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【答案】应助回帖
感谢参与，应助指数 +1
*data for ICSD #923
Coll Code 923
Rec Date 1980/01/01
Mod Date 2006/04/01
Chem Name Tricalcium Bis(phosphate(V)) - Alpha, Ht
Structured Ca3 (P O4)2
Sum Ca3 O8 P2
ANX A2B3X8
D(calc) 2.86
Title The crystal structure of alpha-Ca3 (P O4)2
Author(s) Mathew, M.;Schroeder, L.W.;Dickens, B.;Brown, W.E.
Reference Acta Crystallographica B (24,1968-38,1982)
(1977), 33, 1325-1333
Golden Book of Phase Transitions, Wroclaw
(2002), 1, 1-123
Unit Cell 12.887(2) 27.280(4) 15.219(2) 90. 126.20(1) 90.
Vol 4317.53
Z 24
Space Group P 1 21/a 1
SG Number 14
Cryst Sys monoclinic
Pearson mP312
Wyckoff e78
R Value .051
Red Cell P 12.885 12.887 27.28 89.999 90 107.611 4317.521
Trans Red -1.000 0.000 -1.000 / 1.000 0.000 0.000 / 0.000 -1.000 0.000
Comments Stable from 1408 to 1740 K (2nd ref., Tomaszewski), below
R3-c
Cell in other P121/a1 setting: c'=12.885, beta'=107.61,
orthorhombic?
The structure has been assigned a PDF number (calculated
powder diffraction data): 01-070-0364
The structure has been assigned a PDF number (experimental
powder diffraction data): 29-359
X-ray diffraction from single crystal
Atom # OX SITE x y z SOF H
Ca 1 +2 4 e 0.39138(13) 0.02600(4) 0.08612(10) 1. 0
Ca 2 +2 4 e 0.14742(12) 0.04937(4) 0.32729(9) 1. 0
Ca 3 +2 4 e 0.08768(12) 0.07286(4) 0.04976(9) 1. 0
Ca 4 +2 4 e 0.14267(12) 0.08946(4) 0.55957(9) 1. 0
Ca 5 +2 4 e 0.05783(13) 0.08708(4) 0.74743(10) 1. 0
Ca 6 +2 4 e 0.36805(13) 0.13863(4) 0.33207(10) 1. 0
Ca 7 +2 4 e 0.12125(12) 0.19139(4) 0.94434(10) 1. 0
Ca 8 +2 4 e 0.37108(12) 0.21591(4) 0.67698(9) 1. 0
Ca 9 +2 4 e 0.38603(12) 0.23433(4) 0.93751(9) 1. 0
Ca 10 +2 4 e 0.36956(12) 0.25894(4) 0.43849(10) 1. 0
Ca 11 +2 4 e 0.41359(14) 0.24537(4) 0.20819(10) 1. 0
Ca 12 +2 4 e 0.14746(12) 0.30227(4) 0.67533(10) 1. 0
Ca 13 +2 4 e 0.39021(12) 0.35179(5) 0.07293(10) 1. 0
Ca 14 +2 4 e 0.17089(13) 0.37277(4) 0.32417(10) 1. 0
Ca 15 +2 4 e 0.10282(12) 0.41293(4) 0.04926(9) 1. 0
Ca 16 +2 4 e 0.13909(12) 0.42447(4) 0.56149(9) 1. 0
Ca 17 +2 4 e 0.11815(12) 0.41466(4) 0.80001(10) 1. 0
Ca 18 +2 4 e 0.35132(12) 0.47366(4) 0.30781(10) 1. 0
P 1 +5 4 e 0.38800(15) 0.13702(5) 0.11108(11) 1. 0
P 2 +5 4 e 0.37924(16) 0.13123(5) 0.54396(12) 1. 0
P 3 +5 4 e 0.10908(16) 0.19220(5) 0.70029(12) 1. 0
P 4 +5 4 e 0.13563(16) 0.20844(5) 0.15665(12) 1. 0
P 5 +5 4 e 0.12481(15) 0.30784(5) 0.89906(11) 1. 0
P 6 +5 4 e 0.12715(16) 0.29631(5) 0.45789(12) 1. 0
P 7 +5 4 e 0.39490(16) 0.36306(5) 0.29933(12) 1. 0
P 8 +5 4 e 0.37340(15) 0.36794(5) 0.84241(12) 1. 0
P 9 +5 4 e 0.38889(16) 0.47498(5) 0.10213(12) 1. 0
P 10 +5 4 e 0.36219(16) 0.46463(5) 0.52427(12) 1. 0
P 11 +5 4 e 0.13742(16) 0.52919(5) 0.69994(12) 1. 0
P 12 +5 4 e 0.12623(16) 0.53965(5) 0.15574(12) 1. 0
O 1 -2 4 e 0.2761(4) 0.1011(1) 0.0641(3) 1. 0
O 2 -2 4 e 0.3488(4) 0.1793(1) 0.0326(3) 1. 0
O 3 -2 4 e 0.5086(4) 0.1095(1) 0.1384(3) 1. 0
O 4 -2 4 e 0.4290(4) 0.1592(1) 0.2211(3) 1. 0
O 5 -2 4 e 0.3132(4) 0.1366(1) 0.6013(3) 1. 0
O 6 -2 4 e 0.2897(4) 0.1103(1) 0.4287(3) 1. 0
O 7 -2 4 e 0.4194(4) 0.1833(1) 0.5351(3) 1. 0
O 8 -2 4 e 0.5032(4) 0.1002(1) 0.6140(3) 1. 0
O 9 -2 4 e 0.0035(4) 0.2320(1) 0.6347(3) 1. 0
O 10 -2 4 e 0.0845(4) 0.1475(1) 0.6307(3) 1. 0
O 11 -2 4 e 0.2388(4) 0.2181(1) 0.7446(3) 1. 0
O 12 -2 4 e 0.1104(4) 0.1741(1) 0.7957(3) 1. 0
O 13 -2 4 e 0.0070(4) 0.2316(1) 0.1227(3) 1. 0
O 14 -2 4 e 0.1014(4) 0.1557(1) 0.1099(3) 1. 0
O 15 -2 4 e 0.1856(4) 0.2361(1) 0.1007(3) 1. 0
O 16 -2 4 e 0.2366(4) 0.2081(1) 0.2791(3) 1. 0
O 17 -2 4 e 0.2461(4) 0.2766(1) 0.9563(3) 1. 0
O 18 -2 4 e 0.1543(4) 0.3530(1) 0.9698(3) 1. 0
O 19 -2 4 e 0.0116(4) 0.2771(1) 0.8759(3) 1. 0
O 20 -2 4 e 0.0852(4) 0.3257(1) 0.7864(3) 1. 0
O 21 -2 4 e 0.2139(4) 0.2728(1) 0.5702(3) 1. 0
O 22 -2 4 e 0.1847(4) 0.2938(1) 0.3931(3) 1. 0
O 23 -2 4 e 0.1033(4) 0.3501(1) 0.4688(3) 1. 0
O 24 -2 4 e -.0051(4) 0.2706(1) 0.3896(3) 1. 0
O 25 -2 4 e 0.5038(4) 0.4012(1) 0.3672(3) 1. 0
O 26 -2 4 e 0.3707(4) 0.3332(1) 0.3704(3) 1. 0
O 27 -2 4 e 0.2720(4) 0.3944(1) 0.2247(3) 1. 0
O 28 -2 4 e 0.4199(4) 0.3301(1) 0.2315(3) 1. 0
O 29 -2 4 e 0.5017(4) 0.3874(1) 0.8709(3) 1. 0
O 30 -2 4 e 0.3861(4) 0.3117(1) 0.8594(3) 1. 0
O 31 -2 4 e 0.3476(4) 0.3919(1) 0.9191(3) 1. 0
O 32 -2 4 e 0.2571(4) 0.3781(1) 0.7261(3) 1. 0
O 33 -2 4 e 0.2479(4) 0.4592(1) 0.0362(3) 1. 0
O 34 -2 4 e 0.4076(5) 0.5066(2) 0.0330(4) 1. 0
O 35 -2 4 e 0.4774(4) 0.4299(1) 0.1399(3) 1. 0
O 36 -2 4 e 0.4314(4) 0.5011(1) 0.2099(3) 1. 0
O 37 -2 4 e 0.3400(4) 0.4363(1) 0.5990(3) 1. 0
O 38 -2 4 e 0.2842(4) 0.4424(1) 0.4084(3) 1. 0
O 39 -2 4 e 0.3292(4) 0.5193(1) 0.5186(3) 1. 0
O 40 -2 4 e 0.5078(4) 0.4605(1) 0.5782(3) 1. 0
O 41 -2 4 e 0.0163(4) 0.5607(1) 0.6247(3) 1. 0
O 42 -2 4 e 0.1716(4) 0.4979(1) 0.6369(3) 1. 0
O 43 -2 4 e 0.2515(4) 0.5665(1) 0.7643(3) 1. 0
O 44 -2 4 e 0.1269(4) 0.4986(1) 0.7785(3) 1. 0
O 45 -2 4 e 0.0045(4) 0.5568(1) 0.1439(3) 1. 0
O 46 -2 4 e 0.1229(4) 0.4831(1) 0.1540(3) 1. 0
O 47 -2 4 e 0.1189(4) 0.5592(1) 0.0578(3) 1. 0
O 48 -2 4 e 0.2542(4) 0.5551(1) 0.2620(3) 1. 0
Lbl Type U11 U22 U33 U12 U13 U23
Ca1 Ca2+ 0.0210(6) 0.0094(7) 0.0163(7) 0.0029(11) 0.0275(13) 0.0007(10)
Ca2 Ca2+ 0.0066(7) 0.0173(6) 0.0073(7) -.0069(11) 0.0041(11) -.0031(9)
Ca3 Ca2+ 0.0114(7) 0.0106(6) 0.0079(6) 0.0047(11) 0.0085(11) -.0002(9)
Ca4 Ca2+ 0.0077(7) 0.0102(6) 0.0086(6) -.0009(10) 0.0086(11) -.0007(9)
Ca5 Ca2+ 0.0160(8) 0.0098(6) 0.0167(7) -.0043(11) 0.0201(13) -.0051(10)
Ca6 Ca2+ 0.0129(8) 0.0098(6) 0.0178(6) 0.0020(11) 0.0201(12) 0.0046(10)
Ca7 Ca2+ 0.0077(7) 0.0170(7) 0.0145(6) -.0024(12) 0.0113(12) -.0046(10)
Ca8 Ca2+ 0.0072(7) 0.0147(6) 0.0114(6) 0.0068(11) 0.0053(11) 0.0022(10)
Ca9 Ca2+ 0.0113(7) 0.0113(6) 0.0105(6) 0.0063(11) 0.0140(11) 0.0078(10)
Ca10 Ca2+ 0.0083(7) 0.0109(6) 0.0096(6) 0.0057(11) 0.0099(11) 0.0049(9)
Ca11 Ca2+ 0.0209(8) 0.0117(6) 0.0169(7) -.0057(11) 0.0241(13) 0.0025(10)
Ca12 Ca2+ 0.0098(8) 0.0109(6) 0.0152(7) -.0040(11) 0.0149(12) -.0061(9)
Ca13 Ca2+ 0.0082(7) 0.0182(7) 0.0125(7) -.0049(12) 0.0100(12) 0.0037(10)
Ca14 Ca2+ 0.0093(8) 0.0121(6) 0.0123(6) -.0046(11) 0.0023(12) 0.0012(10)
Ca15 Ca2+ 0.0060(7) 0.0113(6) 0.0069(6) 0.0026(10) 0.0038(11) -.0015(9)
Ca16 Ca2+ 0.0081(7) 0.0083(6) 0.0079(6) -.002(1) 0.0071(11) -.0010(9)
Ca17 Ca2+ 0.0102(7) 0.0102(6) 0.0151(6) 0.0046(11) 0.0153(12) -.0007(9)
Ca18 Ca2+ 0.0099(7) 0.0090(6) 0.0138(6) -.0014(11) 0.0126(12) -.0025(9)
P1 P5+ 0.0062(9) 0.0083(9) 0.0087(7) -.0023(13) 0.0061(14) -.0017(11)
P2 P5+ 0.0060(9) 0.0094(8) 0.0099(7) -.0039(13) 0.0080(14) -.0037(11)
P3 P5+ 0.0088(9) 0.0064(8) 0.0098(7) 0.0019(13) 0.0100(14) -.0012(12)
P4 P5+ 0.0072(9) 0.0098(8) 0.0080(7) 0.0042(13) 0.0052(14) -.0020(11)
P5 P5+ 0.0064(9) 0.0079(8) 0.0091(8) 0.0001(13) 0.0087(14) -.0008(12)
P6 P5+ 0.0053(9) 0.0090(8) 0.0112(8) 0.0022(13) 0.0085(14) -.0002(12)
P7 P5+ 0.0076(9) 0.0068(8) 0.0095(7) -.0013(13) 0.0066(14) 0.0007(11)
P8 P5+ 0.0062(9) 0.0087(8) 0.0071(7) 0.0000(13) 0.0051(14) 0.0012(11)
P9 P5+ 0.0083(9) 0.0072(8) 0.0092(8) -.0006(13) 0.0072(15) 0.0008(11)
P10 P5+ 0.0065(9) 0.0090(8) 0.0093(7) 0.0003(13) 0.0080(14) 0.0003(12)
P11 P5+ 0.0104(10) 0.0083(8) 0.0089(7) -.0007(14) 0.0091(15) -.0002(12)
P12 P5+ 0.0065(9) 0.0113(8) 0.0080(7) 0.0007(14) 0.0064(14) -.0022(12)
O1 O2- 0.012(3) 0.012(2) 0.018(2) -.014(4) 0.016(4) -.009(3)
O2 O2- 0.013(3) 0.016(2) 0.017(2) 0.004(4) 0.015(4) 0.013(4)
O3 O2- 0.007(3) 0.021(2) 0.013(2) -.001(4) 0.008(4) -.006(3)
O4 O2- 0.016(3) 0.017(2) 0.013(2) 0.000(4) 0.013(4) -.001(3)
O5 O2- 0.012(3) 0.018(2) 0.018(2) -.007(4) 0.020(4) -.008(3)
O6 O2- 0.014(3) 0.014(2) 0.015(2) -.005(4) 0.019(4) -.006(3)
O7 O2- 0.018(3) 0.015(2) 0.017(2) -.005(4) 0.012(4) 0.004(4)
O8 O2- 0.012(3) 0.025(2) 0.017(2) 0.013(4) 0.015(4) 0.002(4)
O9 O2- 0.010(3) 0.014(2) 0.016(2) 0.002(4) 0.009(4) 0.001(4)
O10 O2- 0.019(3) 0.019(2) 0.019(2) -.004(4) 0.015(4) -.015(4)
O11 O2- 0.009(3) 0.015(2) 0.013(2) 0.000(4) 0.007(4) 0.001(3)
O12 O2- 0.028(3) 0.019(2) 0.020(2) -.040(4) 0.034(5) 0.001(4)
O13 O2- 0.012(3) 0.017(2) 0.019(2) 0.007(4) 0.015(4) 0.005(4)
O14 O2- 0.014(3) 0.015(2) 0.026(2) -.004(4) 0.022(4) -.008(4)
O15 O2- 0.028(3) 0.019(2) 0.025(3) 0.003(4) 0.043(5) 0.007(4)
O16 O2- 0.013(3) 0.024(2) 0.008(2) 0.009(4) -.004(4) -.002(3)
O17 O2- 0.011(3) 0.014(2) 0.019(2) 0.011(4) 0.016(4) 0.009(4)
O18 O2- 0.012(3) 0.015(2) 0.017(2) 0.001(4) 0.008(4) -.021(4)
O19 O2- 0.009(2) 0.016(2) 0.011(2) -.004(4) 0.009(4) 0.001(3)
O20 O2- 0.008(2) 0.017(2) 0.009(2) -.003(4) 0.007(4) 0.001(3)
O21 O2- 0.021(3) 0.017(2) 0.017(2) 0.012(4) 0.024(4) 0.007(4)
O22 O2- 0.019(3) 0.022(2) 0.025(3) 0.018(4) 0.036(5) 0.019(4)
O23 O2- 0.018(3) 0.016(2) 0.024(2) 0.010(4) 0.005(5) -.003(4)
O24 O2- 0.011(3) 0.026(2) 0.021(2) -.016(4) 0.016(4) -.005(4)
O25 O2- 0.008(2) 0.014(2) 0.009(2) -.005(4) 0.006(4) -.001(3)
O26 O2- 0.017(3) 0.020(2) 0.018(2) 0.002(4) 0.025(4) 0.001(4)
O27 O2- 0.010(3) 0.014(2) 0.012(2) 0.005(4) 0.002(4) -.002(3)
O28 O2- 0.018(3) 0.014(2) 0.019(2) -.002(4) 0.025(4) -.006(3)
O29 O2- 0.006(2) 0.014(2) 0.013(2) -.002(4) 0.009(4) -.005(3)
O30 O2- 0.011(3) 0.008(2) 0.020(2) 0.005(4) 0.016(4) 0.003(3)
O31 O2- 0.010(3) 0.014(2) 0.012(2) 0.003(4) 0.012(4) 0.003(3)
O32 O2- 0.008(3) 0.017(2) 0.010(2) -.008(4) -.001(4) 0.004(3)
O33 O2- 0.009(3) 0.041(3) 0.027(3) 0.002(5) 0.015(5) -.023(4)
O34 O2- 0.098(5) 0.040(3) 0.025(3) -.069(7) 0.060(7) -.014(5)
O35 O2- 0.018(3) 0.023(2) 0.015(2) 0.019(4) 0.008(4) -.002(4)
O36 O2- 0.012(3) 0.018(2) 0.012(2) -.002(4) 0.008(4) -.005(3)
O37 O2- 0.014(3) 0.019(2) 0.020(2) 0.004(4) 0.023(4) 0.014(4)
O38 O2- 0.018(3) 0.015(2) 0.015(2) -.006(4) 0.018(4) -.011(3)
O39 O2- 0.014(3) 0.011(2) 0.018(2) 0.003(4) 0.018(4) -.003(3)
O40 O2- 0.006(2) 0.018(2) 0.020(2) -.002(4) 0.014(4) -.001(4)
O41 O2- 0.009(3) 0.017(2) 0.013(2) 0.006(4) 0.002(4) 0.008(4)
O42 O2- 0.025(3) 0.019(2) 0.019(2) -.002(4) 0.030(5) -.007(4)
O43 O2- 0.011(2) 0.011(2) 0.012(2) -.002(4) 0.011(4) 0.000(3)
O44 O2- 0.017(3) 0.017(2) 0.014(2) -.003(4) 0.020(4) -.001(3)
O45 O2- 0.008(3) 0.016(2) 0.018(2) 0.005(4) 0.016(4) 0.000(3)
O46 O2- 0.008(3) 0.011(2) 0.020(2) 0.001(4) 0.009(4) -.001(3)
O47 O2- 0.015(3) 0.019(2) 0.012(2) 0.004(4) 0.016(4) 0.003(4)
O48 O2- 0.010(2) 0.012(2) 0.012(2) 0.001(4) 0.004(4) -.001(3)
*end for ICSD #923 |
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