|
Bastnasite-(Ce) |
 |
Donnay G, Donnay J D H |
 |
American Mineralogist 38 (1953) 932-963 |
|
The crystallography of bastnaesite, parasite, roentgenite, and synchisite |
|
_database_code_amcsd 0000059 |
|
7.16 7.16 9.79 90 90 120 P-62c |
|
atom x y z |
|
Ce 1/3 0 0 |
|
C .245 1/3 .25 |
|
O1 .067 1/3 .25 |
|
O2 1/3 1/3 .138 |
|
F1 0 0 0 |
|
F2 1/3 2/3 0 |
|
|
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|
| |
|
Parisite-(Ce) |
|
Donnay G, Donnay J D H |
|
American Mineralogist 38 (1953) 932-963 |
|
The crystallography of bastnaesite, parasite, roentgenite, and synchisite |
|
_database_code_amcsd 0000060 |
|
7.12 7.12 84.1 90 90 120 R3 |
|
atom x y z |
|
Ce1 1/3 0 0 |
|
Ce2 1/3 0 .108 |
|
Ce3 1/3 0 .167 |
|
Ce4 1/3 0 .275 |
|
Ca1 1/3 0 .054 |
|
Ca2 1/3 0 .221 |
|
C1 .245 1/3 .138 |
|
C2 .245 1/3 .304 |
|
O1 .067 1/3 .138 |
|
O2 .067 1/3 .304 |
|
O3 1/3 1/3 .124 |
|
O4 1/3 1/3 .151 |
|
O5 1/3 1/3 .291 |
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O6 1/3 1/3 .317 |
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F1 0 0 0 |
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F2 0 0 1/3 |
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F3 0 0 2/3 |
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F4 0 0 .108 |
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F5 0 0 .441 |
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F6 0 0 .775 |
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F7 0 0 .167 |
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F8 0 0 .5 |
|
F9 0 0 .834 |
|
F10 0 0 .275 |
|
F11 0 0 .608 |
|
F12 0 0 .942 |
|
|
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|
| |
|
Rontgenite-(Ce) |
|
Donnay G, Donnay J D H |
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American Mineralogist 38 (1953) 932-963 |
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The crystallography of bastnaesite, parasite, roentgenite, and synchisite |
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_database_code_amcsd 0000061 |
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7.13 7.13 69.4 90 90 120 R3 |
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atom x y z |
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Ce1 1/3 0 0 |
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Ce2 1/3 0 .131 |
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Ce3 1/3 0 .263 |
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Ca1 1/3 0 .066 |
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Ca2 1/3 0 .197 |
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C .245 1/3 .298 |
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O1 .067 1/3 .298 |
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O2 1/3 1/3 .282 |
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O3 1/3 1/3 .314 |
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F1 0 0 0 |
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F2 0 0 1/3 |
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F3 0 0 2/3 |
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F4 0 0 .131 |
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F5 0 0 .464 |
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F6 0 0 .798 |
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F7 0 0 .263 |
|
F8 0 0 .596 |
|
F9 0 0 .930 |
|
|
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| |
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Nepheline |
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Buerger M J, Klein G E, Donnay G |
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American Mineralogist 39 (1954) 805-818 |
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Determination of the crystal structure of nepheline |
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_database_code_amcsd 0000067 |
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10.01 10.01 8.405 90 90 120 P6_3 |
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atom x y z |
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K 0 0 0 |
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Na .0080 .4320 0 |
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Si1 1/3 2/3 .82 |
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Al1 1/3 2/3 .18 |
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Si2 .0920 .3300 1/3 |
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Al2 .0920 .3300 2/3 |
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O1 1/3 2/3 0 |
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O2 .0200 .3300 .5 |
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O3 .1800 .5 .75 |
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O4 .1700 .5300 .25 |
|
O5 .2300 .2800 .25 |
|
O6 .2300 .2800 .75 |
|
|
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| |
|
Digenite |
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Donnay G, Donnay J D H, Kullerud G |
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American Mineralogist 43 (1958) 228-242 |
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Crystal and twin structure of digenite, Cu9S5 |
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_database_code_amcsd 0000082 |
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16.16 16.16 16.16 13.93 13.93 13.93 R-3m |
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atom x y z |
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Cu .5 .5 .5 |
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Cu .06 .06 .06 |
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Cu -.06 -.06 -.06 |
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Cu .133 .133 .133 |
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Cu -.133 -.133 -.133 |
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Cu .25 .25 .25 |
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Cu -.25 -.25 -.25 |
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Cu .35 .35 .35 |
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Cu -.35 -.35 -.35 |
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S 0 0 0 |
|
S .2 .2 .2 |
|
S -.2 -.2 -.2 |
|
S .4 .4 .4 |
|
S -.4 -.4 -.4 |
|
|
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| |
|
Orthoclase |
|
Prince E, Donnay G, Martin R F |
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American Mineralogist 58 (1973) 500-507 |
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Neutron diffraction refinement of an ordered orthoclase structure |
|
_database_code_amcsd 0000320 |
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8.5632 12.963 7.2099 90 116.073 90 C2/m |
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atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Si1 .0095 .1842 .2247 .5 .017478 .012538 .011905 -.002913 .007472 -.001900 |
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Al1 .0095 .1842 .2247 .5 .017478 .012538 .011905 -.002913 .007472 -.001900 |
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Si2 .7085 .1176 .3446 .017478 .012032 .013932 .000253 .006966 .000380 |
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K .2840 0 .1388 .018998 .030396 .025330 0 .006586 0 |
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OA(1) 0 .1451 0 .026977 .019504 .023810 0 .012032 0 |
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OA(2) .6365 0 .2853 .024570 .012285 .019378 0 .004179 0 |
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OB .8256 .1459 .2279 .027610 .031030 .028243 -.003040 .018618 .002026 |
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OC .0353 .3118 .2599 .021024 .017731 .022164 -.003800 .008106 -.004559 |
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OD .1818 .1252 .4080 .024190 .020264 .012665 .001773 .002913 .001646 |
|
|
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| |
|
Schorl |
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Fortier S, Donnay G |
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The Canadian Mineralogist 13 (1975) 173-177 |
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Schorl refinement showing composition dependence of the tourmaline structure |
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Locality: Andreasberg, Harz, Lower Saxony, Germany |
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_database_code_amcsd 0005111 |
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15.992 15.992 7.190 90 90 120 R3m |
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atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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NaX 0 0 .22353 .88 .0226 .0226 .0275 .0113 0 0 |
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CaX 0 0 .22353 .11 .0226 .0226 .0275 .0113 0 0 |
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KX 0 0 .22353 .01 .0226 .0226 .0275 .0113 0 0 |
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FeY .12566 .06283 .62792 .69 .0046 .0046 .0107 .0011 .0016 -.0016 |
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AlY .12566 .06283 .62792 .15 .0046 .0046 .0107 .0011 .0016 -.0016 |
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MgY .12566 .06283 .62792 .04 .0046 .0046 .0107 .0011 .0016 -.0016 |
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CaY .12566 .06283 .62792 .02 .0046 .0046 .0107 .0011 .0016 -.0016 |
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TiY .12566 .06283 .62792 .02 .0046 .0046 .0107 .0011 .0016 -.0016 |
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LiY .12566 .06283 .62792 .02 .0046 .0046 .0107 .0011 .0016 -.0016 |
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MnY .12566 .06283 .62792 .01 .0046 .0046 .0107 .0011 .0016 -.0016 |
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AlZ .29883 .26171 .61158 .94 .0034 .0038 .0044 .0016 .0001 .0007 |
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FeZ .29883 .26171 .61158 .06 .0034 .0038 .0044 .0016 .0001 .0007 |
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SiT .19177 .18986 0 .0034 .0031 .0052 .0016 -.0002 -.0005 |
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B .11029 .22058 .45461 .0043 .0043 .0081 .0021 .0007 .0007 |
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OH1 0 0 .78366 .0514 .0514 .0087 .0257 0 0 |
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O2 .06154 .12308 .48301 .0165 .0165 .0128 .0147 .0006 -.0006 |
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OH3 .27060 .13530 .51146 .0104 .0104 .0067 .0019 -.0009 .0009 |
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O4 .09278 .18556 .06907 .0054 .0054 .0086 -.0007 -.0006 .0006 |
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O5 .18566 .09283 .09037 .0058 .0058 .0086 -.0002 -.0005 .0005 |
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O6 .19772 .18787 .77785 .0080 .0083 .0049 .0041 .0002 -.0007 |
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O7 .28462 .28518 .07966 .0054 .0045 .0077 .0010 -.0011 -.0011 |
|
O8 .20985 .27048 .44247 .0042 .0094 .0112 .0035 .0012 .0027 |
|
|
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|
| |
|
Maricite |
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Le Page Y, Donnay G |
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The Canadian Mineralogist 15 (1977) 518-521 |
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The crystal structure of the new mineral maricite, NaFePO4 |
|
_database_code_amcsd 0005143 |
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6.861 8.987 5.045 90 90 90 Pmnb |
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atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Na .25 .8508 .5305 .016 .012 .011 0 0 .000 |
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Fe 0 0 0 .90 .0087 .0064 .0082 .0022 -.0031 -.0040 |
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Mn 0 0 0 .06 .0087 .0064 .0082 .0022 -.0031 -.0040 |
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Mg 0 0 0 .03 .0087 .0064 .0082 .0022 -.0031 -.0040 |
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Ca 0 0 0 .01 .0087 .0064 .0082 .0022 -.0031 -.0040 |
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P .25 .1760 .4640 .0064 .0029 .0037 0 0 -.0001 |
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O1 .25 .1164 .7521 .014 .0065 .0071 0 0 .002 |
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O2 .25 .3492 .4557 .009 .003 .010 0 0 .001 |
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O3 .0692 .1213 .3174 .008 .010 .010 .002 -.001 -.004 |
|
|
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| |
|
Scapolite |
| |
Peterson R C, Donnay G, Le Page Y |
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The Canadian Mineralogist 17 (1979) 53-61 |
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Sulfate disorder in scapolite |
|
_database_code_amcsd 0005159 |
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12.158 12.158 7.573 90 90 90 I4/m |
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atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ca .35783 .28298 .5 .73 .0124 .0162 .0351 .0039 0 0 |
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Na .35783 .28298 .5 .23 .0124 .0162 .0351 .0039 0 0 |
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Si .33916 .40831 0 .59 .0049 .0062 .0096 -.0017 0 0 |
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Al .66023 .91311 .79306 .41 .0078 .0077 .0066 -.0012 .0001 .0007 |
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O1 .45805 .3481 0 .0092 .0161 .0226 .0011 0 0 |
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O2 .6867 .87309 0 .0204 .0131 .0105 .0049 0 0 |
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O3 .34942 .94961 .7928 .0195 .0169 .0178 -.0001 -.0003 -.0045 |
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O5 .26668 .36560 .8261 .0022 .0152 .0308 .0046 -.0165 -.0040 |
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O7 .507 .385 .5 .16 .0020 .0035 .0060 -.0197 0 0 |
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O8 .602 .533 .5 .16 .0040 .0160 .0060 -.0140 0 0 |
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O9 .415 .535 .5 .16 .0070 .0080 .0012 .0050 0 0 |
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O10 .5996 .5177 .606 .04 .0320 .0360 .0430 -.0020 -.0170 -.0040 |
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C .4925 .5130 .5 .17 |
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S .5 .5 .5 .29 .0214 .0214 .0194 0 0 0 |
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Cl .5 .5 .5 .03 .0214 .0214 .0194 0 0 0 |
|
|
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|
| |
|
Zincite |
|
Kihara K, Donnay G |
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The Canadian Mineralogist 23 (1985) 647-654 |
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Anharmonic thermal vibrations in ZnO |
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Model: 2-c, at T = 293 K |
|
_database_code_amcsd 0005203 |
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3.2494 3.2494 5.2038 90 90 120 P6_3mc |
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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) |
|
Zn 1/3 2/3 0 .0182 .0182 .0054 .0091 0 0 |
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O 1/3 2/3 .3821 .0181 .0181 .0054 .00905 0 0 |
|
|
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|
| |
|
Zincite |
|
Kihara K, Donnay G |
|
The Canadian Mineralogist 23 (1985) 647-654 |
|
Anharmonic thermal vibrations in ZnO |
|
Model: 2-c, at T = 473 K |
|
_database_code_amcsd 0005204 |
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3.2533 3.2533 5.2073 90 90 120 P6_3mc |
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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) |
|
Zn 1/3 2/3 0 .0280 .0280 .0083 .0140 0 0 |
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O 1/3 2/3 .3820 .0261 .0261 .0076 .01305 0 0 |
|
|
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|
| |
|
Zincite |
|
Kihara K, Donnay G |
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The Canadian Mineralogist 23 (1985) 647-654 |
|
Anharmonic thermal vibrations in ZnO |
|
Model: 3-c, at T = 293 K |
|
_database_code_amcsd 0005205 |
|
3.2494 3.2494 5.2038 90 90 120 P6_3mc |
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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) |
|
Zn 1/3 2/3 0 .0183 .0183 .0054 .00915 0 0 |
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O 1/3 2/3 .3830 .0182 .0182 .0054 .0091 0 0 |
|
|
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|
| |
|
Zincite |
|
Kihara K, Donnay G |
|
The Canadian Mineralogist 23 (1985) 647-654 |
|
Anharmonic thermal vibrations in ZnO |
|
Model: 3-c, at T = 473 K |
|
_database_code_amcsd 0005206 |
|
3.2533 3.2533 5.2073 90 90 120 P6_3mc |
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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) |
|
Zn 1/3 2/3 0 .0278 .0278 .0082 .0139 0 0 |
|
O 1/3 2/3 .3778 .0259 .0259 .0074 .01295 0 0 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Dmisteinbergite |
|
Takeuchi Y, Donnay G |
 |
Acta Crystallographica 12 (1959) 465-470 |
|
The crystal structure of hexagonal CaAl2Si2O8 |
|
_database_code_amcsd 0009229 |
|
5.10 5.10 14.72 90 90 120 P6_3/mcm |
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atom x y z occ |
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Ca 0 0 0 |
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Al 1/3 2/3 .1375 .5 |
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Si 1/3 2/3 .1375 .5 |
|
O1 1/3 2/3 .25 |
|
O2 .37 0 .1 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Ardennite-(As) |
| |
Donnay G, Allmann R |
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Acta Crystallographica B24 (1968) 845-855 |
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Si3O10 groups in the crystal structure of ardennite |
|
_database_code_amcsd 0009340 |
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8.7126 5.8108 18.5214 90 90 90 *Pnmm |
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0 .25 .25 |
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atom x y z occ Biso |
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Mn1 .9441 .25 .1554 .765 .95 |
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Ca1 .9441 .25 .1554 .235 .95 |
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Mn2 .3956 .75 .1600 .95 |
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Al1 0 0 0 .62 |
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Al2 .5 0 0 .76 |
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Mg .6787 -.0016 .25 .50 .96 |
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Al .6787 -.0016 .25 .15 .96 |
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Fe .6787 -.0016 .25 .10 .96 |
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Cu .6787 -.0016 .25 .03 .96 |
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Si1 .7641 .75 .0970 .37 |
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Si2 .2766 .25 .0951 .59 |
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Si3 .3412 .25 .25 .66 |
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As .0426 .75 .25 .905 .45 |
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V .0426 .75 .25 .095 .45 |
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O1 .1284 .0265 -.0828 .82 |
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O2 .6241 -.0207 -.0833 .81 |
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O3 .1127 .25 .0526 .86 |
|
O4 .6169 .75 .0415 1.91 |
|
O5 .9299 -.0068 .25 1.02 |
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O6 .4431 .0146 .25 1.06 |
|
O7 .6817 .75 .1776 0.19 |
|
O8 .2232 .25 .1805 1.78 |
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O9 .1540 .75 .1763 .36 |
|
OH1 .1128 .75 .0323 .95 |
|
OH2 .6149 .25 .0356 .35 |
|
OH3 .6973 .25 .1817 .91 |
|
|
| Download AMC data (View Text File)
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| |
|
Julgoldite-(Fe3+) |
| |
Allmann R, Donnay G |
|
Mineralogical Magazine 39 (1973) 271-281 |
|
The crystal structure of julgoldite |
|
Locality: Langban, Sweden |
|
_database_code_amcsd 0014461 |
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8.922 6.081 19.432 90 97.60 90 A2/m |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ca1 .2554 .5 .3397 .00204 .00432 .00020 0 .00011 0 |
|
Ca2 .1963 .5 .1563 .00418 .00446 .00029 0 .00000 0 |
|
Fe1 .5 .25 .25 .00342 .00500 .00035 .00013 .00017 .00010 |
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Fe2 .2543 .2465 .49550 .00255 .00425 .00023 .00018 .00014 .00008 |
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Si1 .0506 0 .0936 .00147 .00331 .00010 0 -.00008 0 |
|
Si2 .1623 0 .2478 .00211 .00263 .00012 0 -.00008 0 |
|
Si3 .4650 0 .4013 .00156 .00331 .00009 0 .00010 0 |
|
O1 .1353 .2214 .0755 .00364 .00446 .00031 -.00088 .00011 -.00034 |
|
O2 .2582 .2292 .2473 .00316 .00392 .00027 .00027 -.00007 -.00023 |
|
O3 .3674 .2192 .4135 .00377 .00567 .00034 .00074 .00036 .00029 |
|
O4 .1283 .5 .4428 .00204 .00358 .00020 0 .00011 0 |
|
O5 .1234 0 .4556 .5 .00396 .00703 .00043 0 .00004 0 |
|
OH5 .1234 0 .4556 .5 .00396 .00703 .00043 0 .00004 0 |
|
O6 .3717 .5 .0453 .00300 .00256 .00018 0 .00007 0 |
|
O 7 .3757 0 .0322 .5 .00402 .00547 .00070 0 .00035 0 |
|
OH7 .3757 0 .0322 .5 .00402 .00547 .00070 0 .00035 0 |
|
O8 .0315 0 .1780 .00306 .00723 .00019 0 -.00008 0 |
|
O9 .4728 .5 .1746 .00255 .00493 .00019 0 .00020 0 |
|
O10 .0615 0 .3128 .5 .00421 .00811 .00047 0 .00029 0 |
|
OH10 .0615 0 .3128 .5 .00421 .00811 .00047 0 .00029 0 |
|
O11 .4974 0 .1835 .5 .00396 .00588 .00037 0 .00033 0 |
|
OH11 .4974 0 .1835 .5 .00396 .00588 .00037 0 .00033 0 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Sonoraite |
|
Donnay G, Stewart J M, Preston H |
| |
Tschermaks Mineralogische und Petrographische Mitteilungen 14 (1970) 27-44 |
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The crystal structure of sonoraite, Fe3+Te4+O3(OH)*H2O |
|
Locality: Sonora, Mexico |
|
_database_code_amcsd 0015635 |
|
10.984 10.268 7.917 90 108.49 90 P2_1/c |
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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) |
|
Fe3+1 .5303 .0033 .2111 .0017 .0017 .0028 .0001 .0012 -.0001 |
|
Fe3+2 .8775 .0796 .4222 .0025 .0025 .0053 .0002 .0022 .0000 |
|
Te4+1 .7189 .3368 .2134 .0021 .0016 .0043 .0003 .0015 .0001 |
|
Te4+2 .3864 .2154 .4104 .0020 .0012 .0035 -.0001 .0015 .0000 |
|
O3 .8200 .4512 .1269 1.17 |
|
O5 .5312 .1314 .3913 0.74 |
|
O6 .8458 .2706 .4171 0.95 |
|
O8 .4675 .1218 -.0096 0.86 |
|
O9 .3394 -.0301 .1653 1.03 |
|
O10 .4129 .3431 .1455 0.81 |
|
OH2 .0609 .3953 .0771 1.18 |
|
OH4 .7114 .0499 .2330 1.00 |
|
Wat1 .9588 .0967 .2075 1.68 |
|
Wat7 .1655 .3328 .4711 2.18 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Ewaldite |
|
Donnay G, Preston H |
| |
Tschermaks Mineralogische und Petrographische Mitteilungen 15 (1971) 201-212 |
|
Ewaldite, a new barium calcium carbonate II. Its crystal structure |
|
Note: unlocated carbonate group |
|
_database_code_amcsd 0015637 |
|
5.284 5.284 12.78 90 90 120 P6_3mc |
|
atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ba 1/3 2/3 0 .023877 .023877 .002526 .011939 0 0 |
|
Ca 1/3 2/3 .305 .48 .024116 .024116 .003658 .012058 0 0 |
|
Ce 1/3 2/3 .305 .20 .024116 .024116 .003658 .012058 0 0 |
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Na 1/3 2/3 .305 .15 .024116 .024116 .003658 .012058 0 0 |
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K 1/3 2/3 .305 .11 .024116 .024116 .003658 .012058 0 0 |
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Sr 1/3 2/3 .305 .03 .024116 .024116 .003658 .012058 0 0 |
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U 1/3 2/3 .305 .02 .024116 .024116 .003658 .012058 0 0 |
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C 0 0 .422 2.3 |
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O .137 -.137 .425 2.7 |
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| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
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| |
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