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Chevkinite-(Nd) |
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Calvo C, Faggiani R |
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American Mineralogist 59 (1974) 1277-1285 |
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A re-investigation of the crystal structures of chevkinite and perrierite |
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Coordinates to O8 revised by Dr. Zhuming Yang, December 2001 |
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Locality: natural, but location not given |
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_database_code_amcsd 0000433 |
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13.328 5.727 10.971 90 100.91 90 P2_1/a |
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atom x y z occ Uiso |
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Nd1 .35442 .02260 .23312 .0095 |
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Nd2 .07127 -.03662 .24017 .0094 |
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Si1 .2015 .4972 .2306 .0069 |
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Si2 .3596 .5019 .0470 .0076 |
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Mg 0 .5 0 .0078 |
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Ti1 .2434 .2466 .5 .680 .0082 |
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Mg1 .2434 .2466 .5 .320 .0082 |
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Ti2a 0 .5 .5 .807 .0111 |
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Mg2a 0 .5 .5 .193 .0111 |
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Ti2b .5 .5 .5 .834 .0093 |
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Mg2b .5 .5 .5 .166 .0093 |
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O1 .2393 -.2098 .3133 .0075 |
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O11 .2170 .2527 .3130 .0081 |
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O2 -.0247 -.2527 .3742 .0085 |
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O21 -.0214 .2448 .3736 .0093 |
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O3 .4131 -.2493 .0946 .0093 |
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O31 .4437 .2947 .0931 .0107 |
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O4 .1457 -.0104 .4757 .0106 |
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O5 .1511 .5044 .5099 .0105 |
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O6 .0866 .5469 .1686 .0113 |
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O7 .2741 .4477 .1307 .0151 |
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O8 .3132 .4892 -.0985 .0074 |
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Chevkinite-(Nd) |
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Calvo C, Faggiani R |
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American Mineralogist 59 (1974) 1277-1285 |
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A re-investigation of the crystal structures of chevkinite and perrierite |
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Locality: natural, but location not given |
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_database_code_amcsd 0000434 |
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13.325 5.706 10.998 90 100.82 90 P2_1/a |
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atom x y z occ Uiso |
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Nd1 .35651 .01889 .23426 .0099 |
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Nd2 .06955 -.03317 .24116 .0089 |
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Si1 .2008 .4974 .2298 .0053 |
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Si2 .3584 .4993 .0464 .0063 |
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Co 0 .5 0 .0093 |
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Ti1 .2447 .2456 .5003 .68 .0106 |
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Co1 .2447 .2456 .5003 .32 .0106 |
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Ti2a 0 .5 .5 .82 .0119 |
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Co2a 0 .5 .5 .18 .0119 |
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Ti2b .5 .5 .5 .82 .0129 |
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Co2b .5 .5 .5 .18 .0129 |
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O1 .2384 -.2725 .3137 .007 |
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O11 .2183 .2595 .3126 .007 |
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O21 -.0254 .2515 .3721 .008 |
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O2 -.0241 -.2575 .3697 .012 |
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O3 .4134 -.2550 .0957 .012 |
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O31 .4402 .2880 .0954 .013 |
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O5 .1516 .4959 .5092 .008 |
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O4 .1450 -.0121 .4752 .007 |
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O6 .0833 .5434 .1737 .010 |
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O7 .2705 .4515 .1247 .013 |
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O8 .3149 -.0097 -.0992 .011 |
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Perrierite-(La) |
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Calvo C, Faggiani R |
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American Mineralogist 59 (1974) 1277-1285 |
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A re-investigation of the crystal structures of chevkinite and perrierite |
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Locality: synthetic |
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_database_code_amcsd 0000435 |
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13.818 5.677 11.787 90 113.85 90 P2_1/a |
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atom x y z occ Uiso |
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La1 .23756 .0198 .26687 .0078 |
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La2 .04897 .0265 .74320 .0087 |
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Si1 .4123 -.0001 .7322 .0057 |
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Si2 .1624 .0027 .5489 .0069 |
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Mg 0 .5 .5 .0047 |
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Ti1 -.0039 .2385 .0004 .616 .0105 |
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Mg1 -.0039 .2385 .0004 .384 .0105 |
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Ti2 .2749 .0071 .017 .884 .0068 |
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Mg2 .2749 .0071 .017 .116 .0068 |
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O1 .0794 -.2597 .1864 .0091 |
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O11 .0652 .2556 .1858 .0103 |
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O2 .2899 .2606 .1229 .0128 |
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O21 .2875 -.2401 .1225 .0105 |
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O3 .3736 -.2511 .4058 .0123 |
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O31 .3920 .2862 .4066 .0139 |
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O4 .0957 .0077 .9894 .0114 |
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O5 .4067 -.0041 .0089 .0110 |
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O6 .4932 .0328 .6667 .0150 |
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O7 .2884 -.0337 .6366 .0176 |
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O8 .1384 -.0036 .4042 .0115 |
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Co2V2O7 |
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Sauerbrei E E, Faggiani R, Calvo C |
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Acta Crystallographica B30 (1974) 2907-2909 |
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Cobalt vanadate, Co2V2O7, and nickel vanadate, Ni2V2O7 |
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_database_code_amcsd 0009523 |
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6.594 8.380 9.470 90 100.17 90 P2_1/c |
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atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Co1 .1470 .1215 .46400 .0059 .0072 .0090 .0000 .0014 -.0011 |
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Co2 .3077 .3784 .68073 .0061 .0071 .0085 -.0002 .0015 -.0001 |
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V1 .3608 .7588 .53076 .0071 .0091 .0109 -.0007 .0023 .0001 |
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V2 .1941 .0186 .81435 .0075 .0096 .0106 -.0001 .0023 .0004 |
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O1 .6049 .1308 .1233 .0077 .0131 .0112 .0005 .0025 .0000 |
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O2 .4291 .1277 .3972 .0069 .0124 .0138 -.0007 .0030 .0006 |
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O3 .1709 .3702 .4602 .0124 .0124 .0110 .0139 .0021 -.0011 |
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O4 .2552 .3603 .1840 .0102 .0103 .0130 -.0007 .0089 .0008 |
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O5 .6794 .3730 .3489 .0158 .0119 .0144 -.0027 .0031 .0009 |
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O6 .0275 .0820 .2467 .0092 .0143 .0124 -.0016 .0042 -.0005 |
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O7 .8532 .3781 .0075 .0073 .0119 .0170 -.0005 .0031 .0002 |
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Ni2V2O7 |
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Sauerbrei E E, Faggiani R, Calvo C |
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Acta Crystallographica B30 (1974) 2907-2909 |
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Cobalt vanadate, Co2V2O7, and nickel vanadate, Ni2V2O7 |
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Note: x-coordinate of O7 altered to reproduce reported bond lengths |
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_database_code_amcsd 0009524 |
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6.515 8.303 9.350 90 99.86 90 P2_1/c |
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atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Ni1 .14645 .12126 .46331 .0026 .00222 .00198 .00019 .00043 .00003 |
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Ni2 .30510 .38681 .67944 .0025 .00224 .00198 .00000 .00041 .00004 |
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V1 .36206 .76019 .53125 .0023 .0020 .00204 .00009 .00035 .00007 |
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V2 .19456 .01854 .81303 .0024 .0021 .00176 .00010 .00028 .00001 |
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O1 .6010 .1313 .1242 .0035 .0035 .0030 .0000 .0012 .0003 |
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O2 .4271 .1249 .3940 .0032 .0037 .0029 -.0007 .0005 .0000 |
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O3 .1689 .3694 .4608 .0057 .0027 .0028 -.0003 .0003 .0006 |
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O4 .2571 .3600 .1808 .0050 .0031 .0024 .0003 .0006 -.0002 |
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O5 .6820 .3726 .3486 .0069 .0031 .0033 -.0004 .0007 .0003 |
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O6 .0280 .0849 .2497 .0044 .0038 .0027 -.0012 .0006 -.0001 |
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O7 .8550 .3793 .0082 .0033 .0037 .0035 -.0003 .0007 -.0004 |
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Blossite |
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Calvo C, Faggiani R |
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Acta Crystallographica B31 (1975) 603-605 |
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Alpha cupric divanadate |
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Locality: synthetic |
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_database_code_amcsd 0009530 |
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20.645 8.383 6.442 90 90 90 Fdd2 |
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atom x y z Uiso |
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Cu .16580 .36460 .75 .016 |
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V .19906 .4054 .2343 .005 |
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O1 .2453 .5622 .2774 .021 |
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O2 .1446 .4368 .0332 .010 |
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O3 .1619 .3477 .4592 .013 |
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O4 .25 .25 .1592 .028 |
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Descloizite |
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Hawthorne F C, Faggiani R |
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Acta Crystallographica B35 (1979) 717-720 |
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Refinement of the structure of descloizite |
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Note: anisoB's from ICSD |
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_database_code_amcsd 0009663 |
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7.593 6.057 9.416 90 90 90 Pnma |
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atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Pb .1288 .25 .1759 1.31 .0061 .0112 .0025 0 .0000 0 |
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Zn .5 0 0 1.21 .0072 .0052 .0034 -.0006 -.0002 -.0009 |
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V .8672 .75 .1882 .86 .0046 .0060 .0018 0 -.0006 0 |
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O1 .8720 .5108 .2900 1.3 .0102 .0019 .0038 .0064 -.0024 -.0003 |
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O2 .0430 .75 .0861 1.8 .0028 .0226 .0043 0 -.0001 0 |
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O3 .6884 .75 .0692 1.1 .0030 .0139 .0014 0 .0008 0 |
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OH .6457 .25 .0650 1.6 .0098 .0131 .0021 0 -.0032 0 |
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TcC10H20D2N2S2OCl.D2O |
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Faggiani R, Lock C J L, Epps L A, Kramer A V, Brune H D |
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Acta Crystallographica C46 (1990) 2324-2327 |
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{2,2'-dimethyl-1,1'-[(N,N'-2H2)-ethylenediamino]dipropane- |
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2-thiolato-N,N',S,S'}-oxotechnetium(V) chloride monodeuterate |
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_database_code_amcsd 0010230 |
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6.160 26.727 10.319 90 96.89 90 P2_1/c |
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atom x y z occ Uiso |
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Tc1 .21843 .85955 .78361 .0276 |
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Sl .0516 .82603 .5984 .0427 |
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S2 .1519 .78612 .8817 .0429 |
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N1 .0727 .9272 .7042 .030 |
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N2 .0955 .8902 .9509 .031 |
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C1 -.0393 .8818 .4989 .036 |
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C2 -.1073 .9202 .5934 .038 |
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C3 .0070 .9615 .8082 .038 |
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C4 -.0735 .9298 .9137 .035 |
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C5 .0177 .8540 .0458 .043 |
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C6 .1547 .8064 .0543 .039 |
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C11 -.2392 .8657 .4041 .056 |
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C12 .1429 .9005 .4228 .060 |
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C61 .3868 .8159 .1745 .051 |
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C62 .0493 .7566 .1283 .066 |
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Cl1 .5673 .0015 .3536 .5 .071 |
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Cl2 .4466 .9563 .0997 .5 .071 |
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O1 .5673 .0015 .3536 .5 .052 |
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O2 .4466 .9563 .0997 .5 .052 |
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O3 .4836 .8654 .7794 .045 |
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|
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