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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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*data for ICSD #28021 Coll Code 28021 Rec Date 1980/01/01 Mod Date 2007/08/01 Chem Name Diyttrium Silicate Oxide Structured Y2 (Si O4) O Sum O5 Si1 Y2 ANX AB2X5 D(calc) 4.45 Title Crystal structure of yttrium oxyorthosilicate Y2 O3 Si O2 and Y2 Si O5. Dual function of yttrium Author(s) Maksimov, B.A.;Ilyukhin, V.V.;Kharitonov, Yu.A.;Belov, N.V. Reference Kristallografiya (1970), 15, 926-933 Doklady Akademii Nauk SSSR (1968), 183, 1072-1072 Powder Diffraction (1986), 1, 77-99 Unit Cell 10.410(3) 6.721(2) 12.490(5) 90. 102.65(3) 90. Vol 852.66 Z 8 Space Group I 1 2/a 1 SG Number 15 Cryst Sys monoclinic Pearson mS64 Wyckoff f8 R Value .1 Red Cell I 6.721 7.946 9.571 72.240 69.446 64.983 426.329 Trans Red 0.000 -1.000 0.000 / 0.500 -0.500 0.500 / -0.500 -0.500 0.500 Comments Origin shifted by 1/4 0 0 to fit space group setting Cell from 3rd ref. (McMurdie et al., National Bureau of Standards): 10.4210(13), 6.7282(8), 12.5020(15), 102.682(10) The structure has been assigned a PDF number (experimental powder diffraction data): 36-1476 Structure type : (Mn,Fe)2PO4F X-ray diffraction from single crystal Unusual difference between calculated and measured density At least one temperature factor is implausible or meaningless but agrees with the value given in the paper. The coordinates given in the paper contain an error. The values in the database have been corrected. Atom # OX SITE x y z SOF H ITF(B) Y 1 +3 8 f 0.306 0.378 0.141 1. 0 0.34 Y 2 +3 8 f 0.429 -.257 -.037 1. 0 0.35 Si 1 +4 8 f 0.373 -.093 0.181 1. 0 0.02 O 1 -2 8 f 0.3 -.287 0.118 1. 0 0.41 O 2 -2 8 f 0.446 -.002 0.089 1. 0 0.61 O 3 -2 8 f 0.468 -.157 0.298 1. 0 0.65 O 4 -2 8 f 0.263 0.071 0.203 1. 0 0.38 O 5 -2 8 f 0.382 0.398 -.015 1. 0 0.72 *end for ICSD #28021 |
5楼2009-04-02 08:43:16
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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
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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
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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 |
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