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Malayaite |
 |
Zhang M, Meyer H W, Groat L A, Bismayer U, Salje E K H, Adiwidjaja G |
| |
Physics and Chemistry of Minerals 26 (1999) 546-553 |
|
An infrared spectroscopic and single-crystal X-ray study |
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of malayaite, CaSnSiO5 |
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Sample: T = 300 K |
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7.156 8.875 6.660 90 113.38 90 A2/a |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Ca 1/4 .66268 1/2 .0184 .03403 .00510 .00686 0 -.00125 0 |
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Sn 1/2 1/2 0 .0042 .00365 .00495 .00348 .00000 .00126 .00000 |
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Si 3/4 .6819 1/2 .0050 .00534 .00498 .00394 0 .00156 0 |
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O1 3/4 .5869 0 .0078 .00424 .00614 .01369 0 .00539 0 |
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O2 .9132 .5678 .6751 .0078 .00825 .00862 .00500 .00237 .00148 .00147 |
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O3 .3718 .71225 .8810 .0068 .00855 .00650 .00740 .00260 .00454 .00063 |
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Malayaite |
|
Zhang M, Meyer H W, Groat L A, Bismayer U, Salje E K H, Adiwidjaja G |
| |
Physics and Chemistry of Minerals 26 (1999) 546-553 |
|
An infrared spectroscopic and single-crystal X-ray study |
|
of malayaite, CaSnSiO5 |
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Sample: T = 450 K |
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7.160 8.897 6.672 90 113.34 90 A2/a |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Ca 1/4 .66280 1/2 .0255 .04588 .00760 .01068 0 -.00181 0 |
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Sn 1/2 1/2 0 .0062 .00532 .00726 .00596 -.00028 .00202 .00005 |
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Si 3/4 .6816 1/2 .0070 .00674 .00801 .00585 0 .00194 0 |
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O1 3/4 .5866 0 .0113 .00684 .00910 .02010 0 .00749 0 |
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O2 .9127 .56823 .6754 .0118 .01394 .01193 .00786 .00376 .00263 .00227 |
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O3 .3719 .71209 .8903 .0104 .01325 .00906 .01043 .00342 .00636 .00118 |
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Malayaite |
|
Zhang M, Meyer H W, Groat L A, Bismayer U, Salje E K H, Adiwidjaja G |
| |
Physics and Chemistry of Minerals 26 (1999) 546-553 |
|
An infrared spectroscopic and single-crystal X-ray study |
|
of malayaite, CaSnSiO5 |
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Sample: T = 550 K |
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Note: U33 for O1 has been altered by personal communication with authors, Dec 2003 |
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7.166 8.903 6.678 90 113.39 90 A2/a |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Ca 1/4 .66304 1/2 .0303 .05306 .00964 .01404 0 -.00152 0 |
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Sn 1/2 1/2 0 .0081 .00679 .00896 .00781 -.00039 .00271 .00000 |
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Si 3/4 .68153 1/2 .0085 .00834 .00920 .00731 0 .00268 0 |
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O1 3/4 .5861 0 .0143 .00912 .01030 .02477 0 .00877 0 |
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O2 .9122 .5682 .6752 .0150 .01686 .01533 .00975 .00502 .00278 .00244 |
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O3 .3716 .71211 .8906 .0134 .01688 .01137 .01309 .00457 .00771 .00123 |
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Malayaite |
|
Zhang M, Meyer H W, Groat L A, Bismayer U, Salje E K H, Adiwidjaja G |
| |
Physics and Chemistry of Minerals 26 (1999) 546-553 |
|
An infrared spectroscopic and single-crystal X-ray study |
|
of malayaite, CaSnSiO5 |
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Sample: T = 670 K |
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7.173 8.901 6.683 90 113.36 90 A2/a |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Ca 1/4 .66316 1/2 .0327 .05703 .01036 .01530 0 -.00186 0 |
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Sn 1/2 1/2 0 .0087 .00745 .00925 .00906 -.00040 .00304 .00067 |
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Si 3/4 .68171 1/2 .0091 .00942 .00904 .00812 0 .00281 0 |
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O1 3/4 .5861 0 .0157 .00978 .01170 .02760 0 .00951 0 |
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O2 .9124 .5682 .6752 .0157 .01776 .01571 .01132 .00528 .00324 .00209 |
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O3 .3712 .71202 .8913 .0146 .01922 .01193 .01466 .00522 .00888 .00155 |
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Malayaite |
|
Zhang M, Meyer H W, Groat L A, Bismayer U, Salje E K H, Adiwidjaja G |
| |
Physics and Chemistry of Minerals 26 (1999) 546-553 |
|
An infrared spectroscopic and single-crystal X-ray study |
|
of malayaite, CaSnSiO5 |
|
Sample: T = 730 K |
|
Note: x-coordinate of O1 altered from the value reported |
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7.167 8.912 6.688 90 113.36 90 A2/a |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Ca 1/4 .6631 1/2 .0347 .06006 .01158 .01647 0 -.00181 0 |
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Sn 1/2 1/2 0 .0095 .00833 .01017 .00995 -.00048 .00355 .00011 |
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Si 3/4 .6816 1/2 .0099 .01066 .00986 .00875 0 .00331 0 |
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O1 3/4 .5864 0 .0169 .01140 .01267 .02968 0 .01129 0 |
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O2 .9121 .5683 .6752 .0177 .02003 .01796 .01284 .00596 .00422 .00254 |
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O3 .3722 .7122 .8915 .0158 .01954 .01373 .01686 .00544 .01018 .00187 |
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Enargite |
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Adiwidjaja G, Lohn J |
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Acta Crystallographica B26 (1970) 1878-1879 |
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Strukturverfeinerung von enargit, Cu3AsS4 |
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Locality: Butte, Montana, USA |
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7.407 6.436 6.154 90 90 90 Pmn2_1 |
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atom x y z Biso |
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Cu1 0 .1514 .4983 .8125 |
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Cu2 .2466 .3255 .9866 .9309 |
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As 0 .8268 0 0 |
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S1 0 .8226 .6454 0 |
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S2 0 .1436 .1166 .0793 |
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S3 .2598 .3364 .6188 0 |
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Niter |
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Adiwidjaja G, Pohl D |
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Acta Crystallographica C59 (2003) i139-i140 |
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Superstructure of a-phase potassium nitrate |
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Locality: synthetic |
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10.825 18.351 6.435 90 90 90 Cmc2_1 |
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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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K1 0 .41703 .2604 .0274 .0276 .0381 0 0 -.0011 |
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K2 .5 .41679 .2614 .0286 .0278 .0352 0 0 -.0009 |
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K3 .24980 .16670 .25104 .0262 .0280 .0366 0 .0004 .0008 |
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N1 0 .2483 .4215 .021 .030 .028 0 0 0 |
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N2 .5 .2469 .4208 .038 .036 .019 0 0 -.002 |
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N3 .2497 .4979 .0911 .026 .031 .024 .007 -.003 -.001 |
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O1 0 .1807 .4140 .038 .031 .059 0 0 .001 |
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O2 .5 .1788 .4138 .045 .025 .044 0 0 .002 |
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O3 .0999 .2830 .4206 .031 .047 .042 -.007 -.004 -.005 |
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O4 .3987 .2809 .4248 .026 .045 .059 .009 .003 -.010 |
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O5 .1506 .5313 .0984 .029 .036 .057 .002 -.004 -.001 |
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O6 .3479 .5321 .0896 .028 .037 .066 -.007 .006 .002 |
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O7 .2478 .4296 .0937 .045 .032 .052 -.003 .000 -.011 |
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|
Christelite |
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Adiwidjaja G, Friese K, Klaska K H, Schluter J |
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Zeitschrift fur Kristallographie 211 (1996) 518-521 |
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The crystal structure of christelite Zn3Cu2(SO4)2(OH)6*4(H2O) |
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Locality: San Francisco mine, Sierra Gorda, northeast of Antofagasta, Chile |
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Note: anisoU's from ICSD |
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5.4143 6.336 10.470 94.32 90.06 90.27 P-1 |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Zn1 0 0 0 .0145 .0140 .0120 .010 -.0010 .0010 .0010 |
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Zn2 .51228 .24973 .49511 .0127 .0090 .0080 .0210 -.0010 .0000 .0020 |
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Cu1 0 0 .5 .0110 .0110 .0110 .0190 .0000 .0010 .0020 |
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Cu2 0 .5 .5 .0116 .0100 .0120 .0210 -.0010 .0000 .0020 |
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S .7771 .7040 .22146 .0126 .0150 .0140 .0110 -.0010 .0010 .0020 |
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O1 .7947 .7289 .3637 .0141 .0150 .0160 .0120 -.0010 .0000 .0020 |
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O2 .5206 .6551 .1854 .0275 .0180 .0480 .0180 -.0060 -.0050 .0080 |
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O3 .9370 .5294 .1729 .0246 .0280 .0210 .025 .0050 .0040 -.0060 |
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O4 .8590 .9034 .1722 .0269 .0460 .019 .0180 -.0050 .0120 .0070 |
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O5 .6807 .0026 .5889 .0114 .0110 .0120 .0120 -.0010 .0000 .0000 |
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O6 .6829 .5153 .5872 .0125 .0110 .0110 .0160 .0000 -.0020 .0030 |
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O7 .1381 .7641 .5888 .0127 .0120 .0120 .0140 -.0010 .0000 .0010 |
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O8 .7246 .2267 .0160 .0172 .0200 .0180 .0140 .0010 -.0020 .0000 |
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O9 .2469 .1890 .1179 .0242 .022 .0240 .026 -.0050 .0010 -.0070 |
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H1 .242 .690 -.056 .05 |
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H2 .344 .731 .052 .05 |
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H3 .217 .312 .146 .05 |
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H4 .410 .195 .098 .05 |
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H5 .123 .772 .666 .05 |
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H6 .687 .006 .677 .05 |
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H7 .697 .517 .680 .05 |
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|
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Gordaite |
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Adiwidjaja G, Friese K, Klaska K H, Schluter J |
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Zeitschrift fur Kristallographie 212 (1997) 704-707 |
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The crystal structure of gordaite NaZn4(SO4)(OH)6Cl*6H2O |
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Locality: San Francisco mine, Sierra Gorda, Chile |
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8.3556 8.3556 13.025 90 90 120 P-3 |
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atom x y z Uiso |
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Zn1 0 0 .8614 .0236 |
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Zn2 .5851 .8715 .99640 .0238 |
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Na 2/3 1/3 .4129 .0358 |
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S 1/3 2/3 .2237 .0243 |
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Cl 0 0 .3136 .0354 |
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O1 .0588 .2465 .0931 .0231 |
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O2 .4788 .3721 .0709 .0222 |
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O3 .4391 .3159 .2915 .0417 |
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O4 .3947 .2231 .5231 .0440 |
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O5 .1754 .4934 .2607 .0329 |
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O6 1/3 2/3 .1095 .0263 |
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H1 .313 .221 .861 .05 |
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H2 .633 .113 .153 .05 |
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H3 .317 .229 .293 .05 |
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H4 .529 .002 .271 .05 |
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H5 .172 .412 .418 .05 |
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H6 .062 .345 .496 .05 |
|
|
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|
| |
|
Kastningite |
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Adiwidjaja G, Friese K, Klaska K H, Schluter J |
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Zeitschrift fur Kristallographie 214 (1999) 465-468 |
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The crystal structure of kastningite (Mn,Fe,Mg)(H2O)4[Al2(OH)2(H2O)2(PO4)2]*2H2O - |
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a new hydroxyl aquated orthophosphate hydrate mineral |
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Locality: Waidhaus, Bavaria, Germany |
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Note: changed sign of Oh1(y) |
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10.205 10.504 7.010 90.38 110.10 71.82 P-1 |
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atom x y z Uiso |
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Mn .27053 .48833 .6504 .0270 |
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Al1 0 0 0 .0171 |
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Al2 .5 0 0 .0196 |
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Al3 .2511 .9947 .5099 .0157 |
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P1 .9082 .1807 .3411 .0181 |
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P2 .4595 .1719 .5967 .0186 |
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O1 .8731 .3322 .2976 .0236 |
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O2 .0656 .1192 .4956 .0211 |
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O3 .8015 .1570 .4354 .0233 |
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O4 .8893 .1168 .1389 .0224 |
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O5 .4311 .3226 .6066 .0280 |
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O6 .5376 .0956 .8107 .0245 |
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O7 .3132 .1475 .4870 .0228 |
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O8 .5602 .1263 .4723 .0225 |
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Oh1 .1747 .0107 .2217 .0217 |
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Oh2 .3257 -.0018 .7986 .0225 |
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Ow1 .0190 .1519 .8693 .0259 |
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Ow2 .3894 .1674 .0789 .0292 |
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Ow3 .6335 .5574 .0265 .0379 |
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Ow4 .8567 .6392 .3364 .0372 |
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Ow5 .8531 .4561 .6770 .0344 |
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Ow6 .5888 .3909 .3585 .0332 |
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Ow7 .0977 .3241 .1494 .0320 |
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Ow8 .7045 .3413 .8388 .0355 |
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H1 .771 .012 .83 .05 |
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H2 .023 .146 .76 .05 |
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H3 .049 .200 .93 .05 |
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H4 .286 -.035 .85 .05 |
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H5 .43 .172 .18 .05 |
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H6 .353 .252 .01 .05 |
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H7 .670 .469 .95 .05 |
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H8 .559 .602 .97 .05 |
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H9 .855 .708 .41 .05 |
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H10 .932 .614 .30 .05 |
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H11 .877 .519 .78 .05 |
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H12 .823 .415 .78 .05 |
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H13 .655 .304 .40 .05 |
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H14 .547 .373 .46 .05 |
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H15 .017 .343 .21 .05 |
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H16 .168 .264 .23 .05 |
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H17 .64 .323 .78 .05 |
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H18 .753 .270 .92 .05 |
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|
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Wilhelmkleinite |
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Adiwidjaja G, Friese K, Klaska K H, Moore P B, Schluter J |
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Zeitschrift fur Kristallographie 215 (2000) 96-101 |
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The crystal structure of the new mineral wilhelmkleinite ZnFe3+2(OH)2(AsO4)2 |
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Locality: Tsumeb mine, Namibia |
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6.631 7.611 7.377 90 91.80 90 P2_1/n |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Zn 0 0 .5 .01115 .01083 .01456 .00814 .00197 .00176 -.00273 |
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Fe .22856 .36444 .26271 .00717 .00689 .00766 .00703 -.00046 .00116 -.00041 |
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As .24265 .623976 .633213 .00579 .00557 .00680 .00501 .00030 .00030 .00039 |
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O1 .2220 .44359 .50673 .0123 .0186 .0096 .0088 -.0002 .0006 -.0033 |
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O2 .06002 .63490 .78564 .0097 .0066 .0151 .0077 -.0002 .0020 -.0006 |
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O3 .46181 .61580 .75421 .0104 .0053 .0176 .0081 -.0001 -.0013 .0033 |
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O4 .23482 .80790 .50638 .0097 .0124 .0085 .0082 .0020 .0014 .0032 |
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O5 .24552 .11675 .35613 .0087 .0102 .0079 .0080 -.0009 -.0008 .0000 |
|
H .336 .118 .422 .050 |
|
|
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Biehlite |
|
Adiwidjaja G, Friese K, Klaska K H, Schluter J, Czank M |
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Zeitschrift fur Kristallographie 215 (2000) 529-535 |
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Crystal structure and crystal chemistry of biehlite, Sb1.79As0.21MoO6 |
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Locality: Tsumeb mine Namibia |
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18.0760 5.920 5.083 90 96.97 90 C2/c |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Sb .16349 .20178 .69755 .895 .0233 .0198 .0293 .0203 -.0012 .0010 -.0015 |
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As .16349 .20178 .69755 .105 .0233 .0198 .0293 .0203 -.0012 .0010 -.0015 |
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Mo 0 .19289 .25 .0158 .0188 .0155 .0128 0 .0005 0 |
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O1 .1950 .0857 .3709 .0257 .028 .031 .019 -.011 .007 -.008 |
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O2 .0594 .0974 .5824 .0195 .020 .024 .013 -.007 -.003 -.002 |
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O3 .0656 .3670 .1473 .0246 .027 .024 .022 -.008 .000 .005 |
|
|
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Letovicite |
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Friese K, Aroyo M I, Schwalowsky I, Adiwidjaja G, Bismayer U |
| |
Journal of Solid State Chemistry 165 (2002) 136-147 |
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The disordered high-temperature structure of (NH4)3H(SO4)2 and its relationship |
|
to the room-temperature phase |
|
Locality: synthetic |
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Sample: T = 293 K |
|
15.418 5.905 10.223 90 102.806 90 C2/c |
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atom x y z Uiso |
|
N1 .5 .2308 .25 .0415 |
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N2 .19879 .2750 .15293 .0453 |
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H1 0 0 0 .117 |
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H2 .472 .160 .189 .117 |
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H3 .465 .291 .272 .117 |
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H4 .253 .293 .160 .117 |
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H5 .176 .365 .097 .117 |
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H6 .188 .154 .116 .117 |
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H7 .185 .287 .206 .117 |
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S .11419 .21844 .46134 .0324 |
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O1 .01482 .1851 .44230 .0495 |
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O2 .15028 .2228 .60524 .0507 |
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O3 .12875 .4325 .39863 .0530 |
|
O4 .14900 .0275 .39841 .0526 |
|
|
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|
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|
(NH4)H(SO4)2 |
| |
Friese K, Aroyo M I, Schwalowsky I, Adiwidjaja G, Bismayer U |
| |
Journal of Solid State Chemistry 165 (2002) 136-147 |
|
The disordered high-temperature structure of (NH4)3H(SO4)2 and its relationship |
|
to the room-temperature phase |
|
Locality: synthetic |
|
Sample: T = 420 K |
|
Note: high-temperature polymorph of letovicite |
|
5.9039 5.9039 22.5360 90 90 120 R-3m |
|
atom x y z occ Uiso |
|
N1 0 0 0 .0661 |
|
N2 0 0 .1994 .0755 |
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H1 .5 0 0 1/3 .08 |
|
H2 .082 -.082 .014 1/3 .11 |
|
H3 .039 -.039 .964 1/3 .06 |
|
H4 0 0 .161 .18 |
|
H5 .064 -.064 .222 .31 |
|
S 0 0 .40947 .0594 |
|
O1 .0376 -.0376 .3428 1/3 .078 |
|
O2 .1352 -.1352 .57055 .0823 |
|
|
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|
| |
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