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ljf7768木虫 (初入文坛)
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求助 Y2SiO5的晶体结构参数
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waiy2001(金币+1,VIP+0):谢谢了 4-1 21:32
waiy2001(金币+1,VIP+0):谢谢了 4-1 21:32
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只有Y2 Si2 O7 PDF#74-1994: QM=Calculated; d=Calculated; I=Calculated Yttrialite-(Y), syn Y2 Si2 O7 Radiation=CuKa1 Lambda=1.54060 Filter= Calibration= d-Cutoff=17.7 I/Ic(RIR)=3.41 Ref= Calculated from ICSD using POWD-12++ (1997) Monoclinic - (Unknown), P21/m (11) Z=2 mp= Cell=7.5x8.06x5.02<112.0> Pearson=mP22 ($GG) Density(c)=4.083 Density(m)=4.000 Mwt=345.98 Vol=281.36 F(30)=77.1(.0076,51) Ref= Batalieva, N.G., Pyatenko, Y.A. Kristallografiya, 16 905 (1971) Strong Line: 3.05/X 2.63/4 4.65/3 3.48/3 2.39/3 4.03/2 1.54/2 2.06/2 2.02/2 1.74/1 FIZ=028004: Calc. density unusual but tolerable. ITF Prepared in electric arc at about 1173 K. See PDF 00-024-1428. R(hk0)=0.089, R(h0l)=0.16. Artificial Yttrialite (gamma-Phase) - a Representative of a New Structure Type in the Rare Earth Diorthosilicate Series f2 e5 b a (P121/M1) A2B2X7 d(A) I(f) I(v) h k l n^2 2-Theta Theta 1/(2d) 2pi/d 6.9539 2.1 0.9 1 0 0 12.719 6.360 0.0719 0.9036 5.2651 0.2 0.1 1 1 0 16.825 8.412 0.0950 1.1934 4.7841 0.9 0.6 -1 0 1 18.531 9.265 0.1045 1.3133 4.6545 34.6 22.6 0 0 1 19.052 9.526 0.1074 1.3499 4.1140 3.9 2.9 -1 1 1 21.583 10.791 0.1215 1.5273 4.0300 16.0 12.1 0 1 1 22.038 11.019 0.1241 1.5591 4.0300 16.0 12.1 0 2 0 22.038 11.019 0.1241 1.5591 3.4798 29.2 25.6 2 0 0 25.578 12.789 0.1437 1.8056 3.4798 29.2 25.6 -2 0 1 25.578 12.789 0.1437 1.8056 3.3336 0.9 0.8 1 0 1 26.720 13.360 0.1500 1.8848 3.1925 13.1 12.5 -2 1 1 27.924 13.962 0.1566 1.9681 3.1925 13.1 12.5 2 1 0 27.924 13.962 0.1566 1.9681 3.0467 100.0 100.0 0 2 1 29.290 14.645 0.1641 2.0623 2.6326 43.8 50.8 2 2 0 34.027 17.014 0.1899 2.3867 2.6326 43.8 50.8 -2 2 1 34.027 17.014 0.1899 2.3867 2.5687 0.8 0.9 1 2 1 34.900 17.450 0.1947 2.4461 2.5077 0.2 0.2 -1 0 2 35.777 17.889 0.1994 2.5056 2.5077 0.2 0.2 1 3 0 35.777 17.889 0.1994 2.5056 2.4781 0.2 0.2 -3 0 1 36.218 18.109 0.2018 2.5354 2.3893 27.6 35.2 2 0 1 37.615 18.808 0.2093 2.6298 2.3893 27.6 35.2 -2 0 2 37.615 18.808 0.2093 2.6298 2.3426 0.7 0.9 -1 3 1 38.394 19.197 0.2134 2.6822 2.3272 9.2 12.0 0 0 2 38.657 19.329 0.2148 2.6999 2.3272 9.2 12.0 0 3 1 38.657 19.329 0.2148 2.6999 2.3180 5.4 7.1 3 0 0 38.818 19.409 0.2157 2.7107 2.2932 0.4 0.5 2 1 1 39.254 19.627 0.2180 2.7399 2.2932 0.4 0.5 -2 1 2 39.254 19.627 0.2180 2.7399 2.2277 0.2 0.3 3 1 0 40.459 20.229 0.2244 2.8205 2.1291 0.3 0.4 -1 2 2 42.419 21.210 0.2348 2.9511 2.1291 0.3 0.4 -2 3 1 42.419 21.210 0.2348 2.9511 2.1110 0.2 0.3 -3 2 1 42.802 21.401 0.2369 2.9764 2.0767 1.1 1.6 -3 0 2 43.544 21.772 0.2408 3.0255 2.0570 15.6 23.1 2 2 1 43.983 21.992 0.2431 3.0546 2.0570 15.6 23.1 -2 2 2 43.983 21.992 0.2431 3.0546 2.0150 15.6 23.6 0 2 2 44.949 22.475 0.2481 3.1182 2.0150 15.6 23.6 0 4 0 44.949 22.475 0.2481 3.1182 2.0093 9.0 13.6 3 2 0 45.084 22.542 0.2488 3.1271 2.0093 9.0 13.6 -3 1 2 45.084 22.542 0.2488 3.1271 1.9936 0.3 0.5 1 0 2 45.459 22.729 0.2508 3.1517 1.9353 0.2 0.3 1 1 2 46.909 23.455 0.2584 3.2467 1.9353 0.2 0.3 1 4 0 46.909 23.455 0.2584 3.2467 1.8750 7.6 12.3 -4 0 1 48.512 24.256 0.2667 3.3510 1.8570 0.2 0.3 -1 4 1 49.013 24.506 0.2693 3.3835 1.8491 2.3 3.8 0 4 1 49.235 24.618 0.2704 3.3979 1.8460 2.0 3.3 -3 2 2 49.324 24.662 0.2709 3.4036 1.8332 0.4 0.7 -1 3 2 49.692 24.846 0.2727 3.4274 1.8205 0.2 0.3 3 0 1 50.062 25.031 0.2746 3.4513 1.8205 0.2 0.3 -3 3 1 50.062 25.031 0.2746 3.4513 1.7866 1.7 2.9 2 3 1 51.082 25.541 0.2799 3.5169 1.7866 1.7 2.9 -2 3 2 51.082 25.541 0.2799 3.5169 1.7758 0.6 1.0 3 1 1 51.414 25.707 0.2816 3.5382 1.7591 0.6 1.0 0 3 2 51.939 25.970 0.2842 3.5719 1.7550 0.5 0.9 3 3 0 52.067 26.033 0.2849 3.5801 1.7437 14.6 25.5 2 4 0 52.430 26.215 0.2867 3.6033 1.7437 14.6 25.5 -2 4 1 52.430 26.215 0.2867 3.6033 1.7399 11.8 20.7 -4 0 2 52.554 26.277 0.2874 3.6112 1.7399 11.8 20.7 4 0 0 52.554 26.277 0.2874 3.6112 1.7244 0.3 0.5 1 4 1 53.062 26.531 0.2899 3.6436 1.7000 6.0 10.8 4 1 0 53.886 26.943 0.2941 3.6960 1.7000 6.0 10.8 -4 2 1 53.886 26.943 0.2941 3.6960 1.6684 3.3 6.0 2 0 2 54.994 27.497 0.2997 3.7661 1.6684 3.3 6.0 -2 0 3 54.994 27.497 0.2997 3.7661 1.6591 0.4 0.7 3 2 1 55.327 27.664 0.3014 3.7871 1.6431 0.1 0.2 -3 3 2 55.913 27.957 0.3043 3.8240 1.6322 0.1 0.2 2 1 2 56.317 28.159 0.3063 3.8494 1.6322 0.1 0.2 -2 1 3 56.317 28.159 0.3063 3.8494 1.6178 0.1 0.2 -1 1 3 56.865 28.432 0.3091 3.8837 1.5974 7.9 15.1 -4 2 2 57.660 28.830 0.3130 3.9334 1.5974 7.9 15.1 4 2 0 57.660 28.830 0.3130 3.9334 1.5707 0.1 0.2 1 5 0 58.733 29.366 0.3183 4.0001 1.5707 0.1 0.2 -1 4 2 58.733 29.366 0.3183 4.0001 1.5644 0.2 0.4 -3 4 1 58.995 29.498 0.3196 4.0164 1.5644 0.2 0.4 -3 1 3 58.995 29.498 0.3196 4.0164 1.5515 1.1 2.2 0 0 3 59.534 29.767 0.3223 4.0498 1.5402 16.0 31.6 2 4 1 60.013 30.007 0.3246 4.0793 1.5402 16.0 31.6 2 2 2 60.013 30.007 0.3246 4.0793 1.5376 8.7 17.2 -4 3 1 60.128 30.064 0.3252 4.0864 1.5233 5.1 10.2 0 5 1 60.749 30.375 0.3282 4.1246 1.5233 5.1 10.2 0 4 2 60.749 30.375 0.3282 4.1246 1.5207 2.8 5.6 3 4 0 60.865 30.432 0.3288 4.1317 1.5071 0.3 0.6 3 3 1 61.474 30.737 0.3318 4.1690 1.4950 0.2 0.4 -5 0 1 62.026 31.013 0.3344 4.2028 1.4828 0.4 0.8 -3 2 3 62.593 31.296 0.3372 4.2373 1.4609 1.3 2.7 -4 0 3 63.641 31.820 0.3423 4.3008 1.4609 1.3 2.7 -4 3 2 63.641 31.820 0.3423 4.3008 1.4592 1.4 2.9 -5 0 2 63.723 31.861 0.3426 4.3058 1.4592 1.4 2.9 4 0 1 63.723 31.861 0.3426 4.3058 1.4479 2.0 4.2 0 2 3 64.281 32.141 0.3453 4.3395 1.4375 0.1 0.2 -4 1 3 64.803 32.401 0.3478 4.3709 1.4359 0.2 0.4 4 1 1 64.884 32.442 0.3482 4.3758 1.4359 0.2 0.4 -5 1 2 64.884 32.442 0.3482 4.3758 1.4172 0.1 0.2 2 3 2 65.848 32.924 0.3528 4.4336 1.4172 0.1 0.2 1 4 2 65.848 32.924 0.3528 4.4336 1.4069 0.1 0.2 1 0 3 66.392 33.196 0.3554 4.4660 1.4069 0.1 0.2 -1 3 3 66.392 33.196 0.3554 4.4660 1.4017 0.2 0.4 -5 2 1 66.672 33.336 0.3567 4.4826 1.4017 0.2 0.4 3 0 2 66.672 33.336 0.3567 4.4826 1.3908 0.1 0.2 5 0 0 67.263 33.631 0.3595 4.5177 1.3855 0.1 0.2 1 1 3 67.555 33.777 0.3609 4.5350 1.3801 0.1 0.2 3 1 2 67.855 33.927 0.3623 4.5528 1.3727 2.7 6.0 4 2 1 68.272 34.136 0.3643 4.5774 1.3727 2.7 6.0 -4 4 1 68.272 34.136 0.3643 4.5774 1.3705 1.5 3.3 5 1 0 68.393 34.197 0.3648 4.5845 1.3560 0.1 0.2 -1 5 2 69.229 34.615 0.3687 4.6336 1.3508 0.1 0.2 3 4 1 69.532 34.766 0.3701 4.6513 1.3508 0.1 0.2 -3 5 1 69.532 34.766 0.3701 4.6513 1.3435 0.4 0.9 0 6 0 69.964 34.982 0.3721 4.6766 1.3435 0.4 0.9 0 3 3 69.964 34.982 0.3721 4.6766 1.3279 0.1 0.2 1 2 3 70.913 35.456 0.3765 4.7317 1.3234 0.1 0.2 3 2 2 71.187 35.594 0.3778 4.7477 1.3234 0.1 0.2 3 5 0 71.187 35.594 0.3778 4.7477 1.3163 1.7 3.9 4 4 0 71.633 35.817 0.3799 4.7734 1.3163 1.7 3.9 -4 4 2 71.633 35.817 0.3799 4.7734 1.3072 0.1 0.2 -5 0 3 72.209 36.104 0.3825 4.8066 1.3072 0.1 0.2 -5 3 1 72.209 36.104 0.3825 4.8066 1.2907 2.2 5.2 -5 1 3 73.284 36.642 0.3874 4.8682 1.2907 2.2 5.2 0 6 1 73.284 36.642 0.3874 4.8682 1.2851 0.6 1.4 2 4 2 73.656 36.828 0.3891 4.8894 1.2851 0.6 1.4 -2 4 3 73.656 36.828 0.3891 4.8894 1.2823 0.4 1.0 4 3 1 73.840 36.920 0.3899 4.8999 1.2823 0.4 1.0 -5 3 2 73.840 36.920 0.3899 4.8999 1.2734 0.1 0.2 -3 5 2 74.444 37.222 0.3927 4.9342 1.2531 4.5 10.9 2 0 3 75.863 37.932 0.3990 5.0143 1.2531 4.5 10.9 2 6 0 75.863 37.932 0.3990 5.0143 1.2505 2.5 6.1 -3 4 3 76.048 38.024 0.3998 5.0247 1.2434 0.2 0.5 -5 2 3 76.556 38.278 0.4021 5.0531 1.2434 0.2 0.5 -3 0 4 76.556 38.278 0.4021 5.0531 1.2387 0.7 1.7 -6 0 1 76.903 38.451 0.4037 5.0724 1.2387 0.7 1.7 -2 1 4 76.903 38.451 0.4037 5.0724 1.2351 0.4 1.0 5 3 0 77.168 38.584 0.4048 5.0872 1.2293 1.1 2.7 -3 1 4 77.599 38.799 0.4067 5.1111 1.2293 1.1 2.7 0 4 3 77.599 38.799 0.4067 5.1111 1.2137 0.1 0.3 5 0 1 78.791 39.396 0.4120 5.1770 1.2109 0.1 0.3 -1 1 4 79.009 39.504 0.4129 5.1890 1.2069 0.1 0.3 3 5 1 79.322 39.661 0.4143 5.2061 1.2006 0.1 0.3 -5 4 1 79.816 39.908 0.4164 5.2332 1.2006 0.1 0.3 5 1 1 79.816 39.908 0.4164 5.2332 1.1972 0.7 1.8 -4 0 4 80.089 40.045 0.4176 5.2481 1.1972 0.7 1.8 -2 2 4 80.089 40.045 0.4176 5.2481 1.1946 0.5 1.3 4 0 2 80.299 40.150 0.4185 5.2595 1.1881 0.1 0.3 -3 2 4 80.835 40.417 0.4209 5.2886 1.1844 1.6 4.1 -6 2 2 81.140 40.570 0.4222 5.3051 1.1844 1.6 4.1 -6 2 1 81.140 40.570 0.4222 5.3051 1.1819 2.1 5.4 -5 4 2 81.347 40.673 0.4231 5.3163 1.1819 2.1 5.4 4 4 1 81.347 40.673 0.4231 5.3163 1.1754 0.1 0.3 -5 3 3 81.886 40.943 0.4254 5.3453 1.1713 0.8 2.1 -2 6 2 82.240 41.120 0.4269 5.3644 1.1713 0.8 2.1 2 6 1 82.240 41.120 0.4269 5.3644 1.1634 1.2 3.1 0 6 2 82.918 41.459 0.4298 5.4006 1.1634 1.2 3.1 0 0 4 82.918 41.459 0.4298 5.4006 1.1599 0.9 2.4 -6 0 3 83.223 41.611 0.4311 5.4169 1.1590 0.7 1.8 2 5 2 83.306 41.653 0.4314 5.4213 1.1590 0.7 1.8 6 0 0 83.306 41.653 0.4314 5.4213 1.1536 0.1 0.3 -1 5 3 83.787 41.893 0.4334 5.4468 1.1536 0.1 0.3 1 4 3 83.787 41.893 0.4334 5.4468 1.1517 0.1 0.3 0 1 4 83.954 41.977 0.4341 5.4557 1.1466 0.6 1.6 -4 2 4 84.411 42.206 0.4361 5.4798 1.1466 0.6 1.6 6 1 0 84.411 42.206 0.4361 5.4798 1.1454 0.8 2.1 4 2 2 84.523 42.262 0.4365 5.4857 1.1454 0.8 2.1 5 4 0 84.523 42.262 0.4365 5.4857 1.1355 0.1 0.3 2 3 3 85.432 42.716 0.4403 5.5334 1.1355 0.1 0.3 1 7 0 85.432 42.716 0.4403 5.5334 1.1279 0.1 0.3 -3 6 2 86.144 43.072 0.4433 5.5705 1.1279 0.1 0.3 -3 3 4 86.144 43.072 0.4433 5.5705 1.1249 0.2 0.5 -6 3 2 86.434 43.217 0.4445 5.5856 1.1249 0.2 0.5 -6 3 1 86.434 43.217 0.4445 5.5856 1.1179 0.7 1.9 0 7 1 87.104 43.552 0.4472 5.6203 1.1179 0.7 1.9 0 2 4 87.104 43.552 0.4472 5.6203 1.1147 0.8 2.2 -1 3 4 87.424 43.712 0.4486 5.6368 1.1147 0.8 2.2 -6 2 3 87.424 43.712 0.4486 5.6368 1.1138 0.7 1.9 1 6 2 87.507 43.754 0.4489 5.6411 1.1138 0.7 1.9 6 2 0 87.507 43.754 0.4489 5.6411 1.1125 0.3 0.8 -5 1 4 87.639 43.819 0.4494 5.6478 1.1112 0.4 1.1 3 0 3 87.768 43.884 0.4500 5.6545 1.1061 0.1 0.3 5 3 1 88.282 44.141 0.4521 5.6807 1.0967 0.1 0.3 -5 4 3 89.239 44.619 0.4559 5.7294 1.0967 0.1 0.3 -5 5 1 89.239 44.619 0.4559 5.7294 1.0931 0.2 0.6 -4 3 4 89.612 44.806 0.4574 5.7483 1.0931 0.2 0.6 2 7 0 89.612 44.806 0.4574 5.7483 1.0920 0.3 0.8 4 3 2 89.721 44.861 0.4579 5.7538 1.0920 0.3 0.8 -4 6 1 89.721 44.861 0.4579 5.7538 |
2楼2009-04-01 19:25:24
gyliu
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paopaomeng(金币+1,VIP+0):谢谢交流 9-28 19:01
paopaomeng(金币+1,VIP+0):谢谢交流 9-28 19:01
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*data for ICSD #153076 Coll Code 153076 Rec Date 2006/10/01 Chem Name Diyttrium Silicate Oxide - X1 Structured Y2 (Si O4) O Sum O5 Si1 Y2 ANX AB2X5 D(calc) 5.29 Title Advances in the structure and microstructure determination of yttrium silicates using the Rietveld method Author(s) Cannas, C.;Musinu, A.;Piccaluga, G.;Deidda, C.;Serra, F.;Bazzoni, M.;Enzo, S. Reference Journal of Solid State Chemistry (2005), 178, 1526-1532 Unit Cell 8.50(9) 6.82(4) 6.38(5) 90. 104(1) 90. Vol 358.86 Z 4 Space Group P 1 21/c 1 SG Number 14 Cryst Sys monoclinic Pearson mP32 Wyckoff e8 Red Cell P 6.38 6.82 8.5 89.999 104 89.999 358.863 Trans Red 0.000 0.000 1.000 / 0.000 -1.000 0.000 / 1.000 0.000 0.000 Comments This refinement is part of a Rietveld-analysis of an amorphous Si-Y-O component. Rietveld profile refinement applied X-ray diffraction (powder) No R value given in the paper. At least one temperature factor missing in the paper. Atom # OX SITE x y z SOF H Y 1 +3 4 e 0.11(1) 0.13(2) 0.31(3) 1. 0 Y 2 +3 4 e 0.46(1) 0.62(4) 0.24(2) 1. 0 Si 1 +4 4 e 0.15(4) 0.66(8) 0.32(6) 1. 0 O 1 -2 4 e 0.26(4) 0.36(7) 0.61(8) 1. 0 O 2 -2 4 e 0.77(6) 0.11(8) 0.15(8) 1. 0 O 3 -2 4 e 0.23(5) 0.52(8) 0.002(4) 1. 0 O 4 -2 4 e 0.05(4) 0.44(7) 0.37(7) 1. 0 O 5 -2 4 e 0.41(3) 0.37(7) -0.02(3) 1. 0 *end for ICSD #153076 |
3楼2009-04-02 08:41:55
gyliu
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*data for ICSD #51591 Coll Code 51591 Rec Date 2003/10/01 Chem Name Diyttrium Silicate Oxide Structured Y2 (Si O4) O Sum O5 Si1 Y2 ANX AB2X5 D(calc) 4.78 Title Preparation and x-ray characterization of low-temperature phases of R2 Si O5 (R = rare earth elements) Author(s) Wang, J.-G.;Tian, S.-J.;Li, G.-B.;Liao, F.-H.;Jing, X.-P. Reference Materials Research Bulletin (2001), 36, 1855-1861 Unit Cell 9.0139(2) 6.9282(1) 6.6427(1) 90 106.682(2) 90 Vol 397.38 Z 4 Space Group P 1 21/c 1 SG Number 14 Cryst Sys monoclinic Pearson mP32 Wyckoff e8 R Value .063 Red Cell P 6.642 6.928 9.013 89.999 106.681 89.999 397.378 Trans Red 0.000 0.000 1.000 / 0.000 -1.000 0.000 / 1.000 0.000 0.000 Comments The structure has been assigned a PDF number (calculated powder diffraction data): 01-070-5613 Rietveld profile refinement applied X-ray diffraction (powder) Atom # OX SITE x y z SOF H ITF(U) Y 1 +3 4 e 0.1198(21) 0.1396(4) 0.4268(3) 1. 0 0.02511 Y 2 +3 4 e 0.5225(2) 0.6273(6) 0.2340(3) 1. 0 0.02877 Si 1 +4 4 e 0.1994(7) 0.5924(8) 0.480(1) 1. 0 0.00821 O 1 -2 4 e 0.199(1) 0.415(1) 0.649(3) 1. 0 0.02221 O 2 -2 4 e 0.123(1) 0.487(2) 0.274(2) 1. 0 0.02858 O 3 -2 4 e 0.372(2) 0.644(3) 0.504(2) 1. 0 0.02617 O 4 -2 4 e 0.090(1) 0.777(1) 0.475(2) 1. 0 0.00108 O 5 -2 4 e 0.378(1) 0.375(2) 0.037(2) 1. 0 0.01194 *end for ICSD #51591 |
4楼2009-04-02 08:42:51