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求助：无机盐Nd(NO3)3的晶胞参数？谢谢了！！
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| 求助：无机盐Nd(NO3)3的晶胞参数？谢谢了！！ |
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2楼2009-12-02 17:24:29
xi2004
至尊木虫 (职业作家)
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小木虫(金币+0.5):给个红包，谢谢回帖交流
paopaomeng(金币+1,VIP+0):谢谢交流 12-3 17:45
小木虫(金币+0.5):给个红包，谢谢回帖交流
paopaomeng(金币+1,VIP+0):谢谢交流 12-3 17:45
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*data for ICSD #152083 Coll Code 152083 Rec Date 2006/10/01 Chem Name Neodynium Trinitrate(V) Tetrahydrate Structured Nd (N O3)3 (H2 O)4 Sum H8 N3 Nd1 O13 ANX AB3X13 D(calc) 2.52 Title Structure determination of thermal decomposition products from laboratory X-ray powder diffraction Author(s) Bataille, T.;Audebrand, N.;Boultif, A.;Louer, D. Reference Zeitschrift fuer Kristallographie (149,1979-) (2004), 219, 881-891 Unit Cell 10.1744(4) 8.9716(5) 11.7295(5) 90. 97.384(4) 90. Vol 1061.8 Z 4 Space Group P 1 21/c 1 SG Number 14 Cryst Sys monoclinic Pearson mP100 Wyckoff e17 R Value .027 Red Cell P 8.971 10.174 11.729 97.384 90 90 1061.797 Trans Red 0.000 -1.000 0.000 / -1.000 0.000 0.000 / 0.000 0.000 -1.000 Comments Rietveld profile refinement applied X-ray diffraction (powder) 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 Nd 1 +3 4 e 0.2550(1) 0.9048(1) 0.7967(1) 1. 0 N 1 +5 4 e 0.007(2) 0.804(2) 0.913(1) 1. 0 N 2 +5 4 e 0.501(2) 0.737(2) 0.921(1) 1. 0 N 3 +5 4 e 0.273(2) 0.246(1) 0.793(1) 1. 0 O 1 -2 4 e 0.012(1) 0.927(1) 0.8551(8) 1. 0 O 2 -2 4 e 0.112(1) 0.726(1) 0.9136(9) 1. 0 O 3 -2 4 e -0.084(1) 0.775(1) 0.964(1) 1. 0 O 4 -2 4 e 0.394(1) 0.670(1) 0.8777(9) 1. 0 O 5 -2 4 e 0.496(1) 0.879(1) 0.9090(8) 1. 0 O 6 -2 4 e 0.596(1) 0.670(1) 0.9606(9) 1. 0 O 7 -2 4 e 0.164(1) 0.174(1) 0.7893(9) 1. 0 O 8 -2 4 e 0.374(1) 0.156(1) 0.7912(9) 1. 0 O 9 -2 4 e 0.281(1) 0.385(1) 0.7862(9) 1. 0 O 10 -2 4 e 0.176(1) 0.6752(9) 0.6836(9) 1. H2 O 11 -2 4 e 0.271(1) 0.002(1) 0.0096(9) 1. H2 O 12 -2 4 e 0.1434(9) 0.976(1) 0.5960(8) 1. H2 O 13 -2 4 e 0.4157(9) 0.873(1) 0.6519(7) 1. H2 *end for ICSD #152083 是这个吗? |
3楼2009-12-02 17:26:50
xi2004
至尊木虫 (职业作家)
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*data for ICSD #71767 Coll Code 71767 Rec Date 1993/08/22 Chem Name Tetraaquaneodymium Nitrate Dihydrate Structured (Nd (H2 O)4) (N O3)3 (H2 O)2 Sum H12 N3 Nd1 O15 ANX AB3X15 D(calc) 2.29 Title The crystal and molecular structure of Nd(H2O)4(NO3)3.2H2O Author(s) Shi, B.;Wang, J. Reference Xiamen Daxue Xuebao, Ziran Kexueban (1991), 30, 55-58 Unit Cell 6.768(5) 9.195(6) 11.726(7) 69.79(5) 88.93(5) 69.33(5) Vol 636.27 Z 2 Space Group P -1 SG Number 2 Cryst Sys triclinic Pearson aP62 Wyckoff i19 R Value .026 Red Cell P 6.768 9.195 11.726 69.79 88.93 69.33 636.274 Trans Red 1.000 0.000 0.000 / 0.000 1.000 0.000 / 0.000 0.000 1.000 Comments The structure has been assigned a PDF number (calculated powder diffraction data): 01-081-0426 Structure type : Pr(NO3)3(H2O)6 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) Nd 1 +3 2 i 0.19724(2) 0.40137(2) 0.27492(2) 1. 0 1.725(4) O 1 -2 2 i 0.8995(6) 0.6493(5) 0.2982(3) 1. 0 3.99(9) O 2 -2 2 i -.0854(6) 0.6531(5) 0.1144(3) 1. 0 3.95(8) O 3 -2 2 i -.0533(4) 0.3055(3) 0.4292(3) 1. 0 2.85(6) O 4 -2 2 i 0.2640(5) 0.1235(4) 0.4761(4) 1. 0 3.86(8) O 5 -2 2 i 0.2636(4) 0.1356(4) 0.2287(3) 1. 0 3.68(7) O 6 -2 2 i -.0549(4) 0.3110(4) 0.1717(3) 1. 0 3.34(7) O 7 -2 2 i 0.5792(4) 0.2311(4) 0.3238(4) 1. H2 3.35(7) O 8 -2 2 i 0.2830(5) 0.4468(4) 0.4588(3) 1. H2 2.82(6) O 9 -2 2 i 0.3714(5) 0.6040(1) 0.2208(3) 1. H2 3.46(6) O 10 -2 2 i 0.3018(4) 0.4426(4) 0.0673(3) 1. H2 2.87(6) O 11 -2 2 i 0.6713(5) 0.8547(4) 0.1521(4) 1. 0 4.13(9) O 12 -2 2 i 0.0226(5) 0.0818(4) 0.5901(4) 1. 0 4.02(8) O 13 -2 2 i 0.0404(6) 0.0810(4) 0.1366(1) 1. 0 4.24(7) O 14 -2 2 i 0.3762(5) 0.7984(4) -.0144(3) 1. H2 3.53(7) O 15 -2 2 i 0.4066(4) 0.7793(4) 0.3617(3) 1. H2 3.11(7) N 1 +5 2 i 0.8248(4) 0.7234(4) 0.1869(4) 1. 0 2.81(8) N 2 +5 2 i 0.0787(4) 0.1673(4) 0.5008(3) 1. 0 2.54(7) N 3 +5 2 i 0.0824(5) 0.1726(4) 0.1767(4) 1. 0 2.91(7) H 1 +1 2 i 0.6835 0.3066 0.3027 1. 0 0 H 2 +1 2 i 0.3671 0.8828 0.6347 1. 0 0 H 3 +1 2 i 0.3671 0.3828 0.5136 1. 0 0 H 4 +1 2 i 0.789 0.5 0.5136 1. 0 0 H 5 +1 2 i 0.6308 0.3457 0.7265 1. 0 0 H 6 +1 2 i 0.6308 0.3457 0.8476 1. 0 0 H 7 +1 2 i 0.4199 0.3457 0.0605 1. 0 0 H 8 +1 2 i 0.2617 0.5 0 1. 0 0 H 9 +1 2 i 0.2617 0.8457 0.9375 1. 0 0 H 10 +1 2 i 0.3671 0.8828 0 1. 0 0 H 11 +1 2 i 0.7363 0.1523 0.6347 1. 0 0 H 12 +1 2 i 0.5253 0.6523 0.4238 1. 0 0 *end for ICSD #71767 |
4楼2009-12-02 17:27:41
5楼2009-12-07 15:14:13