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【答案】应助回帖
★ ★ ★ ★ ★ ★ ★ ★ ★ ★ 感谢参与,应助指数 +1 鞠天国: 金币+10, ★有帮助 2017-11-21 15:21:56
*data for ICSD #2634
Coll Code 2634
Rec Date 1980/01/01
Mod Date 2003/04/01
Chem Name Dilanthanum Tris(molybdate)
Structured La2 (Mo O4)3
Sum La2 Mo3 O12
ANX A2B3X12
D(calc) 4.86
Title Crystal structure of La (Mo O4)3, a new ordered defect Scheelite type
Author(s) Jeitschko, W.
Reference Acta Crystallographica B (24,1968-38,1982)
(1973), 29, 2074-2081
Phase Transition
(1992), 38, 127-220
Unit Cell 17.006(4) 11.952(2) 16.093(3) 90. 108.44(3) 90.
Vol 3103.05
Z 12
Space Group C 1 2/c 1
SG Number 15
Cryst Sys monoclinic
Pearson mS204
Wyckoff f25 e
R Value .055
Red Cell C 10.392 10.392 16.093 75.001 75.001 70.199 1551.523
Trans Red -0.500 0.500 0.000 / -0.500 -0.500 0.000 / 0.000 0.000 1.000
Comments Stable up to 1121 K (2nd ref., Tomaszewski), above I41/a
The structure has been assigned a PDF number (calculated
powder diffraction data): 01-070-1382
The structure has been assigned a PDF number (experimental
powder diffraction data): 26-821
Temperature factors available
X-ray diffraction from single crystal
Unusual difference between calculated and measured density
Atom # OX SITE x y z SOF H ITF(B)
La 1 +3 8 f 0.00680(5) 0.62464(8) 0.08908(6) 1. 0 0
La 2 +3 8 f 0.16545(6) 0.12766(7) 0.30250(6) 1. 0 0
La 3 +3 8 f 0.16552(6) 0.87816(7) 0.47751(6) 1. 0 0
Mo 1 +6 8 f 0.00723(8) 0.12871(13) 0.42092(9) 1. 0 0
Mo 2 +6 8 f 0.16659(10) 0.63204(12) 0.30928(10) 1. 0 0
Mo 3 +6 8 f 0.17144(9) 0.37590(11) 0.13722(10) 1. 0 0
Mo 4 +6 8 f 0.16166(10) 0.38554(11) 0.46572(10) 1. 0 0
Mo 5 +6 4 e 0 0.87311(16) 0.25 1. 0 0
O 1 -2 8 f 0.0719(7) 0.0509(9) 0.0547(7) 1. 0 1.31
O 2 -2 8 f 0.4086(6) 0.5484(8) 0.0968(6) 1. 0 0.79
O 3 -2 8 f 0.0444(7) 0.1977(9) 0.1774(7) 1. 0 1.15
O 4 -2 8 f 0.4538(6) 0.7225(8) 0.9941(7) 1. 0 1.09
O 5 -2 8 f 0.0872(6) 0.5535(9) 0.3293(7) 1. 0 1.28
O 6 -2 8 f 0.2441(7) 0.5554(8) 0.2835(7) 1. 0 1.11
O 7 -2 8 f 0.1155(7) 0.7108(9) 0.2163(7) 1. 0 1.49
O 8 -2 8 f 0.2171(7) 0.7162(8) 0.4056(7) 1. 0 1.15
O 9 -2 8 f 0.2068(7) 0.2842(8) 0.2245(7) 1. 0 1.2
O 10 -2 8 f 0.1186(7) 0.3030(8) 0.0360(7) 1. 0 1.01
O 11 -2 8 f 0.2575(6) 0.4511(8) 0.1240(6) 1. 0 0.81
O 12 -2 8 f 0.0999(7) 0.4676(9) 0.1581(7) 1. 0 1.34
O 13 -2 8 f 0.2132(7) 0.6813(9) 0.0652(7) 1. 0 1.66
O 14 -2 8 f 0.1296(7) 0.2878(9) 0.3801(7) 1. 0 1.22
O 15 -2 8 f 0.2347(7) 0.4794(9) 0.4470(7) 1. 0 1.43
O 16 -2 8 f 0.0746(6) 0.4571(8) 0.4840(6) 1. 0 0.94
O 17 -2 8 f 0.0482(6) 0.7968(8) 0.3507(6) 1. 0 0.52
O 18 -2 8 f 0.0758(7) 0.9609(9) 0.2331(7) 1. 0 1.29
Lbl Type Beta11 Beta22 Beta33 Beta12 Beta13 Beta23
La1 La3+ 0.00127(4) 0.00138(8) 0.00102(4) 0.00010(3) -.00010(4) 0.00063(3)
La2 La3+ 0.00136(4) 0.00124(6) 0.00094(4) 0.00004(4) -.00002(4) 0.00062(3)
La3 La3+ 0.00127(4) 0.00109(7) 0.00098(4) 0.00005(4) 0.00010(4) 0.00058(3)
Mo1 Mo6+ 0.00128(7) 0.00188(13) 0.00121(7) -.00007(6) -.00032(6) 0.00076(6)
Mo2 Mo6+ 0.00118(6) 0.00256(10) 0.00098(6) -.00007(7) -.00020(7) 0.00053(5)
Mo3 Mo6+ 0.00113(6) 0.00169(10) 0.00095(6) 0.00012(6) 0.00019(6) 0.00045(5)
Mo4 Mo6+ 0.00130(6) 0.00164(9) 0.00117(6) 0.00030(7) -.00015(6) 0.00061(5)
Mo5 Mo6+ 0.00114(8) 0.00125(14) 0.00083(9) 0 0 0.00032(6)
Std. Notes Transformation Method: Tidy
TRANS Origin 0 0 1/2
Std. Cell 17.0060 11.9520 16.0930 90 108.440 90
Std. Vol. 3103.05
Std. Z 12
Std. SG C12/C1
Std. Atom
Atom # OX SITE x y z SOF
La 1 +3 8 f .00680 .37536 .08908 1.
La 2 +3 8 f .33455 .37234 .19750 1.
La 3 +3 8 f .16552 .12184 .47751 1.
Mo 1 +6 8 f .49277 .37129 .07908 1.
Mo 2 +6 8 f .16659 .36796 .30928 1.
Mo 3 +6 8 f .32856 .12410 .36278 1.
Mo 4 +6 8 f .33834 .11446 .03428 1.
Mo 5 +6 4 e 0 .12689 .25 1.
O 1 -2 8 f .07190 .05090 .55470 1.
O 2 -2 8 f .40860 .45160 .09680 1.
O 3 -2 8 f .45560 .30230 .32260 1.
O 4 -2 8 f .04620 .22250 .00590 1.
O 5 -2 8 f .08720 .44650 .32930 1.
O 6 -2 8 f .24410 .44460 .28350 1.
O 7 -2 8 f .11550 .28920 .21630 1.
O 8 -2 8 f .21710 .28380 .40560 1.
O 9 -2 8 f .29320 .21580 .27550 1.
O 10 -2 8 f .11860 .30300 .53600 1.
O 11 -2 8 f .24250 .04890 .37600 1.
O 12 -2 8 f .40010 .03240 .34190 1.
O 13 -2 8 f .21320 .31870 .06520 1.
O 14 -2 8 f .37040 .21220 .11990 1.
O 15 -2 8 f .26530 .02060 .05300 1.
O 16 -2 8 f .42540 .04290 .01600 1.
O 17 -2 8 f .04820 .20320 .35070 1.
O 18 -2 8 f .07580 .03910 .23310 1.
*end for ICSD #2634 |
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