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[求助]
求助：Nb2O5的cif,帮忙指点一下
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我做的Nb2O5XRD和1840.cif相接近，想把cif导入materials studio中，发现它的cif中，总是会存在Nb-Nb键，哪位高手能指点一下。 data for ICSD #1840 Coll Code 1840 Rec Date 1980/01/01 Mod Date 2010/02/01 Chem Name Niobium Oxide (16.8/42) - T Structured Nb16.8 O42 Sum Nb16.8 O42 ANX A17X42 D(calc) 5.24 Title Die Kristallstruktur von T-Nb2 O5 Author(s) Kato, K.;Tamura, S. Reference Acta Crystallographica B (24,1968-38,1982) (1975), 31, 673-677 Unit Cell 6.175(1) 29.175(4) 3.930(1) 90. 90. 90. Vol 708.01 Z 1 Space Group P b a m SG Number 55 Cryst Sys orthorhombic Pearson oP59 Wyckoff i4 h6 g7 b R Value .054 Red Cell P 3.93 6.175 29.175 90 90 90 708.012 Trans Red 0.000 0.000 1.000 / 1.000 0.000 0.000 / 0.000 1.000 0.000 Comments The structure has been assigned a PDF number (calculated powder diffraction data): 01-071-0336 Temperature factors available X-ray diffraction from single crystal At least one temperature factor missing in the paper. Atom # OX SITE x y z SOF H ITF(B) Nb 1 +5 8 i 0.2807(4) 0.03551(9) 0.5445(13) 0.5 0 0 Nb 2 +5 8 i 0.1857(2) 0.1537(1) 0.5477(7) 0.5 0 0 Nb 3 +5 8 i 0.2522(4) 0.27586(10) 0.5470(14) 0.5 0 0 Nb 4 +5 8 i 0.2376(3) 0.40702(8) 0.5543(7) 0.5 0 0 Nb 5 +5 4 g 0.054(7) 0.3379(20) 0 0.08 0 6.8 Nb 6 +5 4 g 0.434(3) 0.4776(7) 0 0.08 0 1.3 Nb 7 +5 4 g 0.435 0.213 0 0.04 0 0 O 1 -2 4 g 0.2823(17) 0.03881(41) 0 1. 0 0.42 O 2 -2 4 g 0.1900(16) 0.15621(69) 0 1. 0 1.07 O 3 -2 4 g 0.2464(32) 0.27816(73) 0 1. 0 1.82 O 4 -2 4 g 0.2616(21) 0.41403(38) 0 1. 0 0.86 O 5 -2 4 h 0.0627(26) 0.08789(55) 0.5 1. 0 1.24 O 6 -2 4 h 0.0700(22) 0.21991(48) 0.5 1. 0 0.79 O 7 -2 4 h 0.3423(14) 0.34409(70) 0.5 1. 0 0.81 O 8 -2 4 h 0.1166(17) 0.46876(55) 0.5 1. 0 1.25 O 9 -2 4 h 0.4360(19) 0.10596(47) 0.5 1. 0 0.72 O 10 -2 4 h 0.4560(25) 0.19642(55) 0.5 1. 0 2.47 O 11 -2 2 b 0 0 0.5 1. 0 2.37 Lbl Type Beta11 Beta22 Beta33 Beta12 Beta13 Beta23 Nb1 Nb5+ 0.0212(3) 0.00033(2) 0.005(4) 0.00131(9) 0.0006(16) -.0002(4) Nb2 Nb5+ 0.0062(3) 0.00031(2) 0.016(3) -.00075(8) -.0010(7) 0.0000(4) Nb3 Nb5+ 0.0155(5) 0.00059(3) 0.016(5) -.00183(9) 0.0021(18) -.0003(4) Nb4 Nb5+ 0.0052(3) 0.00037(1) 0.021(3) -.00020(5) 0.0024(13) -.0003(4) Std. Notes Transformation Method: Tidy TRANS Origin 0 0 1/2 Std. Cell 6.1750 29.1750 3.9300 90 90 90 Std. Vol. 708.01 Std. Z 1 Std. SG PBAM Std. Atom Atom # OX SITE x y z SOF Nb 1 +5 8 i .28070 .03551 .04450 .500 Nb 2 +5 8 i .18570 .15370 .04770 .500 Nb 3 +5 8 i .25220 .27586 .04700 .500 Nb 4 +5 8 i .23760 .40702 .05430 .500 Nb 5 +5 4 h .05400 .33790 .5 .080 Nb 6 +5 4 h .43400 .47760 .5 .080 Nb 7 +5 4 h .43500 .21300 .5 .040 O 1 -2 4 h .28230 .03881 .5 1. O 2 -2 4 h .19000 .15621 .5 1. O 3 -2 4 h .24640 .27816 .5 1. O 4 -2 4 h .26160 .41403 .5 1. O 5 -2 4 g .06270 .08789 0 1. O 6 -2 4 g .07000 .21991 0 1. O 7 -2 4 g .34230 .34409 0 1. O 8 -2 4 g .11660 .46876 0 1. O 9 -2 4 g .43600 .10596 0 1. O 10 -2 4 g .45600 .19642 0 1. O 11 -2 2 a 0 0 0 1. *end for ICSD #1840 |
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