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Mannardite |
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Szymanski J T |
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The Canadian Mineralogist 24 (1986) 67-78 |
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The crystal structure of mannardite, a new hydrated cryptomelane-group |
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(hollandite) mineral with a doubled short axis |
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_database_code_amcsd 0005210 |
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14.357 14.357 5.908 90 90 90 *I4_1/a |
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0 .25 .125 |
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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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Ba1 0 .25 .625 .114 .0213 .0213 .0292 0 0 0 |
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Ba2 0 .25 .5474 .028 .0213 .0213 .0292 0 0 0 |
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Ba3 0 .25 .125 .808 .0191 .0191 .0189 0 0 0 |
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Ba4 0 .25 .0525 .028 .0191 .0191 .0189 0 0 0 |
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Ti1 .24452 .34237 .12453 .746 .0079 .0062 .0052 .0002 -.0006 -.0020 |
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V1 .24452 .34237 .12453 .22 .0079 .0062 .0052 .0002 -.0006 -.0020 |
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Cr1 .24452 .34237 .12453 .034 .0079 .0062 .0052 .0002 -.0006 -.0020 |
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Ti2 .59098 .50933 .12613 .746 .0061 .0092 .0054 -.0008 .0022 -.0008 |
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Cr2 .59098 .50933 .12613 .22 .0061 .0092 .0054 -.0008 .0022 -.0008 |
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V2 .59098 .50933 .12613 .034 .0061 .0092 .0054 -.0008 .0022 -.0008 |
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O1 .32008 .22580 .12611 .0062 .0061 .0067 .0001 .0017 .0004 |
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O2 .35252 .56283 .12194 .0082 .0077 .0063 .0032 .0025 .0039 |
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O3 .18545 .10368 .12477 .0082 .0085 .0064 .0032 .0041 -.0027 |
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O4 .47578 .43039 .12928 .0057 .0067 .0058 .0002 .0000 .0013 |
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Wat1 0 .25 .625 .83 .0213 .0213 .0292 0 0 0 |
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Wat2 0 .25 .125 .136 .0191 .0191 .0189 0 0 0 |
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Mannardite |
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Shi-bin X, Hai-fu F, Xiao-jing W, Fang-hua L |
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Acta Crystallographica A46 (1990) 929-934 |
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Direct methods in superspace. II The first application to an unknown |
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incommensurate modulated structure |
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Note: this is the average structure, isomorphous with hollandite |
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Note: y-coordinate of O2 altered from .248 to make regular TiO6 polyhedra |
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Locality: Shiti barite deposit, Ankang County, Shaanxi, China |
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_database_code_amcsd 0009328 |
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10.12 10.12 2.96 90 90 90 I4/m |
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atom x y z occ Biso |
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Ba 0 0 .5 .4 .50 |
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Ti .366 .155 0 2.50 |
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O1 .165 .198 0 3.00 |
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O2 .572 .148 0 3.75 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
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Mannardite |
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Shi N, Ma Z, Liu W |
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Acta Petrologica et Mineralogica 10 (1991) 233-245 |
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Crystal structure determination of ankangite with one dimensional incommensurate modulation |
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Locality: Shiti barite deposit, Ankang County, Shaanxi, China |
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_database_code_amcsd 0018318 |
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10.139 10.139 2.961 90 90 90 I4/m |
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atom x y z occ Biso |
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Ba 0 0 .3790 .295 2.60 |
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Ti .1652 .3494 0 .65 .55 |
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V .1652 .3494 0 .35 .55 |
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O1 .2026 .1556 0 .43 |
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O2 .1673 .5390 0 .57 |
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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 (permalink) |
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Mannardite |
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Shi N, Ma Z, Liu W |
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Acta Petrologica et Mineralogica 10 (1991) 233-245 |
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Crystal structure determination of ankangite with one dimensional incommensurate modulation |
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Locality: Shiti barite deposit, Ankang County, Shaanxi, China |
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_database_code_amcsd 0018319 |
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10.126 10.126 41.41 90 90 90 P4/m |
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atom x y z occ Uiso |
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Ba1 0 0 0 .005 |
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Ba3 0 0 .143 .069 |
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Ba23 0 0 .273 .096 |
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Ba27 0 0 .416 .052 |
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Ba8 0 0 .5 .050 |
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Ba31 .5 .5 .048 .127 |
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Ba10 .5 .5 .107 .091 |
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Ba35 .5 .5 .191 .078 |
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Ba38 .5 .5 .309 .058 |
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Ba15 .5 .5 .464 .137 |
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Ti1 .340 .854 0 .65 .022 |
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V1 .340 .854 0 .35 .022 |
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Ti2 .334 .853 .0677 .65 .012 |
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V2 .334 .853 .0677 .35 .012 |
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Ti3 .337 .845 .1392 .65 .002 |
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V3 .337 .845 .1392 .35 .002 |
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Ti4 .320 .856 .2114 .65 .016 |
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V4 .320 .856 .2114 .35 .016 |
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Ti5 .331 .850 .2835 .65 .026 |
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V5 .331 .850 .2835 .35 .026 |
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Ti6 .345 .836 .3535 .65 .004 |
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V6 .345 .836 .3535 .35 .004 |
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Ti7 .334 .844 .4265 .65 .204 |
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V7 .334 .844 .4265 .35 .204 |
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Ti8 .335 .853 .5 .65 .008 |
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V8 .335 .853 .5 .35 .008 |
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Ti9 .165 .653 .0356 .65 .010 |
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V9 .165 .653 .0356 .35 .010 |
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Ti10 .164 .650 .1019 .65 .056 |
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V10 .164 .650 .1019 .35 .056 |
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Ti11 .163 .649 .1737 .65 .012 |
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V11 .163 .649 .1737 .35 .012 |
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Ti12 .168 .652 .2463 .65 .004 |
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V12 .168 .652 .2463 .35 .004 |
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Ti13 .167 .658 .3123 .65 .356 |
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V13 .167 .658 .3123 .35 .356 |
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Ti14 .166 .647 .3870 .65 .015 |
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V14 .166 .647 .3870 .35 .015 |
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Ti15 .163 .649 .4614 .65 .014 |
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V15 .163 .649 .4614 .35 .014 |
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O1 .334 .030 0 .022 |
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O2 .331 .038 .070 .010 |
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O3 .339 .032 .138 .075 |
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O4 .332 .038 .213 .073 |
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O5 .332 .038 .282 .093 |
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O6 .366 .040 .3536 .012 |
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O7 .338 .035 .4234 .079 |
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O8 .331 .039 .5 .050 |
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O9 .346 .314 0 .074 |
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O10 .343 .301 .070 .009 |
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O11 .342 .298 .139 .117 |
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O12 .342 .298 .214 .045 |
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O13 .340 .304 .281 .161 |
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O14 .350 .296 .356 .017 |
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O15 .345 .300 .429 .031 |
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O16 .347 .300 .5 .062 |
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O17 .160 .201 .035 .016 |
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O18 .161 .204 .104 .036 |
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O19 .162 .203 .175 .081 |
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O20 .158 .201 .249 .051 |
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O21 .150 .201 .319 .299 |
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O22 .155 .201 .389 .050 |
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O23 .152 .202 .462 .009 |
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O24 .167 .468 .035 .005 |
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O25 .165 .461 .100 .016 |
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O26 .168 .456 .177 .008 |
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O27 .161 .465 .243 .162 |
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O28 .170 .467 .312 .295 |
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O29 .169 .457 .383 .008 |
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O30 .170 .459 .459 .155 |
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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 (permalink) |
| |
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