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本帖最后由 zyzhang 于 2018-6-1 23:01 编辑
*data for ICSD #100593
CopyRight ?2010 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of
Commerce on behalf of the United States. All rights reserved.
Coll Code 100593
Rec Date 1980/01/01
Mod Date 2006/04/01
Chem Name Trisodium Neodymium Bis(phosphate(V))
Structured Na3 Nd (P O4)2
Sum Na3 Nd1 O8 P2
ANX AB2C3X8
D(calc) 3.93
Title The crystal structure of a new high - Nd - concentration laser
material: Na3 Nd (P O4)2
Author(s) Salmon, R.;Parent, C.;Vlasse, M.;le Flem, G.
Reference Materials Research Bulletin
(1978), 13, 439-444
Golden Book of Phase Transitions, Wroclaw
(2002), 1, 1-123
Unit Cell 15.874(8) 13.952(8) 18.470(9) 90. 90. 90.
Vol 4090.63
Z 24
Space Group P b c 21
SG Number 29
Cryst Sys orthorhombic
Pearson oP336
Wyckoff a84
R Value 0.06
Red Cell P 13.952 15.874 18.47 89.999 89.999 90 4090.625
Trans Red 0.000 1.000 0.000 / 1.000 0.000 0.000 / 0.000 0.000 -1.000
Comments Stable up to 1310 K (2nd ref., Tomaszewski), above P3-m1
The structure has been assigned a PDF number (calculated
powder diffraction data): 01-083-1689
The structure has been assigned a PDF number (experimental
powder diffraction data): 41-177
Temperature factors available
X-ray diffraction from single crystal
Atom # OX SITE x y z SOF H ITF(B)
Na 1 +1 4 a 0.002(1) 0.397(1) 0.258(1) 1. 0 0.7
Na 2 +1 4 a 0.003(2) 0.296(1) 0.073(1) 1. 0 0.9
Na 3 +1 4 a 0.020(2) 0.548(2) 0.404(1) 1. 0 1.9
Na 4 +1 4 a 0.189(2) 0.363(2) 0.975(1) 1. 0 1.8
Na 5 +1 4 a 0.160(1) 0.450(1) 0.151(1) 1. 0 0.7
Na 6 +1 4 a 0.163(1) 0.274(1) 0.312(1) 1. 0 0.3
Na 7 +1 4 a 0.330(1) 0.380(1) 0.251(1) 1. 0 0.6
Na 8 +1 4 a 0.330(1) 0.511(1) 0.421(1) 1. 0 0.4
Na 9 +1 4 a 0.333(2) 0.297(2) 0.073(1) 1. 0 1.5
Na 10 +1 4 a 0.510(1) 0.367(1) 0.975(1) 1. 0 0.3
Na 11 +1 4 a 0.501(2) 0.446(2) 0.162(1) 1. 0 1.3
Na 12 +1 4 a 0.500(1) 0.304(1) 0.317(1) 1. 0 0.7
Na 13 +1 4 a 0.678(1) 0.379(2) 0.255(1) 1. 0 1.3
Na 14 +1 4 a 0.682(1) 0.513(1) 0.415(1) 1. 0 0.3
Na 15 +1 4 a 0.670(2) 0.295(2) 0.077(1) 1. 0 1.3
Na 16 +1 4 a 0.822(1) 0.364(1) 0.978(1) 1. 0 0.5
Na 17 +1 4 a 0.838(1) 0.447(1) 0.152(1) 1. 0 0.7
Na 18 +1 4 a 0.839(2) 0.272(2) 0.310(1) 1. 0 1.3
Nd 1 +3 4 a 0.9934(2) 0.1389(2) 0.2171(1) 1. 0 0.62
Nd 2 +3 4 a 0.1648(2) 0.1131(2) 0.9988(1) 1. 0 0.78
Nd 3 +3 4 a 0.3347(3) 0.1377(2) 0.2257(1) 1. 0 0.79
Nd 4 +3 4 a 0.5140(2) 0.1116(2) 0.0068(1) 1. 0 0.63
Nd 5 +3 4 a 0.6400(2) 0.1288(2) 0.2339(2) 1. 0 0.53
Nd 6 +3 4 a 0.8596(2) 0.1168(2) 0.9928(2) 1. 0 0.43
P 1 +5 4 a 0.0074(9) 0.2840(8) 0.3995(6) 1. 0 0.2
P 2 +5 4 a 0.9946(9) 0.5100(8) 0.0724(6) 1. 0 0.2
P 3 +5 4 a 0.1703(9) 0.2250(9) 0.1467(7) 1. 0 0.4
P 4 +5 4 a 0.1637(9) 0.0174(9) 0.3184(7) 1. 0 0.5
P 5 +5 4 a 0.3474(9) 0.2669(9) 0.4087(7) 1. 0 0.3
P 6 +5 4 a 0.3384(9) 0.0197(8) 0.0801(6) 1. 0 0.2
P 7 +5 4 a 0.4961(9) 0.2348(9) 0.1503(7) 1. 0 0.6
P 8 +5 4 a 0.4918(9) 0.0255(8) 0.3235(6) 1. 0 0.3
P 9 +5 4 a 0.6706(9) 0.2651(9) 0.4081(7) 1. 0 0.2
P 10 +5 4 a 0.6692(9) 0.0214(9) 0.0792(7) 1. 0 0.3
P 11 +5 4 a 0.8227(9) 0.0176(9) 0.3219(7) 1. 0 0.3
P 12 +5 4 a 0.8238(9) 0.2183(9) 0.1440(7) 1. 0 0.3
O 1 -2 4 a 0.968(3) 0.373(3) 0.412(2) 1. 0 2.
O 2 -2 4 a 0.945(2) 0.222(2) 0.449(2) 1. 0 0.7
O 3 -2 4 a 0.013(3) 0.256(3) 0.323(2) 1. 0 2.
O 4 -2 4 a 0.100(2) 0.269(2) 0.428(2) 1. 0 0.3
O 5 -2 4 a 0.005(2) 0.117(2) 0.059(1) 1. 0 0.8
O 6 -2 4 a 0.001(2) 0.994(2) 0.156(1) 1. 0 0.3
O 7 -2 4 a 0.090(2) 0.973(2) 0.036(2) 1. 0 0.9
O 8 -2 4 a 0.928(2) 0.961(3) 0.030(2) 1. 0 1.
O 9 -2 4 a 0.161(2) 0.120(2) 0.136(1) 1. 0 0.6
O 10 -2 4 a 0.176(3) 0.255(3) 0.065(2) 1. 0 1.2
O 11 -2 4 a 0.082(3) 0.262(3) 0.174(2) 1. 0 1.2
O 12 -2 4 a 0.240(3) 0.259(3) 0.197(2) 1. 0 2.
O 13 -2 4 a 0.158(2) 0.996(2) 0.397(2) 1. 0 0.9
O 14 -2 4 a 0.070(3) 0.045(3) 0.292(2) 1. 0 1.8
O 15 -2 4 a 0.192(3) 0.925(3) 0.279(2) 1. 0 1.4
O 16 -2 4 a 0.222(2) 0.096(2) 0.296(1) 1. 0 0.3
O 17 -2 4 a 0.319(2) 0.180(2) 0.453(2) 1. 0 0.6
O 18 -2 4 a 0.337(2) 0.260(2) 0.323(1) 1. 0 0.3
O 19 -2 4 a 0.432(3) 0.295(3) 0.426(2) 1. 0 1.2
O 20 -2 4 a 0.282(2) 0.362(3) 0.422(2) 1. 0 1.4
O 21 -2 4 a 0.339(2) 0.132(3) 0.079(2) 1. 0 1.3
O 22 -2 4 a 0.332(3) 0.982(2) 0.156(2) 1. 0 0.3
O 23 -2 4 a 0.417(2) 0.982(2) 0.042(2) 1. 0 0.8
O 24 -2 4 a 0.263(2) 0.982(2) 0.038(2) 1. 0 0.3
O 25 -2 4 a 0.492(2) 0.121(2) 0.158(1) 1. 0 0.5
O 26 -2 4 a 0.506(2) 0.273(2) 0.072(1) 1. 0 0.3
O 27 -2 4 a 0.572(2) 0.275(2) 0.191(1) 1. 0 0.3
O 28 -2 4 a 0.419(2) 0.284(2) 0.180(2) 1. 0 0.6
O 29 -2 4 a 0.505(2) 0.995(2) 0.405(1) 1. 0 0.3
O 30 -2 4 a 0.513(2) 0.137(2) 0.319(1) 1. 0 0.3
O 31 -2 4 a 0.555(3) 0.970(3) 0.271(2) 1. 0 2.
O 32 -2 4 a 0.402(3) 0.016(3) 0.301(2) 1. 0 1.2
O 33 -2 4 a 0.656(2) 0.175(2) 0.449(1) 1. 0 0.3
O 34 -2 4 a 0.669(2) 0.250(2) 0.323(1) 1. 0 0.3
O 35 -2 4 a 0.766(2) 0.294(2) 0.426(2) 1. 0 0.6
O 36 -2 4 a 0.621(3) 0.348(3) 0.423(2) 1. 0 2.
O 37 -2 4 a 0.638(3) 0.129(3) 0.080(2) 1. 0 1.3
O 38 -2 4 a 0.681(2) 0.987(2) 0.156(2) 1. 0 0.4
O 39 -2 4 a 0.750(2) 0.009(2) 0.035(2) 1. 0 0.6
O 40 -2 4 a 0.592(2) 0.982(2) 0.037(2) 1. 0 0.7
O 41 -2 4 a 0.843(2) 0.990(2) 0.402(2) 1. 0 0.7
O 42 -2 4 a 0.865(3) 0.935(3) 0.275(2) 1. 0 2.1
O 43 -2 4 a 0.735(2) 0.044(2) 0.309(2) 1. 0 0.4
O 44 -2 4 a 0.893(3) 0.097(3) 0.298(2) 1. 0 2.
O 45 -2 4 a 0.854(2) 0.116(3) 0.135(2) 1. 0 0.9
O 46 -2 4 a 0.807(3) 0.264(3) 0.067(2) 1. 0 1.3
O 47 -2 4 a 0.906(2) 0.283(2) 0.177(2) 1. 0 0.7
O 48 -2 4 a 0.751(2) 0.235(2) 0.195(2) 1. 0 0.9
Std. Notes Transformation Method: Tidy
REMARK Transformed from setting P b c 21.--> P c a 21
TRANS b,-a,c -x,-y,-z
Std. Cell 13.9520 15.8740 18.4700 90 90 90
Std. Vol. 4090.63
Std. Z 24
Std. SG PCA21
Std. Atom
Atom # OX SITE x y z SOF
Na 1 +1 4 a .89700 .00200 .24200 1.
Na 2 +1 4 a .79600 .00300 .42700 1.
Na 3 +1 4 a .04800 .02000 .09600 1.
Na 4 +1 4 a .63700 .18900 .02500 1.
Na 5 +1 4 a .45000 .84000 .34900 1.
Na 6 +1 4 a .77400 .16300 .18800 1.
Na 7 +1 4 a .38000 .67000 .24900 1.
Na 8 +1 4 a .01100 .33000 .07900 1.
Na 9 +1 4 a .29700 .66700 .42700 1.
Na 10 +1 4 a .13300 .49000 .02500 1.
Na 11 +1 4 a .44600 .49900 .33800 1.
Na 12 +1 4 a .30400 .50000 .18300 1.
Na 13 +1 4 a .37900 .32200 .24500 1.
Na 14 +1 4 a .51300 .31800 .08500 1.
Na 15 +1 4 a .29500 .33000 .42300 1.
Na 16 +1 4 a .13600 .17800 .02200 1.
Na 17 +1 4 a .44700 .16200 .34800 1.
Na 18 +1 4 a .27200 .16100 .19000 1.
Nd 1 +3 4 a .13890 .00660 .28290 1.
Nd 2 +3 4 a .61310 .16480 .50120 1.
Nd 3 +3 4 a .13770 .66530 .27430 1.
Nd 4 +3 4 a .11160 .48600 .49320 1.
Nd 5 +3 4 a .12880 .36000 .26610 1.
Nd 6 +3 4 a .38320 .14040 .00720 1.
P 1 +5 4 a .78400 .00740 .10050 1.
P 2 +5 4 a .51000 .00540 .42760 1.
P 3 +5 4 a .72500 .17030 .35330 1.
P 4 +5 4 a .51740 .16370 .18160 1.
P 5 +5 4 a .26690 .65260 .09130 1.
P 6 +5 4 a .51970 .33840 .41990 1.
P 7 +5 4 a .23480 .50390 .34970 1.
P 8 +5 4 a .02550 .50820 .17650 1.
P 9 +5 4 a .26510 .32940 .09190 1.
P 10 +5 4 a .02140 .33080 .42080 1.
P 11 +5 4 a .01760 .17730 .17810 1.
P 12 +5 4 a .21830 .17620 .35600 1.
O 1 -2 4 a .37300 .03200 .08800 1.
O 2 -2 4 a .22200 .05500 .05100 1.
O 3 -2 4 a .75600 .01300 .17700 1.
O 4 -2 4 a .76900 .10000 .07200 1.
O 5 -2 4 a .61700 .00500 .44100 1.
O 6 -2 4 a .49400 .00100 .34400 1.
O 7 -2 4 a .47300 .09000 .46400 1.
O 8 -2 4 a .96100 .07200 .47000 1.
O 9 -2 4 a .62000 .16100 .36400 1.
O 10 -2 4 a .75500 .17600 .43500 1.
O 11 -2 4 a .76200 .08200 .32600 1.
O 12 -2 4 a .75900 .24000 .30300 1.
O 13 -2 4 a .49600 .15800 .10300 1.
O 14 -2 4 a .54500 .07000 .20800 1.
O 15 -2 4 a .42500 .19200 .22100 1.
O 16 -2 4 a .59600 .22200 .20400 1.
O 17 -2 4 a .18000 .68100 .04700 1.
O 18 -2 4 a .26000 .66300 .17700 1.
O 19 -2 4 a .29500 .56800 .07400 1.
O 20 -2 4 a .36200 .71800 .07800 1.
O 21 -2 4 a .13200 .66100 .42100 1.
O 22 -2 4 a .48200 .33200 .34400 1.
O 23 -2 4 a .48200 .41700 .45800 1.
O 24 -2 4 a .48200 .26300 .46200 1.
O 25 -2 4 a .12100 .50800 .34200 1.
O 26 -2 4 a .27300 .49400 .42800 1.
O 27 -2 4 a .27500 .42800 .30900 1.
O 28 -2 4 a .28400 .58100 .32000 1.
O 29 -2 4 a .49500 .50500 .09500 1.
O 30 -2 4 a .13700 .48700 .18100 1.
O 31 -2 4 a .47000 .55500 .22900 1.
O 32 -2 4 a .01600 .59800 .19900 1.
O 33 -2 4 a .17500 .34400 .05100 1.
O 34 -2 4 a .25000 .33100 .17700 1.
O 35 -2 4 a .29400 .23400 .07400 1.
O 36 -2 4 a .34800 .37900 .07700 1.
O 37 -2 4 a .12900 .36200 .42000 1.
O 38 -2 4 a .48700 .68100 .34400 1.
O 39 -2 4 a .00900 .25000 .46500 1.
O 40 -2 4 a .48200 .59200 .46300 1.
O 41 -2 4 a .51000 .15700 .59800 1.
O 42 -2 4 a .56500 .13500 .72500 1.
O 43 -2 4 a .04400 .26500 .19100 1.
O 44 -2 4 a .09700 .10700 .20200 1.
O 45 -2 4 a .11600 .14600 .36500 1.
O 46 -2 4 a .26400 .19300 .43300 1.
O 47 -2 4 a .28300 .09400 .32300 1.
O 48 -2 4 a .23500 .24900 .30500 1.
*end for ICSD #100593 |
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