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Cafarsite |
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Gatta G D, Rotiroti N, Camara F, Meven M |
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Physics and Chemistry of Minerals 45 (2018) 819-829 |
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On the labyrinthine world of arsenites: a single-crystal neutron and |
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X-ray diffraction study of cafarsite |
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Note: xray final |
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Locality: Mount Leone-Arbola nappe, Alpe Devero area, Verbano-Cusio-Ossola |
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province, Italy |
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_database_code_amcsd 0020738 |
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15.9507 15.9507 15.9507 90 90 90 *Pn3 |
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.25 .25 .25 |
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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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As1 .376381 .376381 .376381 .00541 .00541 .00541 .00541 .00145 .00145 .00145 |
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As2 .229208 .977835 .038446 .00445 .00514 .00409 .00412 -.00095 -.00038 .00027 |
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As3 .392756 .640833 .351641 .00808 .01166 .00575 .00682 -.00045 .00410 .00077 |
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Ca1a .1527 .1527 .1527 .143 .0020 |
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Ca1b .16339 .16339 .16339 .857 .0020 |
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Ca2 .09341 .62515 .35629 1.012 .00640 .0060 .0069 .0063 -.00210 -.00076 .00032 |
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Ti1a .95176 .75 .25 .642 .00370 .0029 .0047 .0035 0 0 .00121 |
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Ti1b .95176 .75 .25 .358 .00370 .0029 .0047 .0035 0 0 .00121 |
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Fe1 .25 .75 .75 .868 .0330 .0868 .0030 .0092 0 0 0 |
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Fe2 -.00609 .25 .25 .822 .00229 .0012 .0027 .0030 0 0 -.0015 |
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Mn1a 0 0 0 .413 .00516 .0052 .0052 .0052 .00143 .00143 .00143 |
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Mn1b 0 0 0 .587 .00516 .0052 .0052 .0052 .00143 .00143 .00143 |
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O1 -.00547 .98129 .13702 .0075 .0091 .0055 .0080 .0033 .0000 -.0024 |
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O2 .30976 .00360 .35984 .0080 .0113 .0096 .0032 -.0017 -.0013 .0018 |
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O3 .28784 .63300 .04765 .0082 .0106 .0032 .0109 .0011 -.0019 -.0009 |
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O4 .16380 .73782 .14561 .0094 .0085 .0075 .0123 .0000 .0046 .0015 |
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O5 .17405 .59476 .22248 1.067 .0432 .0361 .0543 .0393 .0353 .0211 .0343 |
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O6 .03245 .66390 .22564 .0084 .0074 .0095 .0083 .0027 .0029 .0009 |
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O7 .17329 .41767 .21345 1.027 .0208 .0254 .0279 .0091 -.0177 .0011 -.0077 |
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F .75 .75 .75 .941 .0096 .0096 .0096 .0096 0 0 0 |
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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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Cafarsite |
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Gatta G D, Rotiroti N, Camara F, Meven M |
| |
Physics and Chemistry of Minerals 45 (2018) 819-829 |
|
On the labyrinthine world of arsenites: a single-crystal neutron and |
|
X-ray diffraction study of cafarsite |
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Note: neutron diffraction |
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Locality: Mount Leone-Arbola nappe, Alpe Devero area, Verbano-Cusio-Ossola |
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province, Italy |
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_database_code_amcsd 0020739 |
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15.9507 15.9507 15.9507 90 90 90 *Pn3 |
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.25 .25 .25 |
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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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As1 .37653 .37653 .37653 .00787 .0079 .0079 .0079 .0015 .0015 .0015 |
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As2 .22919 .97788 .03858 .0073 .0081 .0071 .0068 -.0008 -.0002 .0003 |
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As3 .39291 .64070 .35185 .0110 .0150 .0088 .0092 .0001 .0041 .0010 |
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Ca1 .16224 .16224 .16224 .0118 .0118 .0118 .0118 .0022 .0022 .0022 |
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Ca2 .09364 .62529 .35598 .0092 .0084 .0103 .0090 -.0021 -.0003 .0000 |
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Ti1a .95129 .75 .25 .385 .0073 .0044 .0126 .0049 0 0 .0026 |
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Ti1b .95129 .75 .25 .500 .0073 .0044 .0126 .0049 0 0 .0026 |
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Fe1 .25 .75 .75 .594 .0236 .055 .0066 .0096 0 0 0 |
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Fe2a .00607 .25 .25 .462 .0065 |
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Fe2b .00607 .25 .25 .454 .0065 |
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Mn1a 0 0 0 .240 .0099 .0099 .0099 .0099 .0012 .0012 .0012 |
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Mn1b 0 0 0 .730 .0099 .0099 .0099 .0099 .0012 .0012 .0012 |
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O1 -.00570 .98121 .13718 .0107 .0112 .0086 .0124 .0024 -.0005 -.0023 |
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O2 .30994 .00363 .35999 .0108 .0137 .0115 .0072 -.0004 -.0015 .0014 |
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O3 .28798 .63273 .04786 .0120 .0146 .0068 .0147 .0017 -.0013 .0003 |
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O4 .16361 .73782 .14472 .0131 .0130 .0101 .0160 .0003 .0067 .0020 |
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O5 .17414 .59523 .22296 .0385 .0338 .0488 .0328 .0318 .0177 .0298 |
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O6 .03262 .66448 .22564 .0122 .0103 .0130 .0133 .0030 .0033 .0019 |
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O7 .17329 .41758 .21302 .0200 .0233 .0257 .0110 -.0153 .0014 -.0062 |
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F .75 .75 .75 .0135 .0135 .0135 .0135 0 0 0 |
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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) |
| |
|
Cafarsite |
|
Gatta G D, Rotiroti N, Camara F, Meven M |
| |
Physics and Chemistry of Minerals 45 (2018) 819-829 |
|
On the labyrinthine world of arsenites: a single-crystal neutron and |
|
X-ray diffraction study of cafarsite |
|
Note: xraysplit final |
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Locality: Mount Leone-Arbola nappe, Alpe Devero area, Verbano-Cusio-Ossola |
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province, Italy |
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_database_code_amcsd 0020740 |
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15.9507 15.9507 15.9507 90 90 90 *Pn3 |
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.25 .25 .25 |
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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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As1 .376389 .376389 .376389 .00540 .00540 .00540 .00540 .00145 .00145 .00145 |
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As2 .229204 .977837 .038447 .00447 .00513 .00410 .00417 -.00093 -.00037 .00026 |
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As3 .392764 .640829 .351642 .00808 .01164 .00578 .00683 -.00045 .00410 .00076 |
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Ca1a .1527 .1527 .1527 .145 .0020 |
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Ca1b .16341 .16341 .16341 .855 .0020 |
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Ca2 .09341 .62516 .35630 1.012 .00639 .0060 .0070 .0063 -.00211 -.00076 .00035 |
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Ti1a .95176 .75 .25 .654 .00361 .0028 .0047 .0034 0 0 .00123 |
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Ti1b .95176 .75 .25 .346 .00361 .0028 .0047 .0034 0 0 .00123 |
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Fe1 .2398 .75 .75 .429 .023 .057 .0027 .0090 0 0 -.0019 |
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Fe2 -.00609 .25 .25 .822 .00224 .0011 .0027 .0030 0 0 -.0015 |
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Mn1a 0 0 0 .455 .00526 .0053 .0053 .0053 .00148 .00148 .00148 |
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Mn1b 0 0 0 .545 .00526 .0053 .0053 .0053 .00148 .00148 .00148 |
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O1 -.00554 .98128 .13705 .0077 .0091 .0054 .0085 .0034 .0002 -.0023 |
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O2 .30975 .00359 .35981 .0081 .0117 .0095 .0032 -.0017 -.0015 .0017 |
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O3 .28788 .63307 .04773 .0083 .0110 .0032 .0108 .0013 -.0016 -.0009 |
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O4 .16372 .73780 .14561 .0094 .0088 .0077 .0118 -.0001 .0041 .0014 |
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O5 .1644 .5814 .2126 .418 .0111 |
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O5' .1801 .6031 .2288 .582 .0111 |
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O6 .03252 .66386 .22564 .0086 .0075 .0097 .0086 .0027 .0028 .0007 |
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O7 .1666 .4253 .2117 .52 .0076 |
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O7' .1805 .4094 .2153 .48 .0076 |
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F .75 .75 .75 .969 .0115 .0115 .0115 .0115 0 0 0 |
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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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Cafarsite |
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Edenharter A, Nowacki W, Weibel M |
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Schweizerische Mineralogische und Petrographische Mitteilungen 57 (1977) 1-16 |
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Zur Struktur und Zusammensetzung von Cafarsit, Cafarsit ein As(III)-oxid, kein Arsenat |
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Locality: synthetic |
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Note: Water positions were not determined |
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_database_code_amcsd 0015405 |
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15.984 15.984 15.984 90 90 90 *Pn3 |
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.25 .25 .25 |
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atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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As1 .3735 .3735 .3735 .85 .0021 .0021 .0021 .0001 .0001 .0001 |
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As2 .2300 .9763 .0376 .90 .0022 .0019 .0020 0 0 .0001 |
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As3 .3918 .6399 .3508 .68 .0015 .0010 .0012 0 .0003 .0001 |
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Ca1 .1561 .1561 .1561 .98 .0039 .0039 .0039 .0017 .0017 .0017 |
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Ca2 .0934 .6258 .3556 .66 .0005 .0008 .0006 -.0001 0 .0002 |
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Ti .9511 .75 .25 .0015 .0019 .0019 0 0 .0003 |
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Fe1 .25 .75 .75 .74 .0122 .0010 .0017 0 0 0 |
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Fe2 -.0031 .25 .25 .62 .0015 .0018 .0016 0 0 0 |
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Mn1 0 0 0 .80 .0019 .0019 .0019 .0001 .0001 .0001 |
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Mn2 -.0031 .25 .25 .30 .0015 .0018 .0016 0 0 0 |
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O1 -.0027 .9834 .1381 .97 .0025 .0019 .0025 .0016 0 -.0002 |
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O2 .3059 .0032 .3631 .94 .0027 .0024 .0016 -.0001 -.0008 .0003 |
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O3 .2915 .6332 .0465 .0029 .0017 .0024 -.0002 .0005 .0003 |
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O4 .1657 .7367 .1467 .87 .0018 .0018 .0013 .0004 0 -.0002 |
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O5 .1730 .5911 .2228 .0071 .0071 .0051 .0057 .0029 .0031 |
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O6 .0329 .6621 .2239 .0023 .0027 .0025 -.0005 .0008 -.0007 |
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O7 .1746 .4148 .2178 .0062 .0059 .0020 -.0029 -.0003 -.0002 |
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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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