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【答案】应助回帖
★ ★ ★ ★ ★ ★ ★ ★ ★ ★
感谢参与，应助指数 +1
jiaoyixiong: 金币+5, 鼓励交流 2013-01-25 22:40:16
haonan609: 金币+5, ★★★很有帮助 2013-01-27 22:15:59
Chem Name Dititanium(III) Dititanium Oxide
Structured Ti4 O7
Sum O7 Ti4
ANX A2B2X7
D(calc) 4.33
Title Structural chemistry of magneli phases tin O(2n-1) (4< n< 9 ) IV.
Superstructure in Ti4 O7 at 140 K
Author(s) le Page, Y.;Marezio, M.
Reference Journal of Solid State Chemistry
(1984), 53, 13-21
Unit Cell 6.918(1) 11.142(2) 15.127(3) 90.64(1) 92.79(1) 91.45(1)
Vol 1164.15
Z 10
Space Group P -1
SG Number 2
Cryst Sys triclinic
Pearson aP110
Wyckoff i55
R Value 0.044
Red Cell P 6.918 11.142 15.127 90.64 92.79 91.45 1164.15
Trans Red 1.000 0.000 0.000 / 0.000 1.000 0.000 / 0.000 0.000 1.000
Comments Subcell in I1-: 5.597, 7.132, 20.364, 67.76, 57.44, 109.02
The structure has been assigned a PDF number (calculated
powder diffraction data): 01-077-1390
The structure has been assigned a PDF number (experimental
powder diffraction data): 18-1402
Temperature in Kelvin: 140
X-ray diffraction from single crystal
At least one temperature factor is implausible or
meaningless but agrees with the value given in the paper.
Atom # OX SITE x y z SOF H ITF(B)
Ti 1 +4 2 i 0.13374(18) 0.89379(11) 0.00613(8) 1. 0 0.095(24)
Ti 2 +4 2 i 0.36482(19) 0.68023(12) 0.03975(9) 1. 0 0.36(3)
Ti 3 +4 2 i 0.32087(18) 0.80133(11) 0.80420(8) 1. 0 0.102(25)
Ti 4 +4 2 i 0.42806(19) 0.42227(11) 0.15872(8) 1. 0 0.23(3)
Ti 5 +4 2 i 0.47681(19) 0.30061(12) 0.39128(9) 1. 0 0.33(3)
Ti 6 +4 2 i 0.24394(18) 0.52828(12) 0.35849(8) 1. 0 0.24(3)
Ti 7 +4 2 i 0.27468(18) 0.41056(11) 0.58989(8) 1. 0 0.135(24)
Ti 8 +4 2 i 0.04298(19) 0.62298(12) 0.56013(9) 1. 0 0.41(3)
Ti 9 +4 2 i 0.07976(19) 0.50910(12) 0.78935(9) 1. 0 0.39(3)
Ti 10 +4 2 i 0.15914(18) 0.28302(12) 0.23984(8) 1. 0 0.25(3)
Ti 11 +3 2 i 0.11846(19) 0.39132(12) 0.00537(9) 1. 0 0.46(3)
Ti 12 +3 2 i 0.35442(19) 0.18370(12) 0.03737(8) 1. 0 0.26(3)
Ti 13 +3 2 i 0.32217(18) 0.29914(12) 0.80415(9) 1. 0 0.29(3)
Ti 14 +3 2 i 0.43731(18) 0.92956(11) 0.15950(8) 1. 0 0.17(3)
Ti 15 +3 2 i 0.51662(18) 0.19888(12) 0.60592(9) 1. 0 0.28(3)
Ti 16 +3 2 i 0.22914(18) 0.02455(11) 0.35805(8) 1. 0 0.20(3)
Ti 17 +3 2 i 0.27945(18) 0.90733(11) 0.59004(8) 1. 0 0.213(25)
Ti 18 +3 2 i 0.04657(19) 0.12182(12) 0.56003(9) 1. 0 0.41(3)
Ti 19 +3 2 i 0.07451(19) 0.00762(12) 0.79180(9) 1. 0 0.31(3)
Ti 20 +3 2 i 0.15333(19) 0.78145(11) 0.23699(8) 1. 0 0.26(3)
O 1 -2 2 i 0.3285(7) 0.3139(4) 0.9441(3) 1. 0 0.49(8)
O 2 -2 2 i 0.1613(7) 0.8871(4) 0.8849(3) 1. 0 0.52(8)
O 3 -2 2 i 0.4254(7) 0.6960(4) 0.9118(3) 1. 0 0.35(8)
O 4 -2 2 i 0.3617(7) 0.4752(5) 0.8059(3) 1. 0 0.63(8)
O 5 -2 2 i 0.6059(7) 0.2708(4) 0.8345(3) 1. 0 0.34(8)
O 6 -2 2 i 0.0911(8) 0.7214(5) 0.0217(3) 1. 0 0.72(9)
O 7 -2 2 i 0.3356(7) 0.5083(5) 0.0585(3) 1. 0 0.69(8)
O 8 -2 2 i 0.7291(7) 0.1089(5) 0.5461(3) 1. 0 0.55(8)
O 9 -2 2 i 0.5390(8) 0.6877(5) 0.4832(3) 1. 0 0.81(9)
O 10 -2 2 i 0.8188(7) 0.4923(4) 0.5173(3) 1. 0 0.42(8)
O 11 -2 2 i 0.7578(8) 0.2761(5) 0.4029(4) 1. 0 0.87(9)
O 12 -2 2 i 0.0126(7) 0.0704(4) 0.4326(3) 1. 0 0.53(8)
O 13 -2 2 i 0.4980(8) 0.5178(5) 0.6249(3) 1. 0 0.67(8)
O 14 -2 2 i 0.7384(8) 0.3130(5) 0.6582(3) 1. 0 0.71(8)
O 15 -2 2 i 0.1430(7) 0.9111(4) 0.1419(3) 1. 0 0.42(8)
O 16 -2 2 i 0.9498(7) 0.4896(5) 0.0804(3) 1. 0 0.60(8)
O 17 -2 2 i 0.2079(7) 0.2968(4) 0.1139(3) 1. 0 0.45(8)
O 18 -2 2 i 0.1459(7) 0.0735(4) 0.0031(3) 1. 0 0.30(8)
O 19 -2 2 i 0.4149(7) 0.8743(5) 0.0325(3) 1. 0 0.49(8)
O 20 -2 2 i 0.8781(7) 0.3144(5) 0.2224(3) 1. 0 0.59(8)
O 21 -2 2 i 0.1317(7) 0.1078(4) 0.2591(3) 1. 0 0.39(8)
O 22 -2 2 i 0.5288(7) 0.7119(5) 0.7472(3) 1. 0 0.52(8)
O 23 -2 2 i 0.3538(7) 0.2870(5) 0.6858(3) 1. 0 0.54(8)
O 24 -2 2 i 0.6228(7) 0.0922(5) 0.7141(3) 1. 0 0.62(8)
O 25 -2 2 i 0.5688(7) 0.8757(4) 0.6057(3) 1. 0 0.25(8)
O 26 -2 2 i 0.8152(7) 0.6674(5) 0.6349(3) 1. 0 0.46(8)
O 27 -2 2 i 0.3057(7) 0.1212(4) 0.8238(3) 1. 0 0.19(8)
O 28 -2 2 i 0.5459(7) 0.9142(4) 0.8582(3) 1. 0 0.21(8)
O 29 -2 2 i 0.9426(7) 0.5072(4) 0.3444(3) 1. 0 0.36(8)
O 30 -2 2 i 0.7363(7) 0.0850(4) 0.2825(3) 1. 0 0.26(8)
O 31 -2 2 i 0.0098(7) 0.8920(5) 0.3153(3) 1. 0 0.56(8)
O 32 -2 2 i 0.9461(7) 0.6751(5) 0.2018(3) 1. 0 0.63(8)
O 33 -2 2 i 0.2167(7) 0.4740(4) 0.2313(3) 1. 0 0.37(8)
O 34 -2 2 i 0.6813(7) 0.9138(5) 0.4231(3) 1. 0 0.53(8)
O 35 -2 2 i 0.9324(7) 0.7073(5) 0.4601(3) 1. 0 0.52(8) |
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