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求助一下物質(zhì)CIF文件: 1.Nb2O5 PDF#37-1468: QM=Star/Calculated; d=Other/Unknown; I=(Unknown) Niobium pentoxide Nb2O5 Radiation=CuKa1 Lambda=1.5406 Filter= Calibration= d-Cutoff= I/Ic(RIR)= Ref= Level-1 PDF Monoclinic, P2(3) Z=14 mp= Cell=20.381x3.825x19.368<90x115.694x90> Pearson= Density(c)=4.542 Density(m)= Mwt= Vol= Ref= Ibid. 2.Nb3.49N4.56O0.44 PDF#89-1202: QM=Star/Calculated; d=Other/Unknown; I=(Unknown) Niobium Nitride Oxide Radiation=CuKa1 Lambda=1.5406 Filter= Calibration= d-Cutoff= I/Ic(RIR)=5.46 Ref= Level-1 PDF Tetragonal, I4/m(87) Z=2 mp= Cell=6.853x6.853x4.311<90x90x90> Pearson= Density(c)=6.481 Density(m)= Mwt= Vol= Ref= Ibid. |
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*data for ICSD #16605 Coll Code 16605 Rec Date 1986/09/25 Mod Date 2007/08/01 Chem Name Niobium Oxide - Ht Structured Nb2 O5 Sum Nb2 O5 ANX A2X5 D(calc) 4.55 Title The crystal structure of the high temperature form of niobium pentoxide Author(s) Gatehouse, B.M.;Wadsley, A.D. Reference Acta Crystallographica (1,1948-23,1967) (1964), 17, 1545-1554 Golden Book of Phase Transitions, Wroclaw (2002), 1, 1-123 Powder Diffraction (1986), 1, 334-345 Unit Cell 21.16 3.822 19.35 90. 119.83 90. Vol 1357.56 Z 14 Space Group P 1 2 1 SG Number 3 Cryst Sys monoclinic Pearson mP98 Wyckoff e47 d2 b a R Value .118 Red Cell P 3.822 19.35 20.367 115.674 90 89.999 1357.561 Trans Red 0.000 -1.000 0.000 / 0.000 0.000 1.000 / -1.000 0.000 -1.000 Comments Only Nb1 violates sp. gr. P12/m1, split position ? Cf. 29 Other setting: a'= 20.367, beta'=115.67 Stable above 1373 K (2nd ref., Tomaszewski), 1073-1373 K: I4/mmm Cell from 3rd ref. (McMurdie et al., National Bureau of Standards): 20.381(3), 3.8249(5), 19.368(2), 115.694(9) The structure has been assigned a PDF number (experimental powder diffraction data): 37-1468 X-ray diffraction from single crystal At least one temperature factor missing in the paper. Atom # OX SITE x y z SOF H Nb 1 +5 1 a 0 0.25 0 1. 0 Nb 2 +5 1 d 0.5 0 0.5 1. 0 Nb 3 +5 2 e 0.1623(5) 0 0.0000(5) 1. 0 Nb 4 +5 2 e 0.2354(5) 0 0.2310(5) 1. 0 Nb 5 +5 2 e 0.3017(5) 0 0.4544(5) 1. 0 Nb 6 +5 2 e 0.3609(5) 0 0.0447(5) 1. 0 Nb 7 +5 2 e 0.4331(5) 0 0.2776(5) 1. 0 Nb 8 +5 2 e 0.5635(5) 0 0.0936(5) 1. 0 Nb 9 +5 2 e 0.6303(5) 0 0.3239(5) 1. 0 Nb 10 +5 2 e 0.0938(5) 0.5 0.2007(5) 1. 0 Nb 11 +5 2 e 0.1598(5) 0.5 0.4245(5) 1. 0 Nb 12 +5 2 e 0.7028(5) 0.5 0.1237(5) 1. 0 Nb 13 +5 2 e 0.7701(5) 0.5 0.3513(5) 1. 0 Nb 14 +5 2 e 0.8990(5) 0.5 0.1635(5) 1. 0 Nb 15 +5 2 e 0.9650(5) 0.5 0.3891(5) 1. 0 O 1 -2 1 b 0 0.5 0.5 1. 0 O 2 -2 1 d 0.5 0.5 0.5 1. 0 O 3 -2 2 e 0.131(4) 0 0.204(4) 1. 0 O 4 -2 2 e 0.200(4) 0 0.443(4) 1. 0 O 5 -2 2 e 0.194(2) 0 0.114(2) 1. 0 O 6 -2 2 e 0.261(2) 0 0.341(2) 1. 0 O 7 -2 2 e 0.260(2) 0 0.014(2) 1. 0 O 8 -2 2 e 0.330(2) 0 0.249(2) 1. 0 O 9 -2 2 e 0.398(2) 0 0.480(2) 1. 0 O 10 -2 2 e 0.407(2) 0 0.155(2) 1. 0 O 11 -2 2 e 0.461(2) 0 0.384(2) 1. 0 O 12 -2 2 e 0.460(2) 0 0.037(2) 1. 0 O 13 -2 2 e 0.535(2) 0 0.295(2) 1. 0 O 14 -2 2 e 0.590(2) 0 0.198(2) 1. 0 O 15 -2 2 e 0.663(2) 0 0.428(2) 1. 0 O 16 -2 2 e 0.657(4) 0 0.096(4) 1. 0 O 17 -2 2 e 0.743(4) 0 0.340(4) 1. 0 O 18 -2 2 e 0.883(4) 0 0.128(4) 1. 0 O 19 -2 2 e 0.944(2) 0 0.028(2) 1. 0 O 20 -2 2 e 0.965(4) 0 0.389(4) 1. 0 O 21 -2 2 e 0.056(2) 0.5 0.075(2) 1. 0 O 22 -2 2 e 0.068(2) 0.5 0.406(2) 1. 0 O 23 -2 2 e 0.135(2) 0.5 0.311(2) 1. 0 O 24 -2 2 e 0.194(4) 0.5 0.215(4) 1. 0 O 25 -2 2 e 0.266(4) 0.5 0.447(4) 1. 0 O 26 -2 2 e 0.355(4) 0.5 0.010(4) 1. 0 O 27 -2 2 e 0.426(4) 0.5 0.241(4) 1. 0 O 28 -2 2 e 0.594(4) 0.5 0.091(4) 1. 0 O 29 -2 2 e 0.658(4) 0.5 0.312(4) 1. 0 O 30 -2 2 e 0.732(2) 0.5 0.231(2) 1. 0 O 31 -2 2 e 0.799(2) 0.5 0.455(2) 1. 0 O 32 -2 2 e 0.793(2) 0.5 0.130(2) 1. 0 O 33 -2 2 e 0.862(2) 0.5 0.365(2) 1. 0 O 34 -2 2 e 0.845(4) 0.5 0.029(4) 1. 0 O 35 -2 2 e 0.933(2) 0.5 0.265(2) 1. 0 O 36 -2 2 e 0.000(2) 0.5 0.176(2) 1. 0 *end for ICSD #16605 |
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*data for ICSD #86059 Coll Code 86059 Rec Date 1999/11/30 Chem Name Niobium Nitride Oxide (3.49/4.56/0.44) Structured Nb3.49 N4.56 O0.44 Sum N4.56 Nb3.49 O0.44 ANX A7X10 D(calc) 6.48 Title Rietveld refinement of (Nb4 N5)- and (Nb5 N6)-related phases in the (Mn) - Nb - O - N system Author(s) Tyutyunnik, A.P.;Grins, J.;Svensson, G. Reference Journal of Alloys Compd. (1998), 278, 83-91 Unit Cell 6.853(1) 6.853(1) 4.311(1) 90. 90. 90. Vol 202.46 Z 2 Space Group I 4/m SG Number 87 Cryst Sys tetragonal Pearson tI17 Wyckoff h2 b a R Value .013 Red Cell I 4.311 5.303 5.303 80.492 66.019 66.019 101.23 Trans Red 0.000 0.000 1.000 / -0.500 -0.500 0.500 / 0.500 -0.500 0.500 Comments Total SOF on at least one site differs from unity (SOF < 0.997 resp. SOF > 1.003) The structure has been assigned a PDF number (calculated powder diffraction data): 01-089-1202 Rietveld profile refinement applied X-ray diffraction (powder) Atom # OX SITE x y z SOF H ITF(B) Nb 1 +4.17 2 a 0 0 0 0.25(3) 0 0.4(1) Nb 2 +4.17 8 h 0.208(2) 0.394(2) 0 0.81(3) 0 0.2(1) N 1 -3 8 h 0.09(1) 0.70(1) 0 0.912 0 1.4(1) O 1 -2 8 h 0.09(1) 0.70(1) 0 0.088 0 1.4(1) N 2 -3 2 b 0 0 0.5 0.912 0 1.2(1) O 2 -2 2 b 0 0 0.5 0.088 0 1.2(1) *end for ICSD #86059 |
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PDF#44-0672: QM=Common(+); d=Film/Visual; I=(Unknown) Oxonium Niobium Oxide H3ONb3O8 Radiation=CuKa1 Lambda=1.5406 Filter= Calibration= 2T=7.870-60.588 I/Ic(RIR)= Ref: Level-1 PDF Orthorhombic, Pnn*(58) Z=4 mp= CELL: 9.183 x 22.47 x 3.775 <90.0 x 90.0 x 90.0> P.S= Density(c)=3.69 Density(m)= Mwt= Vol=778.9 Ref: Ibid. Strong Lines: 11.23/X 3.56/6 7.06/4 2.90/2 2.37/2 3.71/2 3.74/2 2.07/2 2-Theta d(?) I(f) ( h k l ) Theta 1/(2d) 2pi/d n^2 7.870 11.2250 100.0 ( 0 2 0) 3.935 0.0445 0.5597 12.520 7.0640 39.0 ( 1 2 0) 6.260 0.0708 0.8895 15.801 5.6040 14.0 ( 0 4 0) 7.900 0.0892 1.1212 18.500 4.7920 11.0 ( 1 4 0) 9.250 0.1043 1.3112 19.322 4.5900 4.0 ( 2 0 0) 9.661 0.1089 1.3689 20.909 4.2450 7.0 ( 2 2 0) 10.455 0.1178 1.4801 23.765 3.7410 16.0 ( 0 6 0) 11.882 0.1337 1.6795 23.966 3.7100 18.0 ( 0 1 1) 11.983 0.1348 1.6936 24.999 3.5590 63.0 ( 2 4 0) 12.500 0.1405 1.7654 25.704 3.4630 10.0 ( 1 6 0) 12.852 0.1444 1.8144 25.986 3.4260 11.0 ( 1 1 1) 12.993 0.1459 1.8340 26.716 3.3340 6.0 ( 1 2 1) 13.358 0.1500 1.8846 27.751 3.2120 9.0 ( 2 5 0) 13.876 0.1557 1.9562 28.465 3.1330 6.0 ( 0 4 1) 14.233 0.1596 2.0055 30.262 2.9510 12.0 ( 3 2 0) 15.131 0.1694 2.1292 30.785 2.9020 21.0 ( 2 6 0) 15.393 0.1723 2.1651 31.843 2.8080 15.0 ( 0 8 0) 15.921 0.1781 2.2376 32.593 2.7450 8.0 ( 1 5 1) 16.297 0.1821 2.2890 32.939 2.7170 7.0 ( 2 3 1) 16.469 0.1840 2.3125 33.330 2.6860 14.0 ( 3 4 0) 16.665 0.1862 2.3392 37.489 2.3970 4.0 ( 2 8 0) 18.745 0.2086 2.6213 37.949 2.3690 21.0 ( 3 6 0) 18.975 0.2111 2.6523 39.222 2.2950 3.0 ( 4 0 0) 19.611 0.2179 2.7378 40.096 2.2470 8.0 ( 0 10 0) 20.048 0.2225 2.7963 41.364 2.1810 3.0 ( 1 10 0) 20.682 0.2293 2.8809 42.464 2.1270 4.0 ( 4 4 0) 21.232 0.2351 2.9540 43.692 2.0700 15.0 ( 3 8 0) 21.846 0.2415 3.0354 46.308 1.9590 4.0 ( 4 6 0) 23.154 0.2552 3.2073 48.103 1.8900 14.0 ( 1 10 1) 24.051 0.2646 3.3244 48.567 1.8730 5.0 ( 0 12 0) 24.284 0.2670 3.3546 49.611 1.8360 5.0 ( 1 12 0) 24.806 0.2723 3.4222 50.225 1.8150 7.0 ( 3 8 1) 25.112 0.2755 3.4618 51.314 1.7790 8.0 ( 2 10 1) 25.657 0.2811 3.5319 52.454 1.7430 14.0 ( 2 0 2) 26.227 0.2869 3.6048 52.747 1.7340 7.0 ( 2 12 0) 26.374 0.2884 3.6235 53.478 1.7120 6.0 ( 1 5 2) 26.739 0.2921 3.6701 53.955 1.6980 5.0 ( 1 13 0) 26.977 0.2945 3.7003 55.078 1.6660 6.0 ( 2 4 2) 27.539 0.3001 3.7714 59.303 1.5570 6.0 ( 5 5 1) 29.651 0.3211 4.0354 59.981 1.5410 6.0 ( 4 9 1) 29.991 0.3245 4.0773 60.370 1.5320 6.0 ( 2 7 2) 30.185 0.3264 4.1013 60.588 1.5270 6.0 ( 6 1 0) 30.294 0.3274 4.1147 |
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