|
Pseudorutile |
 |
Grey I E, Reid A F |
 |
American Mineralogist 60 (1975) 898-906 |
|
The structure of pseudorutile and its role in the natural alteration of ilmenite |
|
_database_code_amcsd 0000471 |
|
14.375 14.375 4.615 90 90 120 P6_322 |
|
atom x y z occ Biso |
|
Fe1 0 0 0 .240 1.1 |
|
Mn1 0 0 0 .020 1.1 |
|
Ti1 0 0 0 .490 1.1 |
|
Fe2 .206 0 0 .060 1.1 |
|
Mn2 .206 0 0 .004 1.1 |
|
Ti2 .206 0 0 .120 1.1 |
|
Fe3 .400 0 0 .006 1.1 |
|
Ti3 .400 0 0 .010 1.1 |
|
Fe4 .591 0 0 .310 1.1 |
|
Mn4 .591 0 0 .020 1.1 |
|
Ti4 .591 0 0 .640 1.1 |
|
Fe5 .809 0 0 .260 1.1 |
|
Mn5 .809 0 0 .020 1.1 |
|
Ti5 .809 0 0 .530 1.1 |
|
Fe6 .184 .3780 .018 .210 1.1 |
|
Mn6 .184 .3780 .018 .010 1.1 |
|
Ti6 .184 .3780 .018 .440 1.1 |
|
Fe7 .224 .6050 .017 .220 1.1 |
|
Mn7 .224 .6050 .017 .010 1.1 |
|
Ti7 .224 .6050 .017 .440 1.1 |
|
O1 .667 .3330 .25 1.4 |
|
O2 .066 .1320 .25 1.4 |
|
O3 .260 .5200 .25 1.4 |
|
O4 .067 .5335 .25 1.4 |
|
O5 .260 .1300 .25 1.4 |
|
O6 .067 .3390 .272 1.4 |
|
O7 .469 .1290 .268 1.4 |
|
|
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|
| |
|
Crichtonite |
|
Grey I E, Lloyd D J, White J S |
|
American Mineralogist 61 (1976) 1203-1212 |
|
The structure of crichtonite and its relationship to senaite |
|
_database_code_amcsd 0000535 |
|
9.148 9.148 9.148 69.078 69.078 69.078 R-3 |
|
atom x y z occ Biso |
|
Sr 0 0 0 .7 .622 |
|
Pb 0 0 0 .1 .622 |
|
La 0 0 0 .05 .622 |
|
Ce 0 0 0 .05 .622 |
|
Mn1 .5 .5 .5 .7 .085 |
|
Fe1 .5 .5 .5 .3 .085 |
|
Fe2 .31002 .31002 .31002 .305 |
|
Fe3 .34821 .01996 .12540 .733 .303 |
|
Ti1 .34821 .01996 .12540 .267 .303 |
|
Ti2 .30861 .15018 .71802 .388 |
|
Ti3 .47337 .64054 .08370 .334 |
|
O1 .30300 .37824 .62878 1.000 |
|
O2 .15029 .93711 .23654 .880 |
|
O3 .91852 .30110 .45916 .630 |
|
O4 .14475 .98866 .51544 .750 |
|
O5 .39014 .13445 .48615 .640 |
|
O6 .70853 .07152 .24216 .610 |
|
O7 .21402 .21402 .21402 .710 |
|
|
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| |
|
Loveringite |
|
Gatehouse B M, Grey I E, Campbell I H, Kelly P R |
|
American Mineralogist 63 (1978) 28-36 |
|
The crystal structure of loveringite - a new member of the crichtonite group |
|
_database_code_amcsd 0000609 |
|
9.117 9.117 9.117 69.07 69.07 69.07 R-3 |
|
atom x y z occ Biso |
|
Ca0 0 0 0 .72 2.11 |
|
La0 0 0 0 .23 2.11 |
|
U0 0 0 0 .05 2.11 |
|
Zr1 .5 .5 .5 .58 .77 |
|
La1 .5 .5 .5 .10 .77 |
|
Mg1 .5 .5 .5 .32 .77 |
|
Mg2 .31090 .31090 .31090 .30 .69 |
|
Fe2 .31090 .31090 .31090 .62 .69 |
|
Cr3 .34754 .12318 .02156 .373 .72 |
|
V3 .34754 .12318 .02156 .035 .72 |
|
Fe3 .34754 .12318 .02156 .365 .72 |
|
Ti3 .34754 .12318 .02156 .143 .72 |
|
Ti4 .30841 .72081 .14588 .968 .63 |
|
Al4 .30841 .72081 .14588 .032 .63 |
|
Ti5 .47612 .08155 .63977 .968 .75 |
|
Al5 .47612 .08155 .63977 .032 .75 |
|
O1 .3058 .6269 .3801 .92 |
|
O2 .1523 .2378 .9393 1.14 |
|
O3 .9211 .4571 .3002 .47 |
|
O4 .1427 .5149 .9908 1.16 |
|
O5 .3901 .4896 .1345 1.11 |
|
O6 .7104 .2410 .0699 .55 |
|
O7 .2120 .2120 .2120 .55 |
|
|
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|
| |
|
Davidite-(La) |
|
Gatehouse B M, Grey I E, Kelly P R |
|
American Mineralogist 64 (1979) 1010-1017 |
|
The crystal structure of davidite |
|
_database_code_amcsd 0000749 |
|
9.190 9.190 9.190 68.73 68.73 68.73 R-3 |
|
atom x y z occ Biso |
|
La(0) 0 0 0 .540 1.17 |
|
Ca(0) 0 0 0 .200 1.17 |
|
Sr(0) 0 0 0 .090 1.17 |
|
La(1) .5 .5 .5 .370 0.53 |
|
U(1) .5 .5 .5 .330 0.53 |
|
Y(1) .5 .5 .5 .300 0.53 |
|
Fe(2) .3090 .3090 .3090 .790 0.47 |
|
Mg(2) .3090 .3090 .3090 .120 0.47 |
|
Fe(3) .3474 .1269 .0184 .762 0.51 |
|
Ti(3) .3474 .1269 .0184 .112 0.51 |
|
Cr(3) .3474 .1269 .0184 .035 0.51 |
|
Ti(4) .3086 .7218 .1448 0.34 |
|
Ti(5) .4749 .0775 .6444 0.30 |
|
O(1) .2999 .6300 .3765 0.54 |
|
O(2) .1486 .2347 .9391 0.49 |
|
O(3) .9192 .4574 .3025 0.43 |
|
O(4) .1446 .5137 .9897 0.55 |
|
O(5) .3891 .4869 .1345 0.52 |
|
O(6) .7131 .2404 .0688 0.48 |
|
O(7) .2134 .2134 .2134 0.59 |
|
|
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|
| |
|
Ferronigerite-6N6S |
|
Grey I E, Gatehouse B M |
|
American Mineralogist 64 (1979) 1255-1264 |
|
The crystal structure of nigerite-24R |
|
Locality: Mt Garnet, northern Queensland, Australia |
|
_database_code_amcsd 0000754 |
|
18.826 18.826 18.826 17.508 17.508 17.508 R-3m |
|
atom x y z occ Biso |
|
Al(1) .5 0 .5 .7 0.24 |
|
Sn(2) .28684 .28684 .28684 0.31 |
|
Al(3) .03070 .03070 .03070 .6 0.52 |
|
Fe(3) .03070 .03070 .03070 .4 0.52 |
|
Al(4) .75013 .75013 .25328 0.35 |
|
Al(5) .12488 .12488 .12488 0.22 |
|
Fe(6) .53153 .53153 .53153 .5 0.39 |
|
Zn(6) .53153 .53153 .53153 .4 0.39 |
|
Al(6) .53153 .53153 .53153 .1 0.39 |
|
Fe(7) .22047 .22047 .22047 .5 0.66 |
|
Zn(7) .22047 .22047 .22047 .3 0.66 |
|
Al(7) .22047 .22047 .22047 .2 0.66 |
|
Al(8) 0 0 .5 0.33 |
|
O(1) .1558 .1558 .6257 0.94 |
|
OH(2) .3504 .3504 .3504 0.91 |
|
O(3) .4420 .4420 .9213 0.98 |
|
O(4) .0644 .0644 .0644 0.88 |
|
O(5) .0439 .0439 .6026 0.82 |
|
O(6) .5666 .5666 .5666 0.26 |
|
O(7) .7056 .7056 .1467 0.97 |
|
O(8) .1844 .1844 .1844 0.72 |
|
|
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|
| |
|
Tivanite |
|
Grey I E, Nickel E H |
|
American Mineralogist 66 (1981) 866-871 |
|
Tivanite, a new oxyhydroxide mineral from Western Australia, and its structural |
|
relationship to rutile and diaspore |
|
_database_code_amcsd 0000845 |
|
7.494 4.552 10.005 90 129.79 90 P2_1/c |
|
atom x y z Biso |
|
Ti .105 .019 .183 1.3 |
|
V .351 .019 .579 2.6 |
|
O1 .134 .238 .355 0.3 |
|
O2 .390 .239 .750 3.4 |
|
O3 .636 .273 .107 2.0 |
|
O4 .866 .263 .459 1.9 |
|
|
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|
| |
|
Magnesiohogbomite-2N2S |
|
Gatehouse B M, Grey I E |
|
American Mineralogist 67 (1982) 373-380 |
|
The crystal structure of hogbomite-8H |
|
_database_code_amcsd 0000865 |
|
5.734 5.734 18.389 90 90 120 P6_3mc |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Al1 .6720 .8360 .9427 0.0037 0.0037 0.0052 0.0012 0.0005 -.0005 |
|
Fe2 0 0 .7990 .15 0.0023 0.0023 0.0027 0.0011 0 0 |
|
Fe2 0 0 .7990 .35 0.0023 0.0023 0.0027 0.0011 0 0 |
|
Ti2 0 0 .7990 .50 0.0023 0.0023 0.0027 0.0011 0 0 |
|
Al3 2/3 1/3 .8529 .35 0.0054 0.0054 0.0050 0.0027 0 0 |
|
Fe3 2/3 1/3 .8529 .40 0.0054 0.0054 0.0050 0.0027 0 0 |
|
Mg3 2/3 1/3 .8529 .25 0.0054 0.0054 0.0050 0.0027 0 0 |
|
Al4 .0039 .5019 .6982 .93 0.0022 0.0022 0.0028 0.0006 0.0006 -.0006 |
|
Fe4 .0039 .5019 .6982 .07 0.0022 0.0022 0.0028 0.0006 0.0006 -.0006 |
|
Al5 2/3 1/3 .5686 0.0049 0.0049 0.0047 0.0025 0 0 |
|
Fe6 1/3 2/3 .5383 .60 0.0053 0.0053 0.0051 0.0026 0 0 |
|
Mg6 1/3 2/3 .5383 .20 0.0053 0.0053 0.0051 0.0026 0 0 |
|
Zn6 1/3 2/3 .5383 .15 0.0053 0.0053 0.0051 0.0026 0 0 |
|
Al6 1/3 2/3 .5383 .05 0.0053 0.0053 0.0051 0.0026 0 0 |
|
Fe7 0 0 .6059 .50 0.0055 0.0055 0.0072 0.0028 0 0 |
|
Mg7 0 0 .6059 .25 0.0055 0.0055 0.0072 0.0028 0 0 |
|
Zn7 0 0 .6059 .15 0.0055 0.0055 0.0072 0.0028 0 0 |
|
Al7 0 0 .6059 .10 0.0055 0.0055 0.0072 0.0028 0 0 |
|
O1 0 0 .9974 0.0061 0.0061 0.0102 0.0030 0 0 |
|
O2 .0398 .5199 .9994 0.0044 0.0044 0.0070 0.0012 -.0005 0.0005 |
|
OH3 1/3 2/3 .8876 0.0083 0.0083 0.0032 0.0042 0 0 |
|
O4 .8462 .6924 .8839 0.0141 0.0141 0.0058 0.0126 0.0003 -.0003 |
|
O5 2/3 1/3 .7509 0.0078 0.0078 0.0116 0.0039 0 0 |
|
O6 .6622 .8311 .7510 0.0076 0.0076 0.0071 0.0041 -.0016 0.0016 |
|
O7 1/3 2/3 .6452 0.0059 0.0059 0.0060 0.0030 0 0 |
|
O8 .8126 .6251 .6342 0.0096 0.0096 0.0080 0.0061 0.0020 -.0020 |
|
|
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|
| |
|
Nolanite |
|
Gatehouse B M, Grey I E, Nickel E H |
|
American Mineralogist 68 (1983) 833-839 |
|
The crystal chemistry of nolanite, (V,Fe,Ti,Al)10O14(OH)2, from Kalgoorlie, |
|
Western Australia |
|
sample: crystal # 1 |
|
_database_code_amcsd 0000910 |
|
5.890 5.890 9.255 90 90 120 P6_3mc |
|
atom x y z occ |
|
V1 .16559 -.16559 .6370 .69 |
|
Fe1 .16559 -.16559 .6370 .22 |
|
Ti1 .16559 -.16559 .6370 .06 |
|
Al1 .16559 -.16559 .6370 .03 |
|
V2 1/3 2/3 .3497 .69 |
|
Fe2 1/3 2/3 .3497 .22 |
|
Ti2 1/3 2/3 .3497 .06 |
|
Al2 1/3 2/3 .3497 .03 |
|
V3 1/3 2/3 .9579 .69 |
|
Fe3 1/3 2/3 .9579 .22 |
|
Ti3 1/3 2/3 .9579 .06 |
|
Al3 1/3 2/3 .9579 .03 |
|
OH1 0 0 .0129 |
|
O2 1/3 2/3 .7521 |
|
O3 .1684 -.1684 .2395 |
|
O4 .5177 -.5177 .0036 |
|
|
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|
| |
|
Nolanite |
|
Gatehouse B M, Grey I E, Nickel E H |
|
American Mineralogist 68 (1983) 833-839 |
|
The crystal chemistry of nolanite, (V,Fe,Ti,Al)10O14(OH)2, from Kalgoorlie, |
|
Western Australia |
|
sample: crystal # 2 |
|
_database_code_amcsd 0000911 |
|
5.890 5.890 9.255 90 90 120 P6_3mc |
|
atom x y z occ |
|
V1 .1669 -.1669 .6357 .52 |
|
Fe1 .1669 -.1669 .6357 .35 |
|
Ti1 .1669 -.1669 .6357 .11 |
|
Al1 .1669 -.1669 .6357 .02 |
|
V2 1/3 2/3 .3453 .52 |
|
Fe2 1/3 2/3 .3453 .35 |
|
Ti2 1/3 2/3 .3453 .11 |
|
Al2 1/3 2/3 .3453 .02 |
|
V3 1/3 2/3 .9579 .52 |
|
Fe3 1/3 2/3 .9579 .35 |
|
Ti3 1/3 2/3 .9579 .11 |
|
Al3 1/3 2/3 .9579 .02 |
|
OH1 0 0 .0153 |
|
O2 1/3 2/3 .7514 |
|
O3 .1681 -.1681 .2384 |
|
O4 .5181 -.5181 .0017 |
|
|
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|
| |
|
Tomichite |
|
Grey I E, Madsen I C, Harris D C |
|
American Mineralogist 72 (1987) 201-208 |
|
Barian tomichite, Ba.5(As2).5Ti2(V,Fe)5O13(OH), its crystal structure and |
|
relationship to derbylite and tomichite |
|
_database_code_amcsd 0001066 |
|
7.105 14.217 5.043 90 104.97 90 A2/m |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ti1 0 0 0 .55 .0086 .0078 .0087 0 .0016 0 |
|
V1 0 0 0 .225 .0086 .0078 .0087 0 .0016 0 |
|
Fe1 0 0 0 .225 .0086 .0078 .0087 0 .0016 0 |
|
Ti2 0 .6172 0 .45 .0079 .0141 .0102 0 .0034 0 |
|
V2 0 .6172 0 .275 .0079 .0141 .0102 0 .0034 0 |
|
Fe2 0 .6172 0 .275 .0079 .0141 .0102 0 .0034 0 |
|
Ti3 .3171 .1916 .1185 .24 .0060 .0074 .0062 -.0018 .0025 -.0007 |
|
V3 .3171 .1916 .1185 .38 .0060 .0074 .0062 -.0018 .0025 -.0007 |
|
Fe3 .3171 .1916 .1185 .38 .0060 .0074 .0062 -.0018 .0025 -.0007 |
|
Ba .5 .5 0 .35 .0102 .0084 .0095 0 -.0028 0 |
|
As .5807 0 .2396 .47 .0032 .0047 .0099 0 .0013 0 |
|
O1 .1593 .0983 .2329 .008 .008 .009 -.001 .003 .000 |
|
O2 .1741 .2985 .2275 .008 .010 .006 .003 .000 .001 |
|
O3 .5 .2859 0 .006 .008 .006 0 .002 0 |
|
O4 .5 .0947 0 .015 .008 .016 0 .002 0 |
|
O5 .1488 0 .7175 .011 .009 .010 0 .004 0 |
|
|
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|
| |
|
Tomichite |
|
Grey I E, Madsen I C, Harris D C |
|
American Mineralogist 72 (1987) 201-208 |
|
Barian tomichite, Ba.5(As2).5Ti2(V,Fe)5O13(OH), its crystal structure and |
|
relationship to derbylite and tomichite |
|
_database_code_amcsd 0001067 |
|
7.119 14.176 4.992 90 105.1 90 P2_1/m |
|
atom x y z occ Biso |
|
Ti1 .4965 .25 .7453 .6 .35 |
|
V1 .4965 .25 .7453 .3 .35 |
|
Fe1 .4965 .25 .7453 .1 .35 |
|
Ti2 .5017 .1289 .2484 .62 .23 |
|
V2 .5017 .1289 .2484 .285 .23 |
|
Fe2 .5017 .1289 .2484 .095 .23 |
|
Ti3 .8171 .0606 .8736 .3 .10 |
|
V3 .8171 .0606 .8736 .525 .10 |
|
Fe3 .8171 .0606 .8736 .175 .10 |
|
Ti4 .8195 -.0620 .3755 .27 .15 |
|
V4 .8195 -.0620 .3755 .55 .15 |
|
Fe4 .8195 -.0620 .3755 .18 .15 |
|
As .0789 .25 .0125 .47 |
|
O1 .342 .25 .033 .01 |
|
O2 .673 -.047 -.023 .50 |
|
O3 .654 .152 -.023 .19 |
|
O4 .003 .155 .756 .52 |
|
O5 .002 .034 .252 .45 |
|
O6 .677 .048 .483 .34 |
|
O7 .342 .152 .516 .43 |
|
O8 .647 .25 .458 .38 |
|
|
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|
| |
|
Hawthorneite |
|
Grey I E, Madsen I C, Haggerty S E |
|
American Mineralogist 72 (1987) 633-636 |
|
Structure of a new upper-mantle, magnetoplumbite-type phase, Ba(Ti3Cr4Fe4Mg)O19 |
|
_database_code_amcsd 0001094 |
|
5.871 5.871 23.06 90 90 120 P6_3/mmc |
|
atom x y z occ Biso |
|
Ba 1/3 2/3 .75 .85 .70 |
|
K 1/3 2/3 .75 .12 .70 |
|
Cr1 0 0 0 .36 |
|
Fe2 0 0 .2571 .5 .70 |
|
Fe3 1/3 2/3 .0268 .64 .49 |
|
Mg3 1/3 2/3 .0268 .36 .49 |
|
Ti4 1/3 2/3 .1888 .35 |
|
Cr5 .1662 .3324 -.1063 .62 .44 |
|
Ti5 .1662 .3324 -.1063 .17 .44 |
|
Fe5 .1662 .3324 -.1063 .21 .44 |
|
O1 0 0 .1512 .44 |
|
O2 1/3 2/3 -.0599 .43 |
|
O3 .1878 .3756 .25 1.36 |
|
O4 .1483 .2966 .0548 .39 |
|
O5 .5020 .0040 .1508 .49 |
|
|
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|
| |
|
Lucasite-(Ce) |
|
Nickel E H, Grey I E, Madsen I C |
|
American Mineralogist 72 (1987) 1006-1010 |
|
Lucasite-(Ce), CeTi2(O,OH)6, a new mineral from Western Australia: Its |
|
description and structure |
|
_database_code_amcsd 0001128 |
|
5.178 8.756 9.768 90 93.52 90 I2/a |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ce .25 .1894 0 .0111 .0160 .0119 0 .0011 0 |
|
Ti .2187 .9154 .2651 .0122 .0101 .0163 .0003 .0006 .0014 |
|
O1 .6007 .2541 .1411 .016 .011 .016 .001 .0000 .0000 |
|
O2 .4083 .0799 .3692 .014 .011 .022 -.003 .008 -.006 |
|
O3 .9976 .0450 .1402 .012 .017 .014 .006 .003 .002 |
|
|
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|
| |
|
Haggertyite |
| |
Grey I E, Velde D, Criddle A J |
|
American Mineralogist 83 (1998) 1323-1329 |
|
Haggertyite, a new magnetoplumbite-type titanate mineral from the |
|
Prairie Creek (Arkansas) lamproite |
|
_database_code_amcsd 0002051 |
|
5.9369 5.9369 23.3445 90 90 120 P6_3/mmc |
|
atom x y z occ Uiso |
|
BaA 1/3 2/3 .75 .69 .0136 |
|
KA 1/3 2/3 .75 .31 .0136 |
|
Fe1 0 0 0 .38 .0109 |
|
Ti1 0 0 0 .56 .0109 |
|
Mg1 0 0 0 .06 .0109 |
|
Fe2 0 0 .2586 .38 .0101 |
|
Ti2 0 0 .2586 .09 .0101 |
|
Mg2 0 0 .2586 .03 .0101 |
|
Fe3 1/3 2/3 .02658 .72 .0131 |
|
Ti3 1/3 2/3 .02658 .22 .0131 |
|
Mg3 1/3 2/3 .02658 .06 .0131 |
|
Fe4 1/3 2/3 .19034 .32 .0115 |
|
Ti4 1/3 2/3 .19034 .62 .0115 |
|
Mg4 1/3 2/3 .19034 .06 .0115 |
|
Fe5 .16780 .33561 .89243 .44 .0113 |
|
Ti5 .16780 .33561 .89243 .50 .0113 |
|
Mg5 .16780 .33561 .89243 .06 .0113 |
|
O1 0 0 .1523 .017 |
|
O2 1/3 2/3 .9408 .014 |
|
O3 .1841 .3682 .25 .014 |
|
O4 .1495 .2989 .0529 .012 |
|
O5 .4998 .9996 .1504 .013 |
|
|
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|
| |
|
Kassite |
|
Grey I E, Mumme W G, Pekov I V, Pushcharovsky D Y |
|
American Mineralogist 88 (2003) 1331-1335 |
|
The crystal structure of chromian kassite from the Saranovskoye deposit, |
|
Northern Urals, Russia |
|
_database_code_amcsd 0003155 |
|
5.275 9.009 9.557 90 90.43 90 P2_1/a |
|
atom x y z Uiso |
|
Ca .0063 .4821 .2505 .0244 |
|
Ti1 .0056 .1605 .4927 .0229 |
|
Ti2 .0010 .1815 .9920 .0239 |
|
O1 .380 .4973 .3866 .023 |
|
O1a .885 .9971 .8784 .024 |
|
O2 .683 .8167 .1211 .023 |
|
O2a .189 .3144 .6238 .024 |
|
O3 .807 .3105 .3955 .026 |
|
O3a .310 .8144 .8994 .024 |
|
|
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|
| |
|
Lakebogaite |
| |
Mills S J, Birch W D, Kolitsch U, Mumme W G, Grey I E |
| |
American Mineralogist 93 (2008) 691-697 |
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Lakebogaite, CaNaFe3+2H(UO2)2(PO4)4(OH)2(H2O)8, a new uranyl phosphate with a |
|
unique crystal structure from Victoria, Australia |
|
Locality: Upper Devonian granite, near Lake Boga, northern Victoria, Australia |
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_database_code_amcsd 0004567 |
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19.6441 7.0958 18.7029 90 115.692 90 Cc |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
U1 .0322 .5094 .1651 .888 .006 .003 .011 .004 .000 .001 -.001 |
|
U2 .9593 .5014 .8378 .016 .014 .025 .012 -.001 .008 -.002 |
|
Fe1 .2471 .7326 .5022 .013 .012 .019 .011 -.001 .007 -.001 |
|
Fe2 .2459 .2302 .5032 .91 .011 .009 .016 .010 .003 .005 -.001 |
|
Al2 .2459 .2302 .5032 .09 .011 .009 .016 .010 .003 .005 -.001 |
|
P1 .3711 .9773 .4742 .013 .011 .024 .004 .003 .005 .000 |
|
P2 .6225 .9882 .5323 .011 .007 .020 .007 .003 .004 .002 |
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P3 .1521 .4703 .3417 .011 .004 .025 .004 -.002 .002 -.005 |
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P4 .8385 .4940 .6595 .017 .015 .022 .014 -.002 .006 -.003 |
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Ca1 .2678 .2311 .2990 .87 .014 .016 .017 .017 .005 .013 .000 |
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Na1 .2678 .2311 .2990 .13 .014 .016 .017 .017 .005 .013 .000 |
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Na2 .7159 .7405 .6913 .036 .032 .035 .048 .012 .024 .019 |
|
O1 .3370 .1460 .4967 .019 |
|
O2 .4463 .9223 .5409 .016 |
|
O3 .3165 .8069 .4528 .018 |
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O4 .3798 .0352 .3975 .017 |
|
O5 .6102 .9406 .6038 .018 |
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O6 .6537 .8158 .5098 .023 |
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O7 .6750 .1568 .5499 .016 |
|
O8 .5460 .0415 .4624 .027 |
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O9 .1645 .4920 .2675 .013 |
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O10 .1749 .6433 .3953 .014 |
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O11 .1981 .2967 .3868 .017 |
|
O12 .0650 .4359 .3097 .014 |
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O13 .8188 .3206 .6110 .022 |
|
O14 .7908 .6620 .6195 .019 |
|
O15 .9251 .5329 .6925 .015 |
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O16 .8321 .4603 .7399 .019 |
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O17 .0360 .7502 .1870 .025 |
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O18 .0292 .2606 .1454 .021 |
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O19 .9526 .7509 .8460 .036 |
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O20 .9656 .2492 .8259 .033 |
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OH1 .2918 .4809 .5284 .018 |
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OH2 .1971 .9798 .4733 .017 |
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Wat1 .3490 .4715 .3907 .048 |
|
Wat2 .2112 .9241 .3021 .031 |
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Wat3 .2958 .4679 .2152 .046 |
|
Wat4 .1706 .1125 .1614 .044 |
|
Wat5 .5519 .4796 .4587 .011 |
|
Wat6 .4546 .5083 .5248 .057 |
|
Wat7 .4160 .4894 .6819 .024 |
|
|
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| |
|
Kintoreite |
|
Grey I E, Mumme W G, Mills S J, Birch W D, Wilson N C |
| |
American Mineralogist 94 (2009) 676-683 |
|
The crystal chemical role of Zn in alunite-type minerals: |
|
Structure refinements for kintoreite and zincian kintoreite |
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Locality: Schone Aussicht mine, near Dernbach, Germany |
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_database_code_amcsd 0004931 |
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7.2963 7.2963 16.8491 90 90 120 R-3m |
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atom x y z occ Uiso |
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Pb .0537 0 0 1/6 .0196 |
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Fe .5 0 .5 .0094 |
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P 0 0 .3148 .0088 |
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O1 0 0 .5954 .0135 |
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O2 .2193 -.2193 -.0516 .0173 |
|
O3 .1272 -.1272 .1324 .0093 |
|
H .184 -.184 .100 .03 |
|
|
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|
| |
|
Kintoreite |
|
Grey I E, Mumme W G, Mills S J, Birch W D, Wilson N C |
| |
American Mineralogist 94 (2009) 676-683 |
|
The crystal chemical role of Zn in alunite-type minerals: |
|
Structure refinements for kintoreite and zincian kintoreite |
|
Locality: Kintore mine at Broken Hill, New South Wales |
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_database_code_amcsd 0004932 |
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7.3789 7.3789 16.8552 90 90 120 R-3m |
|
atom x y z occ Uiso |
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Pb .0630 0 0 1/6 .0313 |
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Fe .5 0 .5 .0133 |
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Zn .0653 -.0653 .4954 .0517 .025 |
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PX 0 0 .31364 .54 .0102 |
|
SX 0 0 .31364 .08 .0102 |
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AsX 0 0 .31364 .383 .0102 |
|
O1 0 0 .5937 .024 |
|
O2 .2158 -.2158 -.0534 .0193 |
|
OH3 .1272 -.1272 .1330 .0153 |
|
|
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|
| |
|
Anthoinite |
|
Grey I E, Madsen I C, Mills S J, Hatert F, Peterson V K, Bastow T J |
| |
American Mineralogist 95 (2010) 639-645 |
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A new type of cubic-stacked layer structure in anthoinite, AlWO3(OH)3 |
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Locality: Mt Misobo Mine, Democratic Republic of the Congo |
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_database_code_amcsd 0018557 |
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8.196 9.187 11.316 92.82 94.08 90.23 I-1 |
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atom x y z occ Biso |
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Al1 .759 .4972 .8687 .685 2.19 |
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W1 .759 .4972 .8687 .315 2.19 |
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W2 .0477 .2475 .7542 .70 2.19 |
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Al2 .0477 .2475 .7542 .30 2.19 |
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Al3 .450 .254 .233 .875 2.19 |
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W3 .450 .254 .233 .125 2.19 |
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W4 .2408 .5139 .6304 .78 2.19 |
|
Al4 .2408 .5139 .6304 .22 2.19 |
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O1 .751 .625 .707 2.02 |
|
O2 .222 .107 .708 2.02 |
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O3 .897 .827 .590 2.02 |
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O4 .432 .173 .900 2.02 |
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O5 .571 .104 .188 2.02 |
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O6 .420 .626 .688 2.02 |
|
O7 .417 .614 .200 2.02 |
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O8 .415 .886 .323 2.02 |
|
O9 .391 .355 .610 2.02 |
|
O10 .419 .167 .405 2.02 |
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O11 .305 .964 .535 2.02 |
|
O12 .743 .407 .517 2.02 |
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H1 .205 .055 .649 .74 .95 |
|
H2A .424 .266 .030 .67 .95 |
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H2B .415 .345 .018 .33 .95 |
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H3 .239 .059 .164 .95 |
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H4 .996 .417 .597 .95 |
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H5A .297 .909 .086 .53 .95 |
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H5B .295 .992 .054 .47 .95 |
|
H5C .228 .786 .002 .53 .95 |
|
H6 .099 .285 .027 .63 .95 |
|
H7 .900 .419 .007 .50 .95 |
|
|
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|
| |
|
Jarosite |
|
Scarlett N V Y, Grey I E, Brand H E A |
| |
American Mineralogist 95 (2010) 1590-1593 |
|
Ordering of iron vacancies in monoclinic jarosites |
|
Locality: synthetic |
|
Note: T = 95 C |
|
_database_code_amcsd 0017748 |
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12.74852 7.34697 6.98243 90 127.1974 90 C2/m |
|
atom x y z occ Biso |
|
Na 0 0 0 .75 1.08 |
|
H3O 0 0 0 .25 1.08 |
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Fe1 0 0 .5 .856 1.08 |
|
Fe2 .75 .25 .5 1.08 |
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S .3066 0 .9329 1.08 |
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O1 .4091 0 .198 1.13 |
|
O2 .1679 0 .829 1.13 |
|
O3 .3423 .1656 .8460 1.13 |
|
OH4 .2603 0 .400 .92 1.13 |
|
Wat4 .2603 0 .400 .08 1.13 |
|
OH5 .0743 .2023 .3943 .92 1.13 |
|
Wat5 .0743 .2023 .3943 .08 1.13 |
|
|
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|
| |
|
Townendite |
| |
Grey I E, Macrae C M, Mumme W G, Pring A |
| |
American Mineralogist 95 (2010) 646-650 |
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Townendite, Na8ZrSi6O18, a new uranium-bearing lovozerite group mineral |
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from the Ilimaussaq alkaline complex, Southern Greenland |
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Locality: the Ilimaussaq alkaline complex, Southern Greenland |
|
_database_code_amcsd 0005045 |
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10.345 10.345 13.103 90 90 120 R-3m |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
ZrM 0 0 .5 .67 .017 .016 .016 .016 .008 0 0 |
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SnM 0 0 .5 .04 .017 .016 .016 .016 .008 0 0 |
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UM 0 0 .5 .02 .017 .016 .016 .016 .008 0 0 |
|
TiM 0 0 .5 .01 .017 .016 .016 .016 .008 0 0 |
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NaA .5 0 0 .026 .024 .039 .020 .020 -.007 -.014 |
|
NaB .5 0 .5 .70 .036 .033 .057 .027 .029 .006 .012 |
|
NaC 0 0 .2537 .66 .026 .023 .023 .032 .011 0 0 |
|
MnC 0 0 .2537 .08 .026 .023 .023 .032 .011 0 0 |
|
FeC 0 0 .2537 .06 .026 .023 .023 .032 .011 0 0 |
|
YC 0 0 .2537 .07 .026 .023 .023 .032 .011 0 0 |
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CaC 0 0 .2537 .08 .026 .023 .023 .032 .011 0 0 |
|
Si .1507 .3013 .0661 .020 .019 .020 .023 .010 -.001 -.002 |
|
O1 .2409 .7591 .0645 .041 .034 .034 .062 .023 -.003 .003 |
|
O2 .1133 .8867 .1741 .049 .069 .069 .024 .048 .002 -.002 |
|
O3 .2546 0 0 .044 .043 .028 .055 .014 .012 .023 |
|
|
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|
| |
|
Landauite |
|
Grey I E, Gatehouse B M |
|
The Canadian Mineralogist 16 (1978) 63-68 |
|
The crystal structure of landauite, Na[MnZn2(Ti,Fe)6Ti12]O38 |
|
_database_code_amcsd 0005148 |
|
9.152 9.152 9.152 68.99 68.99 68.99 R-3 |
|
atom x y z occ Biso |
|
NaM0 0 0 0 .70 2.3 |
|
KM0 0 0 0 .15 2.3 |
|
PbM0 0 0 0 .15 2.3 |
|
MnM1 .5 .5 .5 .59 |
|
ZnM2 .3103 .3103 .3103 .79 |
|
TiM3 .3493 .1261 .0190 .64 .51 |
|
FeM3 .3493 .1261 .0190 .36 .51 |
|
TiM4 .3025 .7196 .1503 .48 |
|
TiM5 .4752 .0862 .6363 .43 |
|
O1 .3023 .6285 .3778 .53 |
|
O2 .1555 .2375 .9391 .40 |
|
O3 .9182 .4592 .3009 .43 |
|
O4 .1447 .5170 .9890 .40 |
|
O5 .3892 .4856 .1364 .34 |
|
O6 .7056 .2420 .0722 .28 |
|
O7 .2138 .2138 .2138 .13 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Hemloite |
|
Harris D C, Hoskins B F, Grey I E, Criddle A J, Stanley C J |
|
The Canadian Mineralogist 27 (1989) 427-440 |
|
Hemloite (As,Sb)2(Ti,V,Fe,Al)12O23OH: A new mineral from the Hemlo gold |
|
deposit, Hemlo, Ontario, and its crystal structure |
|
Locality: Hemlo gold deposit, Hemlo, Ontario, Canada |
|
_database_code_amcsd 0005230 |
|
7.158 7.552 16.014 89.06 104.32 84.97 P-1 |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Sb1 .58105 .27632 -.36243 .47 .0071 .0083 .0240 -.0006 -.0007 -.0085 |
|
As1 .58105 .27632 -.36243 .474 .0071 .0083 .0240 -.0006 .0007 -.0085 |
|
As2 .5846 .0580 -.0724 .685 .0070 .0074 .0206 -.0010 .0007 -.0061 |
|
As3 .4135 .1690 -.2158 .315 .0073 .0062 .0093 -.0030 .0048 -.0014 |
|
FeM1 .0005 -.2131 -.0353 .0041 .0036 .0039 -.0014 .0017 .0003 |
|
TiM2 -.0018 .1142 -.1473 .68 .0117 .0089 .0108 -.0021 .0049 -.0008 |
|
AlM2 -.0018 .1142 -.1473 .32 .0117 .0089 .0108 -.0021 .0049 -.0008 |
|
FeM3 .0016 .0142 -.3316 .0056 .0044 .0049 -.0013 .0031 .0001 |
|
FeM4 .0057 .4401 -.2593 .0045 .0032 .0037 -.0013 .0026 .0004 |
|
TiM5 .0039 .3396 -.4484 .70 .0076 .0060 .0078 -.0022 .0046 .0006 |
|
VM5 .0039 .3396 -.4484 .30 .0076 .0060 .0078 -.0022 .0046 .0006 |
|
TiM6 .3139 .4198 -.0541 .70 .0074 .0058 .0074 -.0029 .0036 -.0009 |
|
VM6 .3139 .4198 -.0541 .30 .0074 .0058 .0074 -.0029 .0036 -.0009 |
|
TiM7 .3154 .7520 -.1648 .70 .0072 .0054 .0063 -.0010 .0036 .0000 |
|
VM7 .3154 .7520 -.1648 .30 .0072 .0054 .0063 -.0010 .0036 .0000 |
|
TiM8 .3143 .6489 -.3497 .70 .0084 .0065 .0082 -.0025 .0040 -.0008 |
|
VM8 .3143 .6489 -.3497 .30 .0084 .0065 .0082 -.0025 .0040 -.0008 |
|
FeM9 .3115 .9729 -.4638 .0035 .0014 .0040 -.0006 .0029 .0003 |
|
TiM10 .6852 .4771 -.1298 .70 .0083 .0061 .0072 -.0006 .0038 .0001 |
|
VM10 .6852 .4771 -.1298 .30 .0083 .0061 .0072 -.0006 .0038 .0001 |
|
TiM11 .6847 .8123 -.2388 .70 .0075 .0058 .0066 -.0029 .0031 .0000 |
|
VM11 .6847 .8123 -.2388 .30 .0075 .0058 .0066 -.0029 .0031 .0000 |
|
TiM12 .6894 .7027 -.4163 .70 .0077 .0055 .0060 -.0006 .0046 .0000 |
|
VM12 .6894 .7027 -.4163 .30 .0077 .0055 .0060 -.0006 .0046 .0000 |
|
O1 -.1589 -.2357 .0522 .011 .007 .012 -.002 .005 -.002 |
|
O2 -.1514 .0499 -.0648 .011 .010 .015 -.003 .008 -.008 |
|
O3 -.1797 -.3089 -.1292 .010 .006 .010 -.002 .004 -.000 |
|
O4 .1785 -.4183 .0105 .010 .009 .007 -.001 .001 -.002 |
|
O5 .1595 -.1113 -.1089 .015 .007 .012 -.001 .005 -.003 |
|
O6 -.1625 .3407 -.1871 .013 .006 .012 -.001 .003 -.001 |
|
O7 -.1573 -.0056 -.2440 .012 .006 .012 -.001 .005 -.002 |
|
O8 .1459 .1779 -.2320 .013 .007 .012 -.003 .008 -.002 |
|
O9 -.1543 .2781 -.3620 .009 .012 .008 -.001 .006 .000 |
|
O10 -.1816 -.0776 -.4207 .009 .006 .010 -.003 .004 .000 |
|
O11 .1813 -.1851 -.2850 .008 .007 .008 .001 .004 .001 |
|
O12 .1501 .1167 -.4058 .012 .006 .010 -.003 .005 -.001 |
|
O13 -.1695 .6474 -.2994 .011 .009 .008 -.002 .003 -.001 |
|
O14 .1821 .5366 -.1630 .011 .005 .010 -.003 .003 -.000 |
|
O15 .1631 .4634 -.3456 .014 .008 .006 -.004 .006 -.003 |
|
O16 -.1543 .5757 -.4770 .011 .007 .012 -.002 .008 -.003 |
|
O17 -.1787 .2409 -.5421 .009 .008 .008 -.002 .002 -.001 |
|
O18 .5007 .6207 -.0622 .009 .008 .007 .000 .003 .000 |
|
O19 .5016 .2841 -.1172 .011 .009 .017 -.001 .007 -.003 |
|
O20 .5035 .9437 -.1735 .011 .011 .013 -.002 .004 -.003 |
|
O21 .4999 .6100 -.2294 .008 .007 .011 -.002 .005 -.001 |
|
O22 .5021 .8478 -.3560 .010 .006 .008 .001 .005 .002 |
|
O23 .5126 .5144 -.4013 .011 .006 .013 -.005 .004 .001 |
|
O24 .5031 .8239 -.5260 .009 .007 .011 -.000 .002 -.004 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Lindsleyite |
|
Peterson R C, Grey I E |
|
The Canadian Mineralogist 33 (1995) 1083-1089 |
|
Preparation and structure refinement of synthetic Ti-containing |
|
lindsleyite, BaMn3Ti18O38 |
|
_database_code_amcsd 0005464 |
|
10.4369 10.4369 20.8871 90 90 120 R-3 |
|
atom x y z Biso |
|
BaA 0 0 0 .59 |
|
MnT 0 0 .3103 .48 |
|
MnM1 0 0 .5 .83 |
|
TiM2 .1860 .1434 .1650 .39 |
|
TiM3 .9173 .2402 .3926 .49 |
|
TiM4 .0714 .7589 .3989 .42 |
|
O1 .874 .065 .4355 .6 |
|
O2 .706 .505 .4432 .4 |
|
O3 .365 .260 .5589 .0 |
|
O4 .600 .563 .5511 1.1 |
|
O5 .054 .207 .3373 .8 |
|
O6 .358 .262 .3413 .2 |
|
O7 0 0 .2131 .4 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Kolitschite |
| |
Grey I E, Mumme W G, Bordet P |
| |
The Canadian Mineralogist 46 (2008) 1355-1364 |
|
A new crystal-chemical variation of the alunite-type structure |
|
in monoclinic PbZn0.5Fe3(AsO4)2(OH)6 |
|
Locality: Broken Hill, Australia |
|
_database_code_amcsd 0006197 |
|
25.8898 14.8753 12.1700 90 110.681 90 C2/c |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Pb1 .61159 .1142 .9955 .0400 .0325 .0635 .0181 -.0124 .0018 .0033 |
|
Pb2 .60614 .63451 .0035 .0334 .0246 .0520 .0185 -.0020 .0011 .0026 |
|
Zn1 .78368 .8724 .2570 .700 .0205 .009 .047 .007 .0011 .0038 .0001 |
|
Zn2 .7158 .876 .243 .177 .055 .016 .13 .012 .002 .002 .009 |
|
Fe1 .74873 .6247 .2430 .0121 |
|
Fe2 .62168 .4972 .7547 .0077 |
|
Fe3 0 .1242 .75 .0068 |
|
Fe4 0 .3743 .25 .0067 |
|
Fe5 .37592 .7508 .2429 .0081 |
|
Fe6 .12343 .5010 .2524 .0071 |
|
Fe7 .87789 .7467 .2473 .0089 |
|
As1 .04625 .37548 .0273 .0067 |
|
As2 .70550 .37440 .9649 .0091 |
|
As3 .29788 .12454 .0308 .0088 |
|
As4 .04865 .87495 .0293 .0074 |
|
O1 .0212 .3744 .8836 .007 |
|
O2 .4937 .1237 .5801 .009 |
|
O3 .4146 .7824 .4162 .010 |
|
O4 .9131 .5328 .9164 .010 |
|
O5 .2651 .3757 .3902 .019 |
|
O6 .7435 .8748 .5883 .013 |
|
O7 .8348 .7822 .5791 .009 |
|
O8 .8355 .9672 .5801 .013 |
|
O9 .7227 .8750 .1151 .027 |
|
O10 .8370 .4682 .5798 .010 |
|
O11 .7432 .3757 .5766 .012 |
|
O12 .3369 .2180 .0812 .010 |
|
O13 .9761 .1253 .1148 .010 |
|
O14 .0875 .0315 .5853 .011 |
|
O15 .0890 .2159 .5854 .010 |
|
O16 .9953 .1272 .5818 .009 |
|
OH17 .3129 .7169 .2983 .011 |
|
OH18 .1885 .5331 .2063 .012 |
|
OH19 .1895 .0252 .2009 .011 |
|
OH20 .3079 .2263 .2886 .011 |
|
OH21 .0589 .9713 .3019 .006 |
|
OH22 .5914 .3740 .7051 .007 |
|
OH23 .1534 .1256 .8014 .015 |
|
OH24 .9413 .2199 .6993 .007 |
|
OH25 .9400 .2808 .1980 .007 |
|
OH26 .0595 .4711 .3004 .007 |
|
OH27 .8490 .6250 .7029 .012 |
|
OH28 .0924 .6244 .2032 .007 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Senaite |
|
Grey I E, Lloyd D J |
 |
Acta Crystallographica B32 (1976) 1509-1513 |
|
The crystal structure of senaite |
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Locality: Diamantina region, Brazil |
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_database_code_amcsd 0009559 |
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9.172 9.172 9.172 69.020 69.020 69.020 R-3 |
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atom x y z occ Biso |
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PbM0 0 0 0 .83 2.13 |
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TiM3 .3486 .0190 .1263 .2767 .43 |
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FeM3 .3486 .0190 .1263 .7233 .43 |
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TiM4 .3076 .1494 .7184 .62 |
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TiM5 .4737 .6412 .0840 .58 |
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FeM2 .3101 .3101 .3101 .53 |
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MnM1 .5 .5 .5 .47 |
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O1 .3013 .3771 .6280 .71 |
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O2 .1492 .9413 .2394 .64 |
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O3 .9176 .3030 .4590 1.05 |
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O4 .1426 .9909 .5127 1.01 |
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O5 .3933 .1339 .4874 1.67 |
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O6 .7091 .0718 .2453 .85 |
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O7 .2134 .2134 .2134 1.58 |
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Mathiasite |
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Gatehouse B M, Grey I E, Smyth J R |
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Acta Crystallographica C39 (1983) 421-422 |
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Structure refinement of mathiasite, (K0.62Na0.14Ba0.14Sr0.10) |
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[Ti12.90Cr3.10Mg1.53Fe2.15Zr0.67Ca0.29V0.36]O38 |
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Locality: peridotite nodules, Bultfonten kimblerlite, South Africa |
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_database_code_amcsd 0009973 |
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9.119 9.119 9.119 69.24 69.24 69.24 R-3 |
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atom x y z occ Biso |
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KM0 0 0 0 .62 1.24 |
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NaM0 0 0 0 .14 1.24 |
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BaM0 0 0 0 .14 1.24 |
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SrM0 0 0 0 .1 1.24 |
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ZrM1 .5 .5 .5 .7 .26 |
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CaM1 .5 .5 .5 .3 .26 |
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MgM2 .3111 .3111 .3111 .45 .36 |
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FeM2 .3111 .3111 .3111 .45 .36 |
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TiM3 .3479 .1227 .0232 .15 .58 |
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CrM3 .3479 .1227 .0232 .5167 .58 |
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FeM3 .3479 .1227 .0232 .2167 .58 |
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VM3 .3479 .1227 .0232 .0389 .58 |
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NbM3 .3479 .1227 .0232 .0389 .58 |
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MgM3 .3479 .1227 .0232 .0389 .58 |
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TiM4 .3071 .7208 .1457 .38 |
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TiM5 .4754 .0832 .6386 .38 |
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MgM6 .3692 .3692 .3692 .1 2.23 |
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O1 .3084 .6261 .3820 .52 |
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O2 .1553 .2394 .9392 .52 |
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O3 .9218 .4583 .2979 .52 |
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O4 .1424 .5175 .9902 .52 |
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O5 .3901 .4879 .1343 .37 |
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O6 .7043 .2434 .0743 .42 |
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O7 .2133 .2133 .2133 .45 |
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Ca2Ta2O7 |
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Grey I E, Mumme W G, Ness T J, Roth R S, Smith K L |
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Journal of Solid State Chemistry 174 (2003) 285-295 |
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Structural relations between weberite and zirconolite polytypes - refinements |
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of doped 3T and 4M Ca2Ta2O7 and 3T CaZrTi2O7 |
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Sample: T = 123 K, 3T weberite-type structure |
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_database_code_amcsd 0014035 |
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7.356 7.356 18.116 90 90 120 P3_121 |
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atom x y z occ Uiso |
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CaM1 .8412 0 1/3 .970 .0080 |
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NdM1 .8412 0 1/3 .030 .0080 |
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TaM2 .31000 0 1/3 .0052 |
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CaM3 .1594 .6475 .0038 .968 .0111 |
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NdM3 .1594 .6475 .0038 .032 .0111 |
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TaM4 .32910 0 5/6 .92 .0049 |
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ZrM4 .32910 0 5/6 .06 .0049 |
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NdM4 .32910 0 5/6 .02 .0049 |
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CaM5 .8333 0 5/6 .0115 |
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TaM6 .5019 .33232 .16285 .93 .0042 |
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ZrM6 .5019 .33232 .16285 .05 .0042 |
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NdM6 .5019 .33232 .16285 .02 .0042 |
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O1 .557 .606 .1994 .015 |
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O2 .957 .802 .0484 .012 |
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O3 .547 .406 .0574 .011 |
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O4 .201 .223 .1488 .016 |
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O5 .542 .789 .0646 .014 |
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O6 .963 .312 .0572 .010 |
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O7 .198 .634 .1519 .013 |
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Ca2Ta2O7 |
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Grey I E, Mumme W G, Ness T J, Roth R S, Smith K L |
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Journal of Solid State Chemistry 174 (2003) 285-295 |
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Structural relations between weberite and zirconolite polytypes - refinements |
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of doped 3T and 4M Ca2Ta2O7 and 3T CaZrTi2O7 |
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Sample: T = 295 K, 4M weberite-type structure |
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_database_code_amcsd 0014036 |
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12.761 7.358 24.565 90 100.17 90 C2 |
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atom x y z occ Uiso |
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Ca1 0 0 0 .0027 |
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Ta1 0 .483 0 .0023 |
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Ca11 .2565 .267 .0067 .958 .006 |
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NdCa11 .2565 .267 .0067 .042 .006 |
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Ta2 .1261 .753 .12174 .946 .0038 |
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ZrTa2 .1261 .753 .12174 .054 .0038 |
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Ca2 .1293 .269 .1287 .021 |
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Ta21 .3776 .007 .12772 .974 .0050 |
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ZrTa21 .3776 .007 .12772 .026 .0050 |
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Ta22 .3801 .510 .12553 .976 .0048 |
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ZrTa22 .3801 .510 .12553 .024 .0048 |
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Ca3 .2585 .5071 .2472 .918 .006 |
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NdCa3 .2585 .5071 .2472 .082 .006 |
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Ta3 .2395 .017 .24980 .0064 |
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Ca31 .0097 .255 .2549 .0021 |
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Ca32 .0084 .745 .2504 .015 |
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Ta4 .1283 .505 .37414 .958 .0046 |
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ZrTa4 .1283 .505 .37414 .042 .0046 |
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Ca4 .1278 .005 .3801 .876 .0086 |
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NdCa4 .1278 .005 .3801 .124 .0086 |
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Ta41 .3790 .256 .37435 .0044 |
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Ta42 .3770 .754 .37134 .851 .0044 |
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ZrTa42 .3770 .754 .37134 .149 .0044 |
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Ca5 0 .512 .5 .024 |
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Ta5 0 .011 .5 .0034 |
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Ca51 .2483 .258 .4985 .924 .008 |
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NdCa51 .2483 .258 .4985 .076 .008 |
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O1 .640 .996 .4566 .013 |
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O2 .415 .484 .2068 .008 |
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O3 .392 .010 .0481 .010 |
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O4 .137 .008 .4681 .011 |
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O5 .366 .016 .2062 .009 |
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O6 .125 .996 .2898 .012 |
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O7 .736 .798 .3877 .018 |
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O8 .171 .235 .2136 .013 |
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O9 .332 .196 .2967 .011 |
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O10 .086 .696 .0437 .018 |
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O11 .431 .304 .4545 .008 |
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O12 .590 .801 .0371 .006 |
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O13 .526 .801 .3588 .013 |
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O14 .855 .501 .3977 .016 |
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O15 .731 .427 .1022 .017 |
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O16 .823 .757 .1146 .013 |
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O17 .827 .307 .2915 .008 |
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O18 .731 .058 .1369 .008 |
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O19 .934 .258 .1374 .012 |
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O20 .734 .206 .3879 .013 |
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O21 .435 .705 .4510 .019 |
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O22 .898 .002 .3497 .016 |
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O23 .672 .321 .2024 .008 |
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O24 .121 .504 .2931 .010 |
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O25 .838 .033 .0437 .015 |
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O26 .525 .095 .1491 .012 |
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O27 .525 .207 .3628 .013 |
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O28 .524 .458 .1111 .013 |
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Zirconolite |
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Grey I E, Mumme W G, Ness T J, Roth R S, Smith K L |
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Journal of Solid State Chemistry 174 (2003) 285-295 |
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Structural relations between weberite and zirconolite polytypes - refinements |
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of doped 3T and 4M Ca2Ta2O7 and 3T CaZrTi2O7 |
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Locality: synthetic |
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Sample: T = 123 K |
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Note: polytype Zirconolite-3T |
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_database_code_amcsd 0014037 |
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7.228 7.228 16.805 90 90 120 P3_121 |
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atom x y z occ Uiso |
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CaM1 .8325 0 1/3 .840 .0071 |
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ThM1 .8325 0 1/3 .040 .0071 |
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ZrM1 .8325 0 1/3 .12 .0071 |
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CaM2 .3342 0 1/3 .618 .0096 |
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ThM2 .3342 0 1/3 .262 .0096 |
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ZrM2 .3342 0 1/3 .12 .0096 |
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ZrM3 .1647 .6633 .01782 .96 .0071 |
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CaM3 .1647 .6633 .01782 .04 .0071 |
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TiM4 .3291 0 5/6 .44 .0063 |
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AlM4 .3291 0 5/6 .44 .0063 |
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ZrM4 .3291 0 5/6 .12 .0063 |
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TiM5 .9217 .050 .8319 .26 .016 |
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ZrM5 .9217 .050 .8319 .06 .016 |
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AlM5' .917 .110 .833 .18 .016 |
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TiM6 .4995 .3323 .16426 .82 .0085 |
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AlM6 .4995 .3323 .16426 .08 .0085 |
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ZrM6 .4995 .3323 .16426 .10 .0085 |
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O1 .600 .629 .1450 .019 |
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O2 .007 .828 .0669 .012 |
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O3 .526 .305 .0469 .007 |
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O4 .192 .218 .1458 .012 |
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O5 .525 .889 .0546 .009 |
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O6 .939 .309 .0548 .008 |
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O7 .211 .616 .1395 .015 |
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Whiteite-(CaMnMn) |
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Grey I E, Mumme W G, Neville S M, Wilson N C, Birch W D |
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Mineralogical Magazine 74 (2010) 969-978 |
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Jahnsite - whiteite solid solutions and associated minerals in |
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the phosphate pegmatite at Hagendorf-Sud, Bavaria, Germany |
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Locality: Hagendorf-Sud, Bavaria, Germany |
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_database_code_amcsd 0018316 |
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14.941 6.9495 10.054 90 111.00 90 P2/a |
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atom x y z occ Uiso |
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CaX .25 .9770 0 1.18 .032 |
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MnM1 .25 .4798 0 .0150 |
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FeM2a .5 0 .5 .86 .0203 |
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MgM2a .5 0 .5 .14 .0203 |
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FeM2b .25 .4966 .5 .85 .0188 |
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MgM2b .25 .4966 .5 .15 .0188 |
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AlM3a 0 0 0 .80 .032 |
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FeM3a 0 0 0 .20 .032 |
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AlM3b 0 .5 0 .96 .007 |
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FeM3b 0 .5 0 .04 .007 |
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P1 .1786 .2574 .1859 .0167 |
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P2 .0793 .7489 .8035 .0148 |
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O1 .2707 .2319 .1503 .028 |
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O2 .2007 .2870 .3415 .030 |
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O3 .1178 .0771 .1342 .038 |
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O4 .1315 .4353 .0956 .028 |
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O5 .1879 .7087 .8547 .031 |
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O6 .0420 .7766 .6450 .021 |
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O7 .0681 .9307 .8809 .028 |
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O8 .0282 .5867 .8407 .025 |
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OH9 .0222 .7506 .0792 .015 |
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Wat10 .2255 .7314 .3413 .040 |
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Wat11 .4532 .2157 .3393 .036 |
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Wat12 .6364 .9984 .4769 .036 |
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Wat13 .3955 .5121 .5074 .034 |
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Nordgauite |
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Birch W D, Grey I E, Mills S J, Pring A, Bougerol C, Ribabldi-Tunnicliffe A, |
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Wilson N C, Keck E |
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Mineralogical Magazine 75 (2011) 269-278 |
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Nordgauite, MnAl2(PO4)2(F,OH)2*5H2O, a new mineral from the Hagendorf-Sud |
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pegmatite, Bavaria, Germany: description and crystal structure |
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Locality: the Hagendorf-Sud pegmatite, Bavaria, Germany |
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_database_code_amcsd 0018376 |
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9.887 9.796 6.054 92.70 99.83 97.10 P-1 |
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atom x y z occ Uiso |
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Mn .5912 .4114 .3502 .87 .017 |
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Ca .5912 .4114 .3502 .07 .017 |
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Fe .5912 .4114 .3502 .04 .017 |
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Zn .5912 .4114 .3502 .01 .017 |
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Mg .5912 .4114 .3502 .01 .017 |
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P(1) .8916 .7300 .7074 .013 |
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P(2) .6689 .4390 .9183 .014 |
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Al(1) 0 .5 0 .011 |
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Al(2) 0 0 .5 .013 |
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Al(3) .7963 .7182 .1841 .012 |
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O(1) .7961 .6899 .4824 .016 |
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O(2) .7981 .7456 .8815 .014 |
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O(3) .9847 .8665 .6996 .016 |
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O(4) .9892 .6220 .7707 .015 |
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O(5) .8152 .4215 .8860 .016 |
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O(6) .6007 .3091 .0098 .019 |
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O(7) .5843 .4725 .6950 .017 |
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O(8) .6722 .5539 .1068 .015 |
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F(1) .9084 .8831 .2610 .020 |
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F(2) .9466 .6235 .1914 .016 |
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Ow1 .8239 .0576 .5524 .021 |
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Ow2 .6402 .8210 .1723 .018 |
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Ow3 .4573 .2194 .3759 .024 |
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Ow4 .7906 .3354 .4509 .020 |
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Ow5 .7476 .0746 .9839 .030 |
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H(11) .8100 .1390 .5140 .041 |
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H(12) .8050 .0490 .6520 .060 |
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H(21) .6560 .8950 .1310 .042 |
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H(22) .5690 .7820 .1130 .025 |
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H(31) .4420 .2000 .5120 .031 |
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H(32) .3750 .2270 .2880 .070 |
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H(41) .8520 .3490 .3580 .037 |
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H(42) .8170 .3580 .5770 .049 |
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H(51) .8380 .0890 10560 .047 |
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H(52) .7240 .1590 .9950 .090 |
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