Borga boy metall boridlarning kristalli tuzilishi (ma'lumotlar sahifasi) - Crystal structure of boron-rich metal borides (data page)

Ushbu sahifada maqolada ishlatiladigan kristalli tuzilish ma'lumotlari mavjud borga boy metall boridlarning kristalli tuzilishi.

Jadval I

YAlB uchun tuzilish ma'lumotlari₁₄^[1]
Atom	Sayt	x	y	z	Ok. *	b_iso(Å²)
Y	8men	0.02511(8)	1/4	0.64217(3)	0.310(1)	Anizotrop
Al	4v	1/4	1/4	1/4	0.708(3)	Anizotrop
B1	8h	0	0.1660(1)	0.9682(1)	1	0.35(1)
B2	8h	0	0.1520(1)	0.3745(1))	1	0.39(1)
B3	8h	0	0.0882(1)	0.1704(1)	1	0.35(1)
B4	16men	0.1602(1)	0.05917(6)	0.83757(7)	1	0.34(1)
B5	16j	0.2482(1)	0.08028(6)	0.45487(8)	1	0.35(1)

Kimyoviy tarkibni Y deb hisoblash mumkin_0.62Al_0.71B₁₄.^[2]

YAlB uchun anizotropik siljish parametrlari₁₄^[1]
Atom	U₁₁(Å²)	U₂₂(Å²)	U₃₃(Å²)	U₁₃(Å²)
Y	0.087(2)	0.00446(8)	0.00466(8)	−0.00045(9)
Al	0.0112(3)	0.0053(2)	0.0196(3)	0.0108(2)

Jadval II

YB uchun tuzilish ma'lumotlari₆₂^[3]
Atom	Sayt	x	y	z	Ok. *	U_tenglama(Å²)
B1	96i	0	0.0374(2)	0.0594(1)	1.0	0.0101(7)
B2	96men	0	0.0759(2)	0.1171(2)	1.0	0.0118(7)
B3	96men	0	0.0387(2)	0.1809(2)	1.0	0.0115(7)
B4	96men	0	0.1486(1)	0.2418(1)	1.0	0.0098(7)
B5	96men	0	0.1855(2)	0.1715(2)	1.0	0.0112(7)
B6	192j	0.0389(1)	0.1401(1)	0.1220(1)	1.0	0.0137(6)
B7	192j	0.0395(1)	0.0816(1)	0.2291(1)	1.0	0.0120(6)
B8	192j	0.0630(1)	0.0775(1)	0.1586(1)	1.0	0.0129(6)
B9	192j	0.0635(1)	0.1455(1)	0.1948(1)	1.0	0.0137(6)
B10	192j	0.1328(3)	0.1744(3)	0.1975(3)	0.758(19)	0.0412(20)
B11	192j	0.2314(4)	0.1607(3)	0.3021(4)	0.531(14)	0.0427(24)
B12	192j	0.1733(4)	0.1273(4)	0.2581(5)	0.293(17)	0.0207(35)
B13	64g	0.2337(8)	0.2337(8)	0.2337(8)	0.076(6)	0.0395(98)
Y1	48f	0.0542(3)	0.25	0.25	0.437(9)	0.0110(9)
Y2	48f	0.0725(11)	0.25	0.25	0.110(12)	0.0414(43)

III jadval

YB uchun tuzilish ma'lumotlari₄₁Si_1.2^a^[4]
Atom	Sayt	x	y	z	Ok. *	b_iso(Å²)
B1.1	8men	0.4362(2)	0.5491(2)	0.0938(3)	1	0.12(5)
B1.2	8men	0.4660(2)	0.4610(2)	0.1572(3)	1	0.15(5)
B1.3	4g	0.4063(3)	0.4711(3)	0	1	0.19(7)
B1.4	4g	0.4852(3)	0.4078(3)	0	1	0.14(6)
B2.1	8men	0.2326(2)	0.4909(2)	0.0981(3)	1	0.14(5)
B2.2	8men	0.2101(2)	0.3281(2)	0.0956(3)	1	0.13(5)
B2.3	8men	0.1664(2)	0.4147(2)	0.1632(3)	1	0.19(5)
B2.4	8men	0.2749(2)	0.4005(2)	0.1586(3)	1	0.13(4)
B2.5	4g	0.1293(3)	0.3702(3)	0	1	0.11(6)
B2.6	4g	0.1379(3)	0.4694(3)	0	1	0.11(6)
B2.7	4g	0.3106(3)	0.4451(3)	0	1	0.15(7)
B2.8	4g	0.2972(3)	0.3466(3)	0	1	0.20(7)
B3.1	8men	0.3793(2)	0.1879(2)	0.0975(3)	1	0.19(5)
B3.2	8men	0.5354(2)	0.2580(2)	0.0946(3)	1	0.13(5)
B3.3	8men	0.4823(2)	0.1772(2)	0.1640(3)	1	0.11(4)
B3.4	8men	0.4350(2)	0.2693(2)	0.1584(3)	1	0.12(5)
B3.5	4g	0.4501(3)	0.1247(3)	0	1	0.19(6)
B3.6	4g	0.3728(3)	0.2753(3)	0	1	0.28(7)
B3.7	4g	0.4682(3)	0.3146(3)	0	1	0.12(6)
B3.8	4g	0.5424(3)	0.1724(3)	0	1	0.14(6)
B4.1	8men	0.2006(2)	0.1543(2)	0.0880(3)	1	0.16(5)
B4.2	8men	0.1315(2)	0.0978(2)	0.1785(3)	1	0.09(4)
B4.3	8men	0.1156(2)	0.1965(2)	0.1737(3)	1	0.18(5)
B4.4	8men	0.2107(2)	0.2414(2)	0.1753(3)	1	0.15(4)
B4.5	8men	0.2905(2)	0.1676(2)	0.1833(3)	1	0.10(4)
B4.6	8men	0.2377(2)	0.0745(2)	0.1817(3)	1	0.15(4)
B4.7	8men	0.1741(2)	0.0671(2)	0.3370(3)	1	0.23(5)
B4.8	8men	0.0972(2)	0.1445(2)	0.3316(3)	1	0.15(5)
B4.9	84men	0.1508(2)	0.2379(2)	0.3301(3)	1	0.11(4)
B4.10	8men	0.2612(2)	0.2215(2)	0.3352(3)	1	0.15(4)
B4.11	8men	0.2720(2)	0.1169(2)	0.3434(3)	1	0.20(5)
B4.12	8men	0.1884(2)	0.1594(2)	0.4149(3)	1	0.28(5)
B5.1	8men	0.1150(2)	0.4078(2)	0.3354(3)	1	0.19(5)
B5.2	8men	0.1066(2)	0.3127(2)	0.4060(3)	1	0.18(5)
B5.3	8men	0.0255(2)	0.4553(2)	0.4053(3)	1	0.20(5)
B5.4	8men	0.0175(2)	0.3589(2)	0.3358(3)	1	0.18(4)
B5.5	4h	0.4628(3)	0.1121(3)	1/2	1	0.27(7)
B5.6	4h	0.1675(3)	0.3812(3)	1/2	1	0.39(7)
B5.7	4h	0.1202(3)	0.4681(3)	1/2	1	0.31(7)
B5.8	4h	0.0108(3)	0.3023(3)	1/2	1	0.28(7)
B6.1	8men	0.3311(2)	0.3858(2)	0.3061(3)	1	0.19(4)
B6.2	8men	0.3530(2)	0.4752(2)	0.4064(3)	1	0.35(5)
B6.3	8men	0.4294(2)	0.4214(2)	0.3063(3)	1	0.14(4)
B6.4	8men	0.4150(2)	0.3223(2)	0.3052(3)	1	0.18(4)
B6.5	8men	0.5013(2)	0.3652(2)	0.4046(3)	1	0.20(4)
B6.6	8men	0.3268(2)	0.2925(2)	0.4058(3)	1	0.43(5)
Si6.7^b	4h	0.2784(3)	0.3866(3)	1/2	0.575(6)	0.22(6)
B6.7^b	4h	0.2785(13)	0.3961(11)	1/2	0.425(6)	0.22(6)
Si6.8^v	4h	0.4429(3)	0.2787(3)	1/2	0.478(6)	0.17(7)
B6.8^v	4h	0.4492(11)	0.2818(12)	1/2	0.522(6)	0.17(7)
Si6.9^d	4h	0.4655(3)	0.4626(3)	1/2	0.440(6)	0.17(8)
B6.9^d	4h	0.4589(9)	0.4537(7)	1/2	0.560(60)	0.17(8)
B7.1	8men	0.3911(4)	0.3747(4)	0.1181(8)	1	0.30^e
B7.2	8men	0.3182(17)	0.2183(16)	0.502(31)	0.46(1)	0.30^e
B7.3	4g	0.4569(3)	0.0212(2)	0	0.23(1)	0.30^e
B7.4	4g	0.0766(4)	0.1555(6)	0	0.29(1)	0.30^e
B7.5	4g	0.1438(11)	0.2507(11)	0	0.18(1)	0.30^e
B7.6	4g	0.2552(10)	0.2629(9)	0	0.43(1)	0.30^e
B7.7	4h	0.2054(15)	0.0230(14)	1/2	0.08(1)	0.30^e
Y	8men	0.39628(1)	0.05199(1)	0.22964(3)	1	0.22^f
Si	4h	0.34402(8)	0.07974(8)	1/2	0.798(6)	0.29^f

^a Raqam n atom belgilashida Bn, n B ga ishora qiladi₁₂-nB ikkinchidan ikosaedrn, n tegishli. Si6.n va B6.n B ga tegishli₁₂Si₃ birlik.

^{b, c, d} Si va B uchastkalari bir xil oraliqda joylashgan bo'lib, ularni Occ. (Si) va Occ. (B) egallagan Si va B atomlari to'liq egallaydi deb taxmin qilinadi, bu erda Occ. (Si) + Occ. (B) = 1. Bor atomining holati mustaqil ravishda termal parametrlarni bir xil interstansiyada Si atomi bilan bir xil qiymatga o'rnatib o'rnatildi.

^e Harorat koeffitsienti ushbu qiymatga o'rnatiladi.

^f Ekvivalent izotropik harorat koeffitsienti. Bu munosabatlardan hisoblab chiqilgan B_tenglama = 4/3(a²β₁₁ + b²β₂₂ + v²β₃₃).

Jadval IVa

Gomologik birikmalar uchun tuzilish ma'lumotlari.

a. ScB ning tuzilish ma'lumotlari_15.5CN^[5]
Atom	Sayt	x	y	z	Ok. *	U_tenglama(nm²×10³)
Sc	2d	1/3	2/3	0.4426(1)	0.93(1)	16.1(4)
B1	6men	0.4909(4)	0.5091(2)	0.2177(2)	1	3.8(4)
B2	6men	0.5580(1)	0.4420(2)	0.0612(1)	1	3.5(4)
B3	6men	0.7737(2)	0.2263(2)	0.3175(2)	1	4.5(4)
B4	6men	0.8383(4)	0.1617(2)	0.1611(2)	1	4.2(4)
B5	6men	0.8945(2)	0.1055(2)	0.4331(2)	1	4.8(4)
B6	1a	0	0	0	1	5(1)
C	2v	0	0	0.1338(3)	1	4.1(9)
N	2d	1/3	2/3	0.2446(3)	1	6.1(8)

Ushbu qiymatlarning yig'indisi 1,0 ga o'rnatildi.

Jadval IVb

b. YB ning tuzilish ma'lumotlari₂₂C₂N^[6]
Atom	Sayt	x	y	z	Ok. *	b_iso(Å³)
Y	6v	0	0	0.349(2)	0.74(4)	0.62(5)
B1	18h	0.223(6)	−0.223(6)	0.442(3)	1.0	2.37(0)
B2	18h	0.557(2)	0.442(8)	0.349(4)	1.0	2.37(0)
B3	18h	0.151(8)	0.303(6)	0.404(3)	1.0	2.37(0)
B4	18h	0.438(0)	0.562(0)	0.379(0)	1.0	2.37(0)
B5	6v	2/3	1/3	0.454(2)	1.01(4)	2.50(4)
B6	18h	0.499(6)	0.500(4)	0.417(5)	1.0	2.37(0)
B7	18h	0.102(1)	−0.102(1)	0.468(5)	1.0	3.37(0)
B8	18h	0.334(9)	0.167(4)	0.494(7)	1.0	2.37(0)
C1	6v	2/3	1/3	0.485(8)	1.16(4)	3.19(0)
C2	6v	2/3	1/3	0.423(2)	0.99(6)	3.19(0)
N	6v	0	0	0.401(3)	0.84(0)	0.95(8)

Jadval IVc

v. YB ning tuzilish ma'lumotlari_28.5C₄^[7]
Atom	Sayt	x	y	z	Ok. *	U_tenglama(nm²×10³)
Y1	6v	0	0	0.3200(1)	0.83(9)	7(1)
C2	6v	0	0	0.2787(2)	1.12(1)	6(3)
C3	6v	2/3	1/3	0.2129(2)	1.06(2)	5(3)
C4	6v	2/3	1/3	0.2639(2)	1.05(3)	11(3)
B5	6v	2/3	1/3	0.2385(3)	1.12(1)	17(4)
C6	6v	1/3	−1/3	0.1922(2)	1.08(5)	11(3)
B7	3b	1/3	−1/3	1/6	1.08(0)	13(6)
B8	18h	0.1096(8)	−0.1096(8)	0.2265(1)	1.0	2(1)
B9	18h	0.2136(17)	0.1068(8)	0.3677(1)	1.0	4(1)
B10	18h	0.2177(18)	0.1089(9)	0.1780(1)	1.0	3(1)
B11	18h	0.1703(8)	−0.1703(8)	0.1968(1)	1.0	3(1)
B12	18h	0.2255(8)	0.4511(17)	0.2498(1)	1.0	3(1)
B13	18h	0.4631(17)	0.2316(8)	0.3462(1)	1.0	3(1)
B14	18h	0.1632(8)	0.3263(17)	0.2795(1)	1.0	3(1)
B15	18h	0.5030(9)	0.4970(9)	0.2690(1)	1.0	4(2)
B16	18h	0.3422(17)	0.1711(8)	0.2077(1)	1.0	4(1)
Miloddan avvalgi17	6v	0	0	0.2506(4)	0.51(9)	6(8)

Jadval Va

Y uchun tuzilish ma'lumotlari_xB₁₂C_0.33Si_3.0 (x = 0,68)^[8]
Atom	Sayt	x	y	z	Ok. *	U_tenglama(nm²×10³)
Y	9e	1/6	1/3	1/3	0.68(1)	6.1(1)
B1	36men	0.4916(1)	0.1556(1)	0.1353(1)	1.0	4.5(1)
B2	36men	0.3671(1)	0.0400(1)	0.2181(1)	1.0	4.6(1)
B3	18h	0.4838(2)	0.2419(1)	0.2307(1)	1.0	7.4(2)
B4	18h	0.2900(2)	0.1450(1)	0.2697(1)	1.0	5.1(2)
C3	6v	2/3	1/3	0.2666(12)	0.58(5)*	2.9(5)
Si1	6v	1/3	2/3	0.2379(0)	1.0	2.7(1)
Si2	18h	0.4648(0)	0.5352(0)	0.2730(0)	1.0	4.1(1)
Si3	6v	2/3	1/3	0.2917(3)	0.42(2)*	1.1(2)

Ushbu qiymatlarning yig'indisi 1,0 ga o'rnatildi.

Jadval Vb

Y ning sanab o'tilgan joylari orasidagi atomlararo masofalar_xB₁₂C_0.33Si_3.0^[8]
Atomlar	Masofa (Å)	Atomlar	Masofa (Å)
C3-B3	1.703(7)	C3-C3	2.198
Si3-B3	1.887(3)	Si3-C3	0.413
C3-Si3	1.786(24)	Si3-Si3	1.373(10)

VI jadval

ScB uchun tuzilish ma'lumotlari_{19 + x}Si_y (x = 0,7, y = 0,18)^a
Atom	Sayt	x	y	z	Ok.	U_tenglama(nm²×10³)
B1	8b	−0.1228	0.2389	0.1261	1.0	5.06
B (2)	8b	−0.0333	0.1355	0.2097	1.0	5.5
B (3)	8b	−0.0428	0.3116	0.2294	1.0	5.18
B (4)	8b	−0.0398	0.3917	0.1159	1.0	5.36
B (5)	8b	−0.0113	0.1129	0.0786	1.0	6.27
B (6)	8b	−0.0273	0.272	0.0277	1.0	5.24
B (7)	8b	0.1154	0.2258	0.244	1.0	5.93
B (8)	8b	0.1027	0.3902	0.192	1.0	5.46
B (9)	8b	0.1265	0.1058	0.1548	1.0	5.73
B (10)	8b	0.127	0.1951	0.0453	1.0	5.04
B (11)	8b	0.1142	0.3624	0.0645	1.0	5.16
B (12)	8b	0.2093	0.2618	0.1403	1.0	5.22
B (13)	8b	0.3187	0.0588	0.3634	1.0	9.81
B (14)	8b	0.3933	0.2069	0.326	1.0	8.95
B (15)	8b	0.2135	0.1978	0.3449	1.0	10.19
B (16)	8b	0.47	0.1142	0.4131	1.0	6.57
B (17)	8b	0.4662	0.2887	0.4239	1.0	6.27
B (18)	8b	0.1903	0.0946	0.4509	0.652	9.15
B (19)	8b	0.2721	0.1861	0.5453	1.0	6.32
B (20)	8b	0.3529	0.042	0.4933	1.0	6.37
B (21)	8b	0.4445	0.1865	0.526	1.0	8.9
B (22)	4a	0.3354	0.3354	0.5	1.0	8.92
B (23)	4a	0.0347	0.0347	0.5	1.0	10.25
B (24)	8b	0.3133	0.3367	0.381	0.631	14.73
Sc (1)	8b	0.2964	0.4857	0.1316	0.811	4.73
Sc (2)	8b	0.2981	0.375	0.2968	0.194	16.22
Sc (3)	8b	0.0849	0.0107	0.3215	0.128	5.66
Si	8b	0.1758	0.0037	0.4227	0.203	10.09

^a Tarkibni tahlil qilish orqali olingan.

VII jadval

ScB uchun tuzilish ma'lumotlari₁₇C_0.25.
Atom	Sayt	x	y	z	Ok.	U_tenglama(nm²×10³)
Sc	12o	0.4251(1)	0.8502(1)	0.7496(2)	1.0	5.8(4)
B1	12p	0.6699(4)	0.7362(4)	0.0	1.0	3.2(9)
B2	12p	0.5300(4)	0.6629(4)	0.0	1.0	6.4(9)
B3	24r	0.5985(3)	0.7380(3)	0.8351(4)	1.0	3.7(7)
B4	12o	0.1419(7)	0.2838(5)	0.9011(6)	1.0	6.6(9)
B5	12o	0.5242(4)	0.2621(2)	0.0986(4)	1.0	4.3(9)
B6	4h	1/3	2/3	0.8288(10)	1.0	5(2)
B7	4h	1/3	2/3	0.6165(10)	1.0	5(2)
B8	24r	0.3077(3)	0.9274(3)	0.6661(4)	1.0	4.4(7)
B9	12g	0.4395(4)	0.0	0.5984(6)	1.0	5.3(8)
B10	12q	0.5375(5)	0.6562(5)	1/2	1.0	6(1)
B11	12n	0.7571(4)	0.0	0.5995(6)	1.0	5.0(9)
B12	12q	0.2266(5)	0.3405(4)	1/2	1.0	6(1)
B13	12o	0.0771(2)	0.1542(5)	0.8347(7)	1.0	4(1)
B14	12n	0.1327(4)	0.0	0.6664(7)	1.0	8(1)
B / C15	6l	0.4694(3)	0.9388(7)	0.0	B / C = 0,73 / 0,27	8(1)
B / C16	6m	0.3944(6)	0.7888(7)	1/2	B / C = 0,80 / 0,20	13(1)
B17	6l	0.0391(12)	0.0782(24)	0.0	0.53	45(8)
B18	6m	0.0379(10)	0.0758(10)	1/2	0.67	44(6)

VIII jadval

Sc uchun tuzilish ma'lumotlari_{0,83 − x}B_{10.0 − y}C_{0,17 + y}Si_{0,083 − z} (x = 0.030, y = 0,36 va z = 0.026).
Atom	Sayt	x	y	z	Ok.	U_tenglama(nm²×10³)
B1	48h	0.0613(2)	0.0613(2)	0.6638(2)	1.0	6.62
B2	48h	0.1209(2)	0.1209(2)	0.6832(2)	1.0	7.03
B3	48h	0.0864(2)	0.0864(2)	0.5206(2)	1.0	7.83
B4	48h	0.1478(2)	0.1478(2)	0.5438(2)	1.0	8.18
B5	48h	0.1899(2)	0.1899(2)	0.9098(2)	1.0	8.17
B, C6	48h	0.2219(2)	0.2219(2)	0.8378(2)	B / C = 0,58 / 0,42	8.38
B7	48h	0.1068(2)	0.1068(2)	0.8320(2)	1.0	5.93
B8	48h	0.1410(2)	0.1410(2)	0.7596(2)	1.0	6.85
B9	48h	0.3018(2)	0.3018(2)	0.4030(3)	1.0	13.28
B10	48h	0.2191(2)	0.2191(2)	0.9796(3)	1.0	11.33
B11	48h	0.7816(2)	0.7816(2)	0.1217(3)	1.0	13.61
B12	48h	0.3019(2)	0.3019(2)	0.4927(3)	1.0	10.07
B13	96men	0.7693(2)	0.9520(2)	0.1663(2)	1.0	14.96
B14	48h	0.0485(2)	0.0485(2)	0.8212(3)	1.0	7.51
B15	48h	0.0340(2)	0.0340(2)	0.1403(3)	1.0	15.19
B16	96men	0.7875(2)	0.9762(2)	0.0845(2)	1.0	16.48
B17	48h	0.0326(2)	0.0326(2)	0.7384(3)	1.0	14.68
B, C18	16e	0.3494(3)	0.3494(3)	0.3494(3)	B / C = 0,51 / 0,49	9.68
B, C19	16e	0.0623(3)	0.0623(3)	0.0623(3)	B / C = 0,85 / 0,15	12.11
B, C20	16e	0.4447(2)	0.4447(2)	0.4447(2)	B / C = 0,73 / 0,27	8.90
C1	16e	0.1947(3)	0.1947(3)	0.1947(3)	1.0	15.45
Si1	4a	0.2500(0)	0.2500(0)	0.2500(0)	1.0	16.19
Si2	4a	0.5000(0)	0.5000(0)	0.5000(0)	0.38	37.82
Sc1	16e	0.9409(04)	0.9409(04)	0.9409(04)	1.0	8.9^a
Sc2	16e	0.1270(07)	0.1270(07)	0.1270(07)	0.99	32.99^a
Sc3	48h	0.0689(04)	0.0689(04)	0.3216(04)	0.95	11.05^a

Atom	U₁₁	U₂₂	U₃₃	U₂₃	U₁₃	U₁₂
Sc1	8.96	8.96	8.96	−0.91	−0.91	−0.91
Sc2	32.99	32.99	32.99	−9.42	−9.42	−9.42
Sc3	12 .25	12.25	8.65	−0.33	−0.33	−0.12

^a Anizotropik issiqlik omillari Sc joylariga qo'llaniladi va U_tenglama (ortogonalizatsiya qilingan izlarning uchdan bir qismi U_ij tensor) ushbu ustunlarda keltirilgan.

IX jadval

Sc uchun tuzilish ma'lumotlari_{4,5 − x}B_{57 − y + z}C_{3,5 − z} (x = 0,27, y = 1,1, z = 0,2).
Atom	Sayt	x	y	z	Ok.	U_tenglama(nm²×10³)
B1	8men	0.3347(1)	0.2050(2)	0.6241(2)	1.0	5.8(4)
B2	8men	0.1410(2)	−0.1034(2)	0.2728(2)	1.0	6.6(4)
B3	8men	0.2612(1)	0.2836(2)	0.6215(2)	1.0	5.8(4)
B4	8men	0.4280(1)	0.2589(2)	0.6235(2)	1.0	6.0(4)
B5	8men	0.3484(2)	0.2963(2)	0.5582(2)	1.0	5.3(4)
B6	8men	0.2823(1)	0.2312(2)	0.7301(2)	1.0	5.4(4)
B7	8men	0.3070(1)	0.3795(2)	0.6211(2)	1.0	5.1(4)
B8	8men	0.4055(1)	0.3652(2)	0.6226(2)	1.0	5.3(4)
B9	8men	0.3898(1)	0.2167(2)	0.7324(2)	1.0	5.8(4)
B10	8men	0.3476(2)	0.3034(2)	0.7929(2)	1.0	6.4(4)
B11	8men	0.2682(1)	0.3424(2)	0.7236(2)	1.0	5.1(4)
B12	8men	0.4371(2)	0.3209(2)	0.7295(2)	1.0	5.9(4)
B13	8men	0.4587(2)	−0.0243(2)	0.8542(2)	1.0	7.4(4)
B14	8men	0.3552(1)	−0.0209(2)	0.7027(2)	1.0	5.8(4)
B15	8men	0.3940(1)	0.0421(2)	0.7953(2)	1.0	5.4(4)
B16	8men	0.3019(2)	−0.0052(2)	0.8126(2)	1.0	6.5(4)
B17	8men	0.6125(2)	0.1769(2)	0.8143(2)	1.0	6.6(4)
B18	8men	0.5250(2)	0.1195(2)	0.7960(2)	1.0	5.9(4)
B19	8men	0.0752(2)	0.3872(2)	0.0943(2)	1.0	6.2(4)
B20	8men	0.6791(2)	0.1048(2)	0.8810(2)	1.0	6.3(4)
B21	8men	0.4539(2)	−0.0273(2)	0.7328(2)	1.0	5.7(4)
B22	8men	0.5951(2)	0.1197(2)	0.7028(2)	1.0	6.4(4)
B23	8men	0.3716(2)	−0.0065(2)	0.9054(2)	1.0	6.7(4)
B24	8men	0.1886(2)	0.3891(2)	0.2408(2)	1.0	6.1(4)
B25	4h	0.5570(2)	0.3161(2)	0.5000(0)	1.0	4.8(6)
B26	8men	0.5896(2)	0.1702(2)	0.6004(2)	1.0	6.1(4)
B27	4h	0.4658(2)	−0.1389(2)	0.5000(0)	1.0	5.9(6)
B28	8men	0.6782(1)	0.2169(2)	0.5618(2)	1.0	5.3(4)
B29	4h	0.3651(2)	−0.1350(2)	0.5000(0)	1.0	3.4(6)
B30	8men	0.5115(1)	0.2348(2)	0.5630(2)	1.0	5.4(4)
C31	4h	0.6546(2)	0.3025(2)	0.5000(0)	1.0	7.3(5)
B32	8men	0.6020(2)	0.2784(2)	0.6021(2)	1.0	5.7(4)
C33	4h	0.1831(2)	0.0261(2)	0.5000(0)	1.0	6.2(5)
C34	4h	0.3222(2)	−0.0486(2)	0.5000(0)	1.0	8.9(6)
B35	8men	0.2270(2)	0.0603(2)	0.6016(2)	1.0	6.3(4)
B36	8men	0.7354(1)	0.5437(2)	0.4379(2)	1.0	6.0(4)
B37	4h	0.7189(2)	0.3766(2)	0.5000(0)	1.0	6.4(6)
B38	4h	0.3734(2)	0.0459(2)	0.5000(0)	1.0	6.8(6)
B39	8men	0.3187(1)	0.0127(2)	0.6004(2)	1.0	5.6(4)
B40	8men	0.3098(2)	0.1178(2)	0.5629(2)	1.0	6.2(4)
B41	8men	0.4507(1)	0.4330(2)	0.5607(2)	1.0	5.2(4)
B42	8men	0.0390(2)	0.0341(2)	0.6004(2)	1.0	6.1(4)
C43	4h	0.5297(2)	0.4086(2)	0.5000(0)	1.0	7.7(6)
B44	4h	0.0943(2)	0.0123(2)	0.5000(0)	1.0	5.9(6)
B45	8men	0.2050(2)	0.1636(2)	0.7716(2)	1.0	6.0(4)
B46	8men	0.0681(2)	0.1263(2)	0.1059(2)	1.0	8.9(5)
B47	8men	0.6154(1)	0.3328(2)	0.7019(2)	1.0	5.3(4)
B48	8men	0.0749(2)	0.0661(2)	0.7017(2)	1.0	6.7(4)
B49	8men	0.1163(2)	0.2096(2)	0.8164(2)	1.0	6.3(4)
B50	8men	0.0317(2)	0.1444(2)	0.7735(2)	1.0	6.1(4)
B51	8men	0.0415(2)	0.0348(2)	0.1842(2)	1.0	7.5(4)
B52	8men	0.1772(1)	0.0777(2)	0.7000(2)	1.0	5.7(4)
B53	8men	0.1314(2)	−0.0047(2)	0.2313(2)	1.0	9.2(4)
B54	8men	0.1279(2)	0.0314(2)	0.1094(2)	1.0	18.9(6)
B55	8men	0.2129(2)	0.0524(2)	0.1870(2)	1.0	7.7(4)
B56	8men	0.1744(2)	0.1361(2)	0.1069(2)	1.0	9.2(5)
B57	8men	0.7574(2)	0.1419(2)	0.9408(2)	1.0	9.6(5)
B58	4g	0.8776(2)	0.2582(3)	0.0000(0)	1.0	9.5(6)
B59	8men	0.8460(2)	0.1852(2)	0.9102(2)	1.0	7.4(5)
B60	4g	0.2774(2)	0.2621(3)	0.0000(0)	1.0	10.1(7)
B61	4g	0.4196(3)	0.3404(3)	0.0000(0)	1.0	17.6(8)
B62	4g	0.1589(4)	0.8983(4)	0.0000(0)	0.58	6.0(16)
C / B63	8men	0.4300(1)	0.1383(1)	0.7908(2)	C / B = 0,80 / 0,20	6.2(4)
B64	4g	0.1305(4)	−0.0080(4)	0.0000(0)	0.78	14.9(15)
C65	4h	0.5219(2)	−0.0431(2)	0.5000(0)	1.0	12.6(6)
B66	4g	0.9242(3)	0.3500(3)	0.0000(0)	1.0	11.9(7)
B67	4g	0.2231(2)	0.1635(2)	0.0000(0)	1.0	8.6(6)
B68	4g	0.0246(2)	0.3536(2)	0.0000(0)	1.0	6.8(6)
B69	4g	0.5216(2)	0.3482(3)	0.0000(0)	1.0	8.3(6)
B70	4g	0.8751(2)	0.4428(3)	0.0000(0)	1.0	10.3(7)
B / Si71	8men	0.1440(4)	0.9256(4)	0.0604(4)	B + Si = 0,30 (B / Si = 0,9 / 0,1)	6.4(10)
Sc1	8men	0.47761(2)	0.24988(3)	0.88052(3)	0.97	6.0(1)^a
Sc2	2a	0.50000(0)	0.50000(0)	0.00000(0)	0.96	14.9(3)^a
Sc3	8men	0.44587(3)	0.10615(3)	0.63668(3)	0.97	6.2(1)^a
Sc4	8men	0.31793(3)	0.15473(3)	0.87857(3)	0.97	7.1(1)^a
Sc5	4g	0.13723(4)	0.27037(4)	0.00000(0)	0.96	8.8(2)^a
Sc6	4g	0.24837(5)	0.00566(5)	0.00000(0)	0.90	9.3(2)^a
Sc7	2v	0.50000(0)	0.00000(0)	0.00000(0)	0.61	8.3(4)^a

Atom	U₁₁	U₂₂	U₃₃	U₂₃	U₁₃	U₁₂
Sc1	5.5(2)	7.6(2)	4.9(2)	−0.8(2)	0.2(1)	0.4(2)
Sc2	14.2(5)	15.2(5)	15.2(5)	0.00	0.00	4.9(4)
Sc3	7.4(2)	5.6(2)	5.5(2)	−0.3(1)	0.3(2)	1.2(1)
Sc4	4.4(2)	11.5(2)	5.4(2)	0.1(2)	0.7(1)	−0.3(2)
Sc5	5.8(3)	11.2(3)	9.5(3)	0.00	0.00	3.0(2)
Sc6	10.3(3)	8.3(3)	9.4(3)	0.00	0.00	−2.6(3)
Sc7	11.3(7)	10.7(7)	2.9(6)	0.00	0.00	−4.6(5)

^a Anizotropik issiqlik omillari Sc joylariga qo'llaniladi va U_tenglama (ortogonalizatsiya qilingan izlarning uchdan bir qismi U_ij tensor) ushbu ustunlarda keltirilgan.

Jadval X

Sc uchun tuzilish ma'lumotlari_{3.67 − x}B_{41.4 − y − z}C_{0,67 + z}Si_{0,33 − w} (x=0.52, y=1.42, z= 1.17 va w=0.02).
Atom	Sayt	x	y	z	Ok.	U_tenglama(nm²×10³)
B1	6n	0.8073(5)	0.4037(3)	0.0812(3)	1.0	6.8(10)
B2	6n	0.0650(5)	0.5325(2)	0.1400(2)	1.0	6.0(9)
B3	6n	0.9269(5)	0.4634(2)	0.0374(2)	1.0	4.4(9)
B4	6n	0.9436(5)	0.4718(3)	0.1852(3)	1.0	6.9(10)
B5	12o	0.8402(4)	0.3568(3)	0.1453(2)	1.0	7.1(7)
B6	12o	0.9843(3)	0.3894(3)	0.1412(2)	1.0	6.0(7)
B7	12o	0.0316(3)	0.4545(3)	0.0749(2)	1.0	5.7(7)
B8	12o	0.8989(4)	0.3458(4)	0.0781(2)	1.0	7.1(7)
B9	6n	0.1969(5)	0.5984(3)	0.1645(3)	1.0	8.0(10)
B10	6n	0.2446(5)	0.6223(3)	0.2375(3)	1.0	8.2(11)
B11	6n	0.2920(2)	0.5839(5)	0.1205(2)	1.0	5.3(9)
B12	6n	0.2647(3)	0.5294(5)	0.1913(2)	1.0	5.7(9)
B13	6n	0.2671(59)	0.2671(5)	0.3155(3)	1.0	8.3(10)
B14	6n	0.8217(3)	0.1784(3)	0.3748(3)	1.0	12.2(11)
B15	6n	0.7742(3)	0.2258(3)	0.2397(2)	1.0	6.1(9)
B16	12o	0.7213(4)	0.0679(4)	0.3317(2)	1.0	10.4(8)
B17	12o	0.8736(4)	0.3358(4)	0.2828(2)	1.0	8.9(7)
B18	6n	0.7304(3)	0.2697(3)	0.2990(3)	1.0	12.0(12)
B19	12o	0.9027(4)	0.2288(4)	0.2599(2)	1.0	8.7(7)
B20	12o	0.8261(5)	0.3023(5)	0.3556(2)	1.0	17.5(10)
B / C21	6n	0.0808(5)	0.0808(5)	0.3880(2)	B / C = 0,55 / 0,45	6.7(9)
B22	6n	0.0675(3)	0.0675(3)	0.3478(2)	1.0	6.8(10)
B23	6n	0.9185(5)	0.0408(2)	0.2783(2)	1.0	5.8(9)
B24	6n	0.9333(3)	0.1334(5)	0.3221(2)	1.0	6.0(10)
B / C25	6l	0.3352(5)	0.5516(5)	0.0	B / C = 0,55 / 0,45	6.8(10)
B26	12o	0.3193(3)	0.4403(4)	0.0374(2)	1.0	5.8(7)
B27	6n	0.1829(2)	0.3658(5)	0.0603(2)	1.0	4.2(9)
B28	6l	0.2238(5)	0.3231(5)	0.0	1.0	5.4(9)
B29	6n	0.2548(3)	0.5096(5)	0.0612(3)	1.0	6.0(9)
B30	12o	0.1777(4)	0.4848(4)	0.3452(2)	1.0	8.9(7)
B31	6n	0.2658(3)	0.5316(6)	0.5902(3)	1.0	11.8(11)
B32	6n	0.1323(3)	0.2646(5)	0.3660(3)	1.0	7.8(10)
B33	6n	0.1854(3)	0.3708(5)	0.3161(3)	1.0	7.7(10)
B34	12o	0.0915(4)	0.3082(4)	0.4271(2)	1.0	8.7(7)
B35	12o	0.0677(4)	0.3465(4)	0.3582(2)	1.0	9.6(7)
B36	12o	0.1183(5)	0.4431(5)	0.4173(2)	1.0	15.6(9)
B37	6n	0.2096(3)	0.7905(3)	0.4609(3)	1.0	9.7(11)
B / C38	6m	0.0027(5)	0.1179(5)	0.5	B / C = 0,65 / 0,35	6.8(9)
B39	6m	0.7666(5)	0.1089(5)	0.5	1.0	6.9(10)
B40	12o	0.9869(4)	0.2146(4)	0.4628(2)	1.0	7.4(7)
B / C41	6n	0.9211(2)	0.1578(5)	0.4421(2)	B / C = 0,45 / 0,55	7.1(9)
B42	6n	0.8514(3)	0.1486(3)	0.4387(3)	1.0	6.7(9)
B43	6l	0.2387(5)	0.2133(5)	0.0	1.0	6.4(10)
B44	12o	0.8843(3)	0.2383(3)	0.0392(2)	1.0	6.0(7)
B45	3j	0.1431(7)	0.0716(3)	0.0	1.0	3.3(13)
B46	6n	0.2359(5)	0.1180(2)	0.0579(2)	1.0	4.6(9)
B47	6n	0.1969(3)	0.3938(6)	0.1835(3)	1.0	12.4(12)
B48	6n	0.1543(3)	0.3086(5)	0.1262(2)	1.0	6.0(10)
B49	12o	0.0178(4)	0.2465(4)	0.2240(2)	1.0	9.9(8)
B50	6n	0.0872(2)	0.1745(5)	0.2267(2)	1.0	6.6(9)
B51	12o	0.0563(4)	0.3250(4)	0.1626(2)	1.0	8.7(7)
B52	6n	0.1530(3)	0.3060(6)	0.2517(3)	1.0	13.3(12)
B53	12o	0.1623(3)	0.1884(3)	0.1601(2)	1.0	5.9(7)
B54	6m	0.4507(8)	0.3567(8)	0.5	1.0	27.0(18)
B55	12o	0.4300(9)	0.9827(9)	0.4547(4)	0.87	43.8(29)
B56	6n	0.5907(5)	0.4093(5)	0.3925(5)	0.66	17.7(32)
B57	6n	0.8050(13)	0.4025(7)	0.4762(6)	0.51	16.9(40)
B58	12o	0.5007(9)	0.3781(9)	0.4206(5)	0.44	12.2(28)
B59	6n	0.8881(16)	0.4440(8)	0.4595(8)	0.55	30.9(53)
C60	2men	0.6667	0.3333	0.7126(5)	1.0	15.9(21)
B61	1a	0.0	0.0	0.0	1.0	10.5(27)
B62	6n	0.1877(5)	0.5939(3)	0.3066(3)	1.0	9.4(11)
C63	6n	0.7421(2)	0.2579(2)	0.1798(2)	1.0	8.6(9)
B / C64	6n	0.9344(5)	0.4672(2)	0.2578(2)	B / C = 0,57 / 0,43	6.2(10)
B65	6n	0.9172(3)	0.0828(3)	0.1237(3)	1.0	6.1(9)
B66	1f	0.6667	0.3333	0.5	1.0	43.4(68)
B / C67	2h	0.3333	0.6667	0.5774(5)	B / C = 0,71 / 0,29	10.5(22)
B68	2men	0.6667	0.3333	0.0639(4)	1.0	5.0(16)
B69	2h	0.3333	0.6667	0.3006(8)	0.49	0.0(44)
Si1	2men	0.6667	0.3333	0.3919(2)	0.87	30.7(16)
Si2	2men	0.6667	0.3333	0.2078(1)	1.0	5.0(5)
Sc1	2g	0.0	0.0	0.17777(8)	0.98	5.5(4)^a
Sc2	3j	0.74237(6)	0.74237(6)	0.0	0.95	7.0(4)^a
Sc3	6n	0.07873(4)	0.07873(4)	0.06563(4)	0.96	4.5(2)^a
Sc4	12o	0.07726(8)	0.43056(8)	0.24776(3)	0.87	9.4(2)^a
Sc5	6n	0.82732(5)	0.82732(5)	0.14302(6)	0.96	19.5(4)^a
Sc6	6n	0.50007(6)	0.50007(6)	0.35580(6)	0.91	14.4(3)^a
Sc7	3k	0.40577(10)	0.40577(10)	0.5	0.88	31.1(9)^a
Sc8	6n	0.74848(9)	0.25152(9)	0.45210(9)	0.49	6.3(5)^a

Atom	U₁₁	U₂₂	U₃₃	U₂₃	U₁₃	U₁₂
Sc1	4.7(5)	4.7(5)	7.1(8)	0.0	0.0	2.4(3)
Sc2	8.5(6)	8.5(6)	7.3(6)	0.0	0.0	6.8(6)
Sc3	4.6(3)	4.6(3)	4.1(4)	0.2(2)	0.2(2)	2.1(4)
Sc4	7.0(4)	8.5(4)	11.6(3)	4.2(3)	1.4(3)	3.1(2)
Sc5	26.9(6)	26.9(6)	18.2(6)	2.8(2)	2.8(2)	23.6(7)
Sc6	13.6(5)	13.6(5)	16.4(6)	0.1(2)	0.1(2)	7.1(5)
Sc7	15.0(9)	15.0(9)	66.7(21)	0.0	0.0	10.3(9)
Sc8	4.9(7)	4.9(7)	7.9(9)	0.8(3)	0.8(3)	1.7(7)

^a Anizotropik issiqlik omillari Sc joylariga qo'llaniladi va U_tenglama (ortogonalizatsiya qilingan izlarning uchdan bir qismi U_ij tensor) ushbu ustunlarda keltirilgan.

Adabiyotlar

^ ^a ^b Korsukova MM, Gurin VN, Kuz'ma YB, Chaban NF, Chixrij SI, Moshchalkov V.V., Braudt NB, Gippius AA, Nyan KK (1989). "LnAlB yangi uchlamchi birikmalarning kristalli tuzilishi, elektr va magnit xususiyatlari₄₄". Fizika holati Solidi A. 114 (1): 265. Bibcode:1989 yil SSSAR.114..265K. doi:10.1002 / pssa.2211140126.
^ Mineral moddalar yilnomasi. Byuro. 1960 yil.
^ Tanaka T, Kamiya K, Numazava T, Sato A, Takenouchi S (2006). "O'tkazilgan metall dopingining YB ning issiqlik o'tkazuvchanligiga ta'siri₆₆". Z. Kristallogr. 221 (5–7): 472. Bibcode:2006ZK .... 221..472T. doi:10.1524 / zkri.2006.221.5-7.472. S2CID 94723178.
^ Xigashi I, Tanaka T, Kobayashi K, Ishizava Y, Takami M (1997). "YB ning kristalli tuzilishi₄₁Si_1.2". J. qattiq davlat kimyosi. 133 (1): 11. Bibcode:1997JSSCh.133 ... 11H. doi:10.1006 / jssc.1997.7307.
^ Leyte-Yasper A, Tanaka T, Burjua L, Mori T, Michiue Y (2004). "Yangi to'rtinchi karbonli va azotli stabillashgan poliboridlar: REB_15.5CN (RE: Sc, Y, Ho, Er, Tm, Lu), kristal tuzilishi va birikma hosil bo'lishi ". J. qattiq davlat kimyosi. 177 (2): 431. Bibcode:2004 yil JSSCh.177..431L. doi:10.1016 / j.jssc.2003.02.003.
^ Zhang FX, Leithe-Jasper A, Xu J, Matsui Y, Tanaka T, Okada S (2001). "Noyob Yer Boriga boy qattiq moddalar". J. qattiq davlat kimyosi. 159 (1): 174. Bibcode:2001JSSCh.159..174Z. doi:10.1006 / jssc.2001.9147.
^ Zhang FX, Xu FF, Mori T, Liu QL, Sato A, Tanaka T (2001). "Borga boy bo'lgan yangi noyob er moddalarining kristalli tuzilishi: REB_28.5C₄". J. Qotishmalar komp. 329 (1–2): 168. doi:10.1016 / S0925-8388 (01) 01581-X.
^ ^a ^b Tanaka T, Sato A, Zhang FX (2009). "To'rtlamchi RE-B-C-Si birikmalarining tuzilishini takomillashtirish: Y_{3 − x}(B.₁₂)₃(CSi) Si₈ (x-0,96) va Dy_{3 − x}(B.₁₂)₃(CSi) Si₈ (x ≈ 0,90) ". J. Fiz.: Konf. Ser. 176 (1): 012015. Bibcode:2009JPhCS.176a2015T. doi:10.1088/1742-6596/176/1/012015.

[korsukova-1] Korsukova MM, Gurin VN, Kuz'ma YB, Chaban NF, Chixrij SI, Moshchalkov V.V., Braudt NB, Gippius AA, Nyan KK (1989). "LnAlB yangi uchlamchi birikmalarning kristalli tuzilishi, elektr va magnit xususiyatlari₄₄". Fizika holati Solidi A. 114 (1): 265. Bibcode:1989 yil SSSAR.114..265K. doi:10.1002 / pssa.2211140126.

[2] Mineral moddalar yilnomasi. Byuro. 1960 yil.

[tanakayb66-3] Tanaka T, Kamiya K, Numazava T, Sato A, Takenouchi S (2006). "O'tkazilgan metall dopingining YB ning issiqlik o'tkazuvchanligiga ta'siri₆₆". Z. Kristallogr. 221 (5–7): 472. Bibcode:2006ZK .... 221..472T. doi:10.1524 / zkri.2006.221.5-7.472. S2CID 94723178.

[higashiyb50-4] Xigashi I, Tanaka T, Kobayashi K, Ishizava Y, Takami M (1997). "YB ning kristalli tuzilishi₄₁Si_1.2". J. qattiq davlat kimyosi. 133 (1): 11. Bibcode:1997JSSCh.133 ... 11H. doi:10.1006 / jssc.1997.7307.

[jasper1-5] Leyte-Yasper A, Tanaka T, Burjua L, Mori T, Michiue Y (2004). "Yangi to'rtinchi karbonli va azotli stabillashgan poliboridlar: REB_15.5CN (RE: Sc, Y, Ho, Er, Tm, Lu), kristal tuzilishi va birikma hosil bo'lishi ". J. qattiq davlat kimyosi. 177 (2): 431. Bibcode:2004 yil JSSCh.177..431L. doi:10.1016 / j.jssc.2003.02.003.

[zhangyb22c2n-6] Zhang FX, Leithe-Jasper A, Xu J, Matsui Y, Tanaka T, Okada S (2001). "Noyob Yer Boriga boy qattiq moddalar". J. qattiq davlat kimyosi. 159 (1): 174. Bibcode:2001JSSCh.159..174Z. doi:10.1006 / jssc.2001.9147.

[zhangyb28.5c4-7] Zhang FX, Xu FF, Mori T, Liu QL, Sato A, Tanaka T (2001). "Borga boy bo'lgan yangi noyob er moddalarining kristalli tuzilishi: REB_28.5C₄". J. Qotishmalar komp. 329 (1–2): 168. doi:10.1016 / S0925-8388 (01) 01581-X.

[tanakaREBSi3-8] Tanaka T, Sato A, Zhang FX (2009). "To'rtlamchi RE-B-C-Si birikmalarining tuzilishini takomillashtirish: Y_{3 − x}(B.₁₂)₃(CSi) Si₈ (x-0,96) va Dy_{3 − x}(B.₁₂)₃(CSi) Si₈ (x ≈ 0,90) ". J. Fiz.: Konf. Ser. 176 (1): 012015. Bibcode:2009JPhCS.176a2015T. doi:10.1088/1742-6596/176/1/012015.

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