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PDF#76-0606: QM=Calculated(C); d=Calculated; I=Calculated Aragonite Ca ( C O3 ) Radiation=CuKa1 Lambda=1.54060 Filter= Calibration= 2T=19.048-89.475 I/Ic(RIR)=1.14 Ref: Calculated from ICSD using POWD-12++ (1997) Orthorhombic - (Unknown), Pmcn (62) Z=4 mp= CELL: 4.9598 x 7.9641 x 5.7379 <90.0 x 90.0 x 90.0> P.S=oP20 (?) Density(c)=2.933 Density(m)=2.947 Mwt=100.09 Vol=226.65 F(30)=306.0(.0031,32/0) Ref: Dickens, B., Bowen, J.S. J. Res. Natl. Bur. Stand., Sect. A, v75 p27 (1971) Strong Lines: 3.39/X 1.98/6 3.27/6 2.70/5 2.37/4 2.48/3 1.88/3 1.74/3 1.81/3 2.34/2 FIZ=034308: ATF REM TEM 25 C. At least one TF implausible. See PDF 00-041-1475 and 01-075-2230. Refinement of the crystal structure of the aragonite phase of Ca C O3 d c3 (PMCN) ABX3 2-Theta d(?) I(f) ( h k l ) Theta 1/(2d) 2pi/d n^2 19.048 4.6555 0.3 ( 0 1 1) 9.524 0.1074 1.3496 21.084 4.2101 1.7 ( 1 1 0) 10.542 0.1188 1.4924 22.307 3.9820 0.6 ( 0 2 0) 11.153 0.1256 1.5779 26.232 3.3944 100.0 ( 1 1 1) 13.116 0.1473 1.8510 27.237 3.2714 56.3 ( 0 2 1) 13.619 0.1528 1.9206 31.149 2.8689 4.5 ( 0 0 2) 15.574 0.1743 2.1901 32.767 2.7309 7.9 ( 1 2 1) 16.383 0.1831 2.3008 33.163 2.6992 48.6 ( 0 1 2) 16.581 0.1852 2.3278 36.139 2.4834 33.1 ( 2 0 0) 18.069 0.2013 2.5301 36.139 2.4834 33.1 ( 1 0 2) 18.069 0.2013 2.5301 37.290 2.4093 12.8 ( 0 3 1) 18.645 0.2075 2.6079 37.919 2.3708 38.5 ( 1 1 2) 18.960 0.2109 2.6502 38.429 2.3405 24.6 ( 1 3 0) 19.215 0.2136 2.6845 38.649 2.3277 19.0 ( 0 2 2) 19.324 0.2148 2.6993 41.211 2.1887 12.2 ( 2 1 1) 20.605 0.2284 2.8707 41.640 2.1672 0.6 ( 1 3 1) 20.820 0.2307 2.8993 42.928 2.1051 18.5 ( 2 2 0) 21.464 0.2375 2.9848 42.928 2.1051 18.5 ( 1 2 2) 21.464 0.2375 2.9848 45.521 1.9910 3.5 ( 0 4 0) 22.760 0.2511 3.1558 45.880 1.9763 62.5 ( 2 2 1) 22.940 0.2530 3.1793 46.572 1.9485 0.6 ( 0 3 2) 23.286 0.2566 3.2246 48.348 1.8810 25.2 ( 0 4 1) 24.174 0.2658 3.3403 48.481 1.8761 30.5 ( 2 0 2) 24.240 0.2665 3.3490 48.936 1.8598 0.5 ( 0 1 3) 24.468 0.2689 3.3785 49.897 1.8262 2.1 ( 2 1 2) 24.948 0.2738 3.4407 50.267 1.8136 25.3 ( 1 3 2) 25.134 0.2757 3.4645 51.948 1.7588 2.8 ( 1 4 1) 25.974 0.2843 3.5725 52.507 1.7414 27.9 ( 1 1 3) 26.254 0.2871 3.6082 52.942 1.7281 6.7 ( 2 3 1) 26.471 0.2893 3.6360 53.075 1.7241 15.3 ( 0 2 3) 26.537 0.2900 3.6444 53.982 1.6972 2.1 ( 2 2 2) 26.991 0.2946 3.7021 56.187 1.6357 2.2 ( 0 4 2) 28.094 0.3057 3.8412 56.459 1.6285 1.0 ( 1 2 3) 28.229 0.3070 3.8583 56.829 1.6188 1.6 ( 3 1 0) 28.414 0.3089 3.8815 59.263 1.5579 5.4 ( 3 1 1) 29.632 0.3209 4.0330 59.489 1.5526 3.2 ( 1 4 2) 29.745 0.3220 4.0470 59.489 1.5526 3.2 ( 2 4 0) 29.745 0.3220 4.0470 60.249 1.5348 1.5 ( 0 5 1) 30.125 0.3258 4.0939 60.364 1.5321 0.9 ( 2 3 2) 30.182 0.3263 4.1009 61.051 1.5165 0.1 ( 1 5 0) 30.526 0.3297 4.1431 61.858 1.4987 5.0 ( 2 4 1) 30.929 0.3336 4.1925 62.358 1.4878 0.1 ( 2 1 3) 31.179 0.3361 4.2230 62.678 1.4810 0.1 ( 1 3 3) 31.339 0.3376 4.2425 62.937 1.4756 2.7 ( 3 2 1) 31.468 0.3389 4.2582 63.385 1.4662 5.0 ( 1 5 1) 31.693 0.3410 4.2854 64.956 1.4345 0.3 ( 0 0 4) 32.478 0.3486 4.3801 65.059 1.4325 0.5 ( 3 0 2) 32.530 0.3491 4.3863 65.932 1.4156 0.4 ( 2 2 3) 32.966 0.3532 4.4386 66.134 1.4118 3.9 ( 0 1 4) 33.067 0.3542 4.4506 66.236 1.4098 3.3 ( 3 1 2) 33.118 0.3547 4.4567 66.580 1.4034 3.1 ( 3 3 0) 33.290 0.3563 4.4772 67.971 1.3780 0.2 ( 1 0 4) 33.986 0.3628 4.5596 68.683 1.3654 2.7 ( 2 4 2) 34.342 0.3662 4.6016 68.812 1.3632 1.6 ( 3 3 1) 34.406 0.3668 4.6092 69.123 1.3578 4.6 ( 1 1 4) 34.562 0.3682 4.6274 69.606 1.3496 1.8 ( 0 2 4) 34.803 0.3705 4.6557 70.132 1.3407 2.0 ( 1 5 2) 35.066 0.3729 4.6864 70.945 1.3274 1.4 ( 0 6 0) 35.473 0.3767 4.7336 71.683 1.3155 0.1 ( 2 3 3) 35.842 0.3801 4.7763 72.346 1.3051 0.5 ( 2 5 1) 36.173 0.3831 4.8145 72.528 1.3022 0.5 ( 1 2 4) 36.264 0.3840 4.8249 73.116 1.2932 0.1 ( 0 6 1) 36.558 0.3866 4.8586 75.328 1.2606 5.6 ( 3 3 2) 37.664 0.3966 4.9842 75.984 1.2514 0.1 ( 1 6 1) 37.992 0.3996 5.0211 76.682 1.2417 3.2 ( 2 0 4) 38.341 0.4027 5.0601 76.682 1.2417 3.2 ( 3 4 1) 38.341 0.4027 5.0601 76.810 1.2399 5.5 ( 4 0 0) 38.405 0.4032 5.0673 77.129 1.2356 8.5 ( 3 1 3) 38.565 0.4047 5.0850 78.072 1.2230 5.6 ( 1 3 4) 39.036 0.4088 5.1374 78.072 1.2230 5.6 ( 0 5 3) 39.036 0.4088 5.1374 78.747 1.2142 1.2 ( 2 5 2) 39.373 0.4118 5.1746 79.437 1.2054 6.1 ( 2 4 3) 39.719 0.4148 5.2125 79.437 1.2054 6.1 ( 0 6 2) 39.719 0.4148 5.2125 80.409 1.1933 0.3 ( 3 2 3) 40.204 0.4190 5.2655 80.813 1.1883 4.4 ( 1 5 3) 40.407 0.4208 5.2875 81.053 1.1854 2.6 ( 2 2 4) 40.527 0.4218 5.3004 82.327 1.1703 5.8 ( 2 6 0) 41.164 0.4273 5.3691 82.327 1.1703 5.8 ( 1 6 2) 41.164 0.4273 5.3691 82.879 1.1639 0.6 ( 0 4 4) 41.439 0.4296 5.3985 83.264 1.1595 2.8 ( 4 2 1) 41.632 0.4312 5.4191 84.406 1.1467 0.1 ( 2 6 1) 42.203 0.4360 5.4796 84.406 1.1467 0.1 ( 3 5 0) 42.203 0.4360 5.4796 85.182 1.1382 0.7 ( 4 0 2) 42.591 0.4393 5.5203 85.399 1.1358 0.5 ( 0 1 5) 42.699 0.4402 5.5317 85.657 1.1331 0.3 ( 1 4 4) 42.828 0.4413 5.5452 85.809 1.1315 0.4 ( 3 3 3) 42.904 0.4419 5.5531 86.256 1.1267 1.4 ( 4 1 2) 43.128 0.4438 5.5764 86.441 1.1248 3.0 ( 2 3 4) 43.221 0.4445 5.5860 86.441 1.1248 3.0 ( 3 5 1) 43.221 0.4445 5.5860 87.294 1.1160 0.1 ( 0 7 1) 43.647 0.4480 5.6301 87.993 1.1089 0.4 ( 1 7 0) 43.997 0.4509 5.6660 88.167 1.1072 2.3 ( 1 1 5) 44.084 0.4516 5.6749 88.620 1.1027 1.3 ( 4 3 1) 44.310 0.4534 5.6980 88.620 1.1027 1.3 ( 0 2 5) 44.310 0.4534 5.6980 89.145 1.0976 0.1 ( 2 5 3) 44.572 0.4556 5.7247 89.475 1.0944 1.3 ( 4 2 2) 44.737 0.4569 5.7414 |
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