|
Ilvaite |
 |
Ghose S, Tsukimura K, Hatch D M |
| |
Physics and Chemistry of Minerals 16 (1989) 483-496 |
|
Phase transitions in ilvaite, a mixed-valence iron silicate |
|
II. A single-crystal X-ray diffraction study and Landau theory of the |
|
monoclinic to orthorhombic phase transition induced by charge delocalization |
|
Sample: T = 295 K |
|
_database_code_amcsd 0007453 |
|
13.0387 8.8204 5.8640 90 90.266 90 P2_1/a |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
FeAo .89019 .04983 .00727 .0072 .0067 .0064 .0086 -.0002 -.0003 .0006 |
|
FeAm .89004 .05172 .49272 .0067 .0060 .0061 .0080 -.0002 .0003 -.0004 |
|
FeB .94063 .73996 .24886 .0076 .0081 .0061 .0087 -.0007 -.0001 -.0003 |
|
Ca .81296 .37035 .75267 .0077 .0066 .0060 .0107 .0006 .0000 -.0001 |
|
Si1 .95955 .36831 .24296 .0052 .0054 .0047 .0057 .0000 .0003 .0002 |
|
Si2 .67949 .22724 .25156 .0053 .0047 .0055 .0058 .0002 .0001 .0001 |
|
O1 .00986 .02900 .73935 .0102 .0079 .0095 .0134 .0017 -.0005 -.0002 |
|
O2o .93712 .27206 .01614 .0076 .0090 .0069 .0072 -.0009 -.0003 -.0014 |
|
O2m .93547 .27264 .48315 .0080 .0089 .0075 .0077 -.0011 -.0006 .0006 |
|
O3 .77717 .10951 .25521 .0072 .0057 .0064 .0097 .0017 .0003 -.0001 |
|
O4o .67137 .32852 .01910 .0078 .0087 .0069 .0079 .0000 .0004 .0007 |
|
O4m .67068 .33130 .48206 .0080 .0086 .0075 .0080 .0000 .0005 -.0020 |
|
O5 .58481 .10087 .25308 .0074 .0051 .0064 .0107 .0001 .0001 -.0017 |
|
O6 .60193 .02508 .75216 .0104 .0075 .0065 .0174 -.0022 .0004 .0008 |
|
OH7 .79767 .10973 .74510 .0077 .0069 .0082 .0081 .0011 .0009 .0001 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ilvaite |
|
Ghose S, Tsukimura K, Hatch D M |
| |
Physics and Chemistry of Minerals 16 (1989) 483-496 |
|
Phase transitions in ilvaite, a mixed-valence iron silicate |
|
II. A single-crystal X-ray diffraction study and Landau theory of the |
|
monoclinic to orthorhombic phase transition induced by charge delocalization |
|
Sample: T = 320 K |
|
_database_code_amcsd 0007454 |
|
13.0398 8.8217 5.8644 90 90.244 90 P2_1/a |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
FeAo .89024 .05003 .00716 .0079 .0074 .0073 .0091 -.0001 -.0005 .0007 |
|
FeAm .89007 .05154 .49299 .0076 .0072 .0068 .0088 -.0001 .0003 -.0007 |
|
FeB .94058 .73980 .24900 .0085 .0089 .0070 .0096 -.0007 -.0001 -.0001 |
|
Ca .81289 .37050 .75215 .0086 .0076 .0068 .0114 .0005 -.0001 .0000 |
|
Si1 .95949 .36835 .24943 .0060 .0064 .0059 .0058 .0001 -.0001 -.0001 |
|
Si2 .67946 .22724 .25129 .0059 .0060 .0055 .0063 .0006 .0001 -.0001 |
|
O1 .00994 .02927 .74147 .0108 .0087 .0091 .0149 .0016 -.0010 .0002 |
|
O2o .93690 .27210 .01664 .0084 .0095 .0089 .0070 -.0020 -.0012 .0018 |
|
O2m .93553 .27220 .48305 .0080 .0096 .0071 .0074 -.0017 .0005 .0013 |
|
O3 .77724 .10954 .25435 .0094 .0082 .0068 .0104 .0016 -.0003 -.0006 |
|
O4o .67128 .32886 .01924 .0089 .0099 .0078 .0090 -.0005 -.0001 .0004 |
|
O4m .67086 .33099 .48207 .0090 .0114 .0070 .0086 .0021 -.0005 -.0016 |
|
O5 .58489 .10080 .25203 .0082 .0054 .0074 .0121 .0002 -.0004 -.0008 |
|
O6 .60183 .02472 .75188 .0112 .0098 .0073 .0166 -.0018 .0002 .0003 |
|
OH7 .79822 .10942 .74629 .0086 .0078 .0090 .0091 .0004 -.0004 .0008 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ilvaite |
|
Ghose S, Tsukimura K, Hatch D M |
| |
Physics and Chemistry of Minerals 16 (1989) 483-496 |
|
Phase transitions in ilvaite, a mixed-valence iron silicate |
|
II. A single-crystal X-ray diffraction study and Landau theory of the |
|
monoclinic to orthorhombic phase transition induced by charge delocalization |
|
Sample: T = 340 K |
|
_database_code_amcsd 0007455 |
|
13.0466 8.8268 5.8647 90 90.124 90 P2_1/a |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
FeAo .89022 .05037 .00712 .0084 .0082 .0083 .0088 -.0001 -.0005 .0006 |
|
FeAm .89011 .05127 .49289 .0081 .0080 .0079 .0085 -.0002 .0005 -.0008 |
|
FeB .94053 .73975 .24935 .0089 .0097 .0081 .0091 -.0006 -.0001 -.0002 |
|
Ca .81296 .37036 .75122 .0091 .0086 .0077 .0113 .0008 -.0001 -.0001 |
|
Si1 .95950 .36829 .24980 .0060 .0065 .0061 .0055 .0001 -.0002 -.0002 |
|
Si2 .67950 .22704 .25058 .0063 .0065 .0065 .0059 .0005 -.0003 .0000 |
|
O1 .01030 .02886 .74514 .0118 .0101 .0106 .0149 .0025 -.0006 .0014 |
|
O2o .93663 .27240 .01596 .0085 .0097 .0097 .0062 -.0014 .0001 -.0012 |
|
O2m .93591 .27184 .48365 .0086 .0110 .0097 .0053 -.0012 -.0002 .0015 |
|
O3 .77721 .10951 .25205 .0086 .0079 .0081 .0101 .001 .0003 .0001 |
|
O4o .67103 .32924 .01881 .0091 .0105 .0092 .0077 .0002 .0004 .0006 |
|
O4m .67094 .33020 .48194 .0093 .0112 .0094 .0076 .0007 -.0005 -.0020 |
|
O5 .58484 .10095 .25066 .0089 .0079 .0089 .0099 .0011 -.0003 .0001 |
|
O6 .60165 .02469 .75094 .0116 .0103 .0093 .0154 -.0024 .0005 .0007 |
|
OH7 .79813 .10918 .74803 .0087 .0091 .0088 .0085 .0006 -.0003 -.0008 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ilvaite |
|
Ghose S, Tsukimura K, Hatch D M |
| |
Physics and Chemistry of Minerals 16 (1989) 483-496 |
|
Phase transitions in ilvaite, a mixed-valence iron silicate |
|
II. A single-crystal X-ray diffraction study and Landau theory of the |
|
monoclinic to orthorhombic phase transition induced by charge delocalization |
|
Sample: T = 360 K |
|
_database_code_amcsd 0007456 |
|
13.0497 8.8291 5.8652 90 90.029 90 P2_1/a |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
FeAo .89027 .05067 .00689 .0095 .0109 .0087 .0090 -.0001 -.0008 .0009 |
|
FeAm .89017 .05094 .49302 .0092 .0107 .0085 .0086 -.0003 .0004 -.0005 |
|
FeB .94047 .73949 .24974 .0102 .0128 .0087 .0093 -.0007 -.0003 -.0002 |
|
Ca .81298 .37052 .75032 .0102 .0112 .0082 .0114 .0010 -.0006 .0000 |
|
Si1 .95956 .36835 .24987 .0069 .0089 .0068 .0052 .0000 -.0002 -.0004 |
|
Si2 .67949 .22708 .25028 .0072 .0092 .0071 .0055 .0003 -.0004 .0003 |
|
O1 .00982 .02881 .74902 .0137 .0146 .0116 .0149 .0004 .0000 -.0003 |
|
O2o .93645 .27245 .01641 .0093 .0124 .0102 .0053 -.0013 .0006 -.0014 |
|
O2m .93615 .27195 .48393 .0090 .0121 .0102 .0049 -.0005 -.0008 .0015 |
|
O3 .77704 .10967 .25046 .0096 .0102 .0092 .0097 .0019 -.0005 -.0006 |
|
O4o .67093 .32970 .01853 .0096 .0117 .0091 .0082 .0003 .0000 .0013 |
|
O4m .67097 .32959 .48165 .0104 .0127 .0110 .0076 .0008 -.0001 -.0026 |
|
O5 .58527 .10120 .25028 .0094 .0105 .0071 .0109 .0017 .0004 -.0006 |
|
O6 .60194 .02447 .74977 .0128 .0129 .0102 .0154 -.0028 -.0003 -.0004 |
|
OH7 .79794 .10926 .74962 .0097 .0113 .0090 .0090 .0014 .0007 .0010 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ilvaite |
|
Ghose S, Tsukimura K, Hatch D M |
| |
Physics and Chemistry of Minerals 16 (1989) 483-496 |
|
Phase transitions in ilvaite, a mixed-valence iron silicate |
|
II. A single-crystal X-ray diffraction study and Landau theory of the |
|
monoclinic to orthorhombic phase transition induced by charge delocalization |
|
Sample: T = 380 K |
|
_database_code_amcsd 0007457 |
|
13.05330 8.83450 5.86740 90 90 90 Pnam |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
FeAo .89027 .05075 .00665 .0089 .0087 .0087 .0094 -.0001 -.0007 .0008 |
|
FeB .94035 .73943 .25 .0095 .0106 .0086 .0095 -.0006 0 0 |
|
Ca .81299 .37056 .75 .0097 .0089 .0082 .0121 .0007 0 0 |
|
Si1 .95958 .36809 .25 .0063 .0068 .0067 .0055 .0001 0 0 |
|
Si2 .67942 .22704 .25 .0063 .0067 .0068 .0057 .0006 0 0 |
|
O1 .01020 .02930 .75 .0131 .0137 .0112 .0144 .0003 0 0 |
|
O2o .93631 .27187 .01664 .0091 .0104 .0098 .0072 -.0013 -.0001 -.0017 |
|
O3 .77705 .10968 .25 .0094 .0097 .0088 .0097 .0011 0 0 |
|
O4o .67107 .32947 .01850 .0098 .0107 .0108 .0080 .0001 .0004 .0016 |
|
O5 .58481 .10132 .25 .0089 .0083 .0091 .0095 .0005 0 0 |
|
O6 .60190 .02427 .75 .0127 .0116 .0089 .0177 -.0029 0 0 |
|
OH7 .79761 .10879 .75 .0088 .0090 .0094 .0081 .0015 0 0 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ilvaite |
|
Ghose S, Tsukimura K, Hatch D M |
| |
Physics and Chemistry of Minerals 16 (1989) 483-496 |
|
Phase transitions in ilvaite, a mixed-valence iron silicate |
|
II. A single-crystal X-ray diffraction study and Landau theory of the |
|
monoclinic to orthorhombic phase transition induced by charge delocalization |
|
Sample: T = 400 K |
|
_database_code_amcsd 0007458 |
|
13.0531 8.8344 5.8692 90 90 90 Pnam |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
FeAo .89033 .05069 .00646 .0093 .0093 .0090 .0097 -.0002 -.0008 .0010 |
|
FeB .94032 .73939 .25 .0101 .0111 .0090 .0104 -.0007 0 0 |
|
Ca .81294 .37062 .75 .0102 .0095 .0085 .0127 .0009 0 0 |
|
Si1 .95960 .36816 .25 .0065 .0071 .0068 .0059 0 0 0 |
|
Si2 .67956 .22704 .25 .0067 .0072 .0069 .0062 .0008 0 0 |
|
O1 .01034 .02908 .75 .0131 .0139 .0113 .0143 .0014 0 0 |
|
O2o .93618 .27203 .01676 .0094 .0120 .0093 .0071 -.0023 -.0007 -.0019 |
|
O3 .77722 .10929 .25 .0094 .0076 .0094 .0113 .0020 0 0 |
|
O4o .67096 .32975 .01886 .0104 .0118 .0098 .0098 .0006 .0007 .0015 |
|
O5 .58469 .10115 .25 .0092 .0076 .0084 .0118 .0005 0 0 |
|
O6 .60171 .02444 .75 .0133 .0122 .0096 .0183 -.0027 0 0 |
|
OH7 .79764 .10918 .75 .0095 .0105 .0095 .0088 .0005 0 0 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Pentlandite |
|
Tsukimura K, Nakazawa H, Endo T, Fukunaga O |
| |
Physics and Chemistry of Minerals 19 (1992) 203-212 |
|
Cation distribution in Pentlandites (Fe,Ni)9S8: dependence of pressure and |
|
temperature and kinetics of the cation exchange reaction |
|
Sample: Synthetic, Fe/(Fe+Ni) = .556, T = 293 K, P = 0 GPa |
|
Note: structure was not refined in this study |
|
_database_code_amcsd 0007699 |
|
10.139 10.139 10.139 90 90 90 Fm3m |
|
atom x y z occ |
|
Fe1 .5 .5 .5 .347 |
|
Ni1 .5 .5 .5 .653 |
|
Fe2 .125 .125 .125 .582 |
|
Ni2 .125 .125 .125 .418 |
|
S1 .25 .25 .25 |
|
S2 .25 0 0 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Pentlandite |
|
Tsukimura K, Nakazawa H, Endo T, Fukunaga O |
| |
Physics and Chemistry of Minerals 19 (1992) 203-212 |
|
Cation distribution in Pentlandites (Fe,Ni)9S8: dependence of pressure and |
|
temperature and kinetics of the cation exchange reaction |
|
Sample: Synthetic, Fe/(Fe+Ni) = .556, T = 433 K, P = 2 GPa |
|
Note: structure was not refined in this study |
|
_database_code_amcsd 0007700 |
|
10.121 10.121 10.121 90 90 90 Fm3m |
|
atom x y z occ |
|
Fe1 .5 .5 .5 .468 |
|
Ni1 .5 .5 .5 .532 |
|
Fe2 .125 .125 .125 .567 |
|
Ni2 .125 .125 .125 .433 |
|
S1 .25 .25 .25 |
|
S2 .25 0 0 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Pentlandite |
|
Tsukimura K, Nakazawa H, Endo T, Fukunaga O |
| |
Physics and Chemistry of Minerals 19 (1992) 203-212 |
|
Cation distribution in Pentlandites (Fe,Ni)9S8: dependence of pressure and |
|
temperature and kinetics of the cation exchange reaction |
|
Sample: Synthetic, Fe/(Fe+Ni) = .556, T = 523 K, P = 0 GPa |
|
Note: structure was not refined in this study |
|
_database_code_amcsd 0007701 |
|
10.129 10.129 10.129 90 90 90 Fm3m |
|
atom x y z occ |
|
Fe1 .5 .5 .5 .414 |
|
Ni1 .5 .5 .5 .586 |
|
Fe2 .125 .125 .125 .574 |
|
Ni2 .125 .125 .125 .426 |
|
S1 .25 .25 .25 |
|
S2 .25 0 0 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Pentlandite |
|
Tsukimura K, Nakazawa H, Endo T, Fukunaga O |
| |
Physics and Chemistry of Minerals 19 (1992) 203-212 |
|
Cation distribution in Pentlandites (Fe,Ni)9S8: dependence of pressure and |
|
temperature and kinetics of the cation exchange reaction |
|
Sample: Synthetic, Fe/(Fe+Ni) = .556, T = 523 K, P = 1 GPa |
|
Note: structure was not refined in this study |
|
_database_code_amcsd 0007702 |
|
10.128 10.128 10.128 90 90 90 Fm3m |
|
atom x y z occ |
|
Fe1 .5 .5 .5 .421 |
|
Ni1 .5 .5 .5 .579 |
|
Fe2 .125 .125 .125 .573 |
|
Ni2 .125 .125 .125 .427 |
|
S1 .25 .25 .25 |
|
S2 .25 0 0 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Pentlandite |
|
Tsukimura K, Nakazawa H, Endo T, Fukunaga O |
| |
Physics and Chemistry of Minerals 19 (1992) 203-212 |
|
Cation distribution in Pentlandites (Fe,Ni)9S8: dependence of pressure and |
|
temperature and kinetics of the cation exchange reaction |
|
Sample: Synthetic, Fe/(Fe+Ni) = .556, T = 523 K, P = 2 GPa |
|
Note: structure was not refined in this study |
|
_database_code_amcsd 0007703 |
|
10.107 10.107 10.107 90 90 90 Fm3m |
|
atom x y z occ |
|
Fe1 .5 .5 .5 .561 |
|
Ni1 .5 .5 .5 .439 |
|
Fe2 .125 .125 .125 .555 |
|
Ni2 .125 .125 .125 .445 |
|
S1 .25 .25 .25 |
|
S2 .25 0 0 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Pentlandite |
|
Tsukimura K, Nakazawa H, Endo T, Fukunaga O |
| |
Physics and Chemistry of Minerals 19 (1992) 203-212 |
|
Cation distribution in Pentlandites (Fe,Ni)9S8: dependence of pressure and |
|
temperature and kinetics of the cation exchange reaction |
|
Sample: Synthetic, Fe/(Fe+Ni) = .556, T = 523 K, P = 2 GPa |
|
Note: structure was not refined in this study |
|
_database_code_amcsd 0007704 |
|
10.087 10.087 10.087 90 90 90 Fm3m |
|
atom x y z occ |
|
Fe1 .5 .5 .5 .697 |
|
Ni1 .5 .5 .5 .303 |
|
Fe2 .125 .125 .125 .538 |
|
Ni2 .125 .125 .125 .462 |
|
S1 .25 .25 .25 |
|
S2 .25 0 0 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Pentlandite |
|
Tsukimura K, Nakazawa H, Endo T, Fukunaga O |
| |
Physics and Chemistry of Minerals 19 (1992) 203-212 |
|
Cation distribution in Pentlandites (Fe,Ni)9S8: dependence of pressure and |
|
temperature and kinetics of the cation exchange reaction |
|
Sample: Synthetic, Fe/(Fe+Ni) = .556, T = 523 K, P = 4 GPa |
|
Note: structure was not refined in this study |
|
_database_code_amcsd 0007705 |
|
10.044 10.044 10.044 90 90 90 Fm3m |
|
atom x y z occ |
|
Fe1 .5 .5 .5 .986 |
|
Ni1 .5 .5 .5 .014 |
|
Fe2 .125 .125 .125 .502 |
|
Ni2 .125 .125 .125 .498 |
|
S1 .25 .25 .25 |
|
S2 .25 0 0 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Pentlandite |
|
Tsukimura K, Nakazawa H, Endo T, Fukunaga O |
| |
Physics and Chemistry of Minerals 19 (1992) 203-212 |
|
Cation distribution in Pentlandites (Fe,Ni)9S8: dependence of pressure and |
|
temperature and kinetics of the cation exchange reaction |
|
Sample: Synthetic, Fe/(Fe+Ni) = .556, T = 723 K, P = 1 GPa |
|
Note: structure was not refined in this study |
|
_database_code_amcsd 0007706 |
|
10.123 10.123 10.123 90 90 90 Fm3m |
|
atom x y z occ |
|
Fe1 .5 .5 .5 .455 |
|
Ni1 .5 .5 .5 .545 |
|
Fe2 .125 .125 .125 .569 |
|
Ni2 .125 .125 .125 .431 |
|
S1 .25 .25 .25 |
|
S2 .25 0 0 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Pentlandite |
|
Tsukimura K, Nakazawa H, Endo T, Fukunaga O |
| |
Physics and Chemistry of Minerals 19 (1992) 203-212 |
|
Cation distribution in Pentlandites (Fe,Ni)9S8: dependence of pressure and |
|
temperature and kinetics of the cation exchange reaction |
|
Sample: Natural, Fe/(Fe+Ni) = .470, T = 293 K, P = 0 GPa |
|
Note: structure was not refined in this study |
|
_database_code_amcsd 0007707 |
|
10.044 10.044 10.044 90 90 90 Fm3m |
|
atom x y z occ |
|
Fe1 .5 .5 .5 .700 |
|
Ni1 .5 .5 .5 .300 |
|
Fe2 .125 .125 .125 .441 |
|
Ni2 .125 .125 .125 .559 |
|
S1 .25 .25 .25 |
|
S2 .25 0 0 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Pentlandite |
|
Tsukimura K, Nakazawa H, Endo T, Fukunaga O |
| |
Physics and Chemistry of Minerals 19 (1992) 203-212 |
|
Cation distribution in Pentlandites (Fe,Ni)9S8: dependence of pressure and |
|
temperature and kinetics of the cation exchange reaction |
|
Sample: Natural, Fe/(Fe+Ni) = .470, T = 473 K, P = 0 GPa |
|
Note: structure was not refined in this study |
|
_database_code_amcsd 0007708 |
|
10.075 10.075 10.075 90 90 90 Fm3m |
|
atom x y z occ |
|
Fe1 .5 .5 .5 .492 |
|
Ni1 .5 .5 .5 .508 |
|
Fe2 .125 .125 .125 .467 |
|
Ni2 .125 .125 .125 .533 |
|
S1 .25 .25 .25 |
|
S2 .25 0 0 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Pentlandite |
|
Tsukimura K, Nakazawa H, Endo T, Fukunaga O |
| |
Physics and Chemistry of Minerals 19 (1992) 203-212 |
|
Cation distribution in Pentlandites (Fe,Ni)9S8: dependence of pressure and |
|
temperature and kinetics of the cation exchange reaction |
|
Sample: Natural, Fe/(Fe+Ni) = .470, T = 473 K, P = 0 GPa |
|
Note: structure was not refined in this study |
|
_database_code_amcsd 0007709 |
|
10.080 10.080 10.080 90 90 90 Fm3m |
|
atom x y z occ |
|
Fe1 .5 .5 .5 .458 |
|
Ni1 .5 .5 .5 .542 |
|
Fe2 .125 .125 .125 .472 |
|
Ni2 .125 .125 .125 .528 |
|
S1 .25 .25 .25 |
|
S2 .25 0 0 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Pentlandite |
|
Tsukimura K, Nakazawa H, Endo T, Fukunaga O |
| |
Physics and Chemistry of Minerals 19 (1992) 203-212 |
|
Cation distribution in Pentlandites (Fe,Ni)9S8: dependence of pressure and |
|
temperature and kinetics of the cation exchange reaction |
|
Sample: Natural, Fe/(Fe+Ni) = .470, T = 473 K, P = 0 GPa |
|
Note: structure was not refined in this study |
|
_database_code_amcsd 0007710 |
|
10.094 10.094 10.094 90 90 90 Fm3m |
|
atom x y z occ |
|
Fe1 .5 .5 .5 .364 |
|
Ni1 .5 .5 .5 .636 |
|
Fe2 .125 .125 .125 .483 |
|
Ni2 .125 .125 .125 .517 |
|
S1 .25 .25 .25 |
|
S2 .25 0 0 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Pentlandite |
|
Tsukimura K, Nakazawa H, Endo T, Fukunaga O |
| |
Physics and Chemistry of Minerals 19 (1992) 203-212 |
|
Cation distribution in Pentlandites (Fe,Ni)9S8: dependence of pressure and |
|
temperature and kinetics of the cation exchange reaction |
|
Sample: Natural, Fe/(Fe+Ni) = .470, T = 473 K, P = 0 GPa |
|
Note: structure was not refined in this study |
|
_database_code_amcsd 0007711 |
|
10.101 10.101 10.101 90 90 90 Fm3m |
|
atom x y z occ |
|
Fe1 .5 .5 .5 .317 |
|
Ni1 .5 .5 .5 .683 |
|
Fe2 .125 .125 .125 .489 |
|
Ni2 .125 .125 .125 .511 |
|
S1 .25 .25 .25 |
|
S2 .25 0 0 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Pentlandite |
|
Tsukimura K, Nakazawa H, Endo T, Fukunaga O |
| |
Physics and Chemistry of Minerals 19 (1992) 203-212 |
|
Cation distribution in Pentlandites (Fe,Ni)9S8: dependence of pressure and |
|
temperature and kinetics of the cation exchange reaction |
|
Sample: Natural, Fe/(Fe+Ni) = .470, T = 473 K, P = 0 GPa |
|
Note: structure was not refined in this study |
|
_database_code_amcsd 0007712 |
|
10.100 10.100 10.100 90 90 90 Fm3m |
|
atom x y z occ |
|
Fe1 .5 .5 .5 .324 |
|
Ni1 .5 .5 .5 .676 |
|
Fe2 .125 .125 .125 .488 |
|
Ni2 .125 .125 .125 .512 |
|
S1 .25 .25 .25 |
|
S2 .25 0 0 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Pentlandite |
|
Tsukimura K, Nakazawa H, Endo T, Fukunaga O |
| |
Physics and Chemistry of Minerals 19 (1992) 203-212 |
|
Cation distribution in Pentlandites (Fe,Ni)9S8: dependence of pressure and |
|
temperature and kinetics of the cation exchange reaction |
|
Sample: Natural, Fe/(Fe+Ni) = .470, T = 448 K, P = 0 GPa |
|
Note: structure was not refined in this study |
|
_database_code_amcsd 0007713 |
|
10.073 10.073 10.073 90 90 90 Fm3m |
|
atom x y z occ |
|
Fe1 .5 .5 .5 .506 |
|
Ni1 .5 .5 .5 .494 |
|
Fe2 .125 .125 .125 .465 |
|
Ni2 .125 .125 .125 .535 |
|
S1 .25 .25 .25 |
|
S2 .25 0 0 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Pentlandite |
|
Tsukimura K, Nakazawa H, Endo T, Fukunaga O |
| |
Physics and Chemistry of Minerals 19 (1992) 203-212 |
|
Cation distribution in Pentlandites (Fe,Ni)9S8: dependence of pressure and |
|
temperature and kinetics of the cation exchange reaction |
|
Sample: Natural, Fe/(Fe+Ni) = .470, T = 448 K, P = 0 GPa |
|
Note: structure was not refined in this study |
|
_database_code_amcsd 0007714 |
|
10.082 10.082 10.082 90 90 90 Fm3m |
|
atom x y z occ |
|
Fe1 .5 .5 .5 .445 |
|
Ni1 .5 .5 .5 .555 |
|
Fe2 .125 .125 .125 .473 |
|
Ni2 .125 .125 .125 .527 |
|
S1 .25 .25 .25 |
|
S2 .25 0 0 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Pentlandite |
|
Tsukimura K, Nakazawa H, Endo T, Fukunaga O |
| |
Physics and Chemistry of Minerals 19 (1992) 203-212 |
|
Cation distribution in Pentlandites (Fe,Ni)9S8: dependence of pressure and |
|
temperature and kinetics of the cation exchange reaction |
|
Sample: Natural, Fe/(Fe+Ni) = .470, T = 448 K, P = 0 GPa |
|
Note: structure was not refined in this study |
|
_database_code_amcsd 0007715 |
|
10.098 10.098 10.098 90 90 90 Fm3m |
|
atom x y z occ |
|
Fe1 .5 .5 .5 .337 |
|
Ni1 .5 .5 .5 .663 |
|
Fe2 .125 .125 .125 .487 |
|
Ni2 .125 .125 .125 .513 |
|
S1 .25 .25 .25 |
|
S2 .25 0 0 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Pentlandite |
|
Tsukimura K, Nakazawa H, Endo T, Fukunaga O |
| |
Physics and Chemistry of Minerals 19 (1992) 203-212 |
|
Cation distribution in Pentlandites (Fe,Ni)9S8: dependence of pressure and |
|
temperature and kinetics of the cation exchange reaction |
|
Sample: Natural, Fe/(Fe+Ni) = .470, T = 448 K, P = 0 GPa |
|
Note: structure was not refined in this study |
|
_database_code_amcsd 0007716 |
|
10.099 10.099 10.099 90 90 90 Fm3m |
|
atom x y z occ |
|
Fe1 .5 .5 .5 .331 |
|
Ni1 .5 .5 .5 .669 |
|
Fe2 .125 .125 .125 .487 |
|
Ni2 .125 .125 .125 .513 |
|
S1 .25 .25 .25 |
|
S2 .25 0 0 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Pentlandite |
|
Tsukimura K, Nakazawa H, Endo T, Fukunaga O |
| |
Physics and Chemistry of Minerals 19 (1992) 203-212 |
|
Cation distribution in Pentlandites (Fe,Ni)9S8: dependence of pressure and |
|
temperature and kinetics of the cation exchange reaction |
|
Sample: Natural, Fe/(Fe+Ni) = .470, T = 423 K, P = 0 GPa |
|
Note: structure was not refined in this study |
|
_database_code_amcsd 0007717 |
|
10.046 10.046 10.046 90 90 90 Fm3m |
|
atom x y z occ |
|
Fe1 .5 .5 .5 .687 |
|
Ni1 .5 .5 .5 .313 |
|
Fe2 .125 .125 .125 .443 |
|
Ni2 .125 .125 .125 .557 |
|
S1 .25 .25 .25 |
|
S2 .25 0 0 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Pentlandite |
|
Tsukimura K, Nakazawa H, Endo T, Fukunaga O |
| |
Physics and Chemistry of Minerals 19 (1992) 203-212 |
|
Cation distribution in Pentlandites (Fe,Ni)9S8: dependence of pressure and |
|
temperature and kinetics of the cation exchange reaction |
|
Sample: Natural, Fe/(Fe+Ni) = .470, T = 423 K, P = 0 GPa |
|
Note: structure was not refined in this study |
|
_database_code_amcsd 0007718 |
|
10.043 10.043 10.043 90 90 90 Fm3m |
|
atom x y z occ |
|
Fe1 .5 .5 .5 .707 |
|
Ni1 .5 .5 .5 .293 |
|
Fe2 .125 .125 .125 .440 |
|
Ni2 .125 .125 .125 .560 |
|
S1 .25 .25 .25 |
|
S2 .25 0 0 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Pentlandite |
|
Tsukimura K, Nakazawa H, Endo T, Fukunaga O |
| |
Physics and Chemistry of Minerals 19 (1992) 203-212 |
|
Cation distribution in Pentlandites (Fe,Ni)9S8: dependence of pressure and |
|
temperature and kinetics of the cation exchange reaction |
|
Sample: Natural, Fe/(Fe+Ni) = .470, T = 423 K, P = 0 GPa |
|
Note: structure was not refined in this study |
|
_database_code_amcsd 0007719 |
|
10.071 10.071 10.071 90 90 90 Fm3m |
|
atom x y z occ |
|
Fe1 .5 .5 .5 .519 |
|
Ni1 .5 .5 .5 .481 |
|
Fe2 .125 .125 .125 .464 |
|
Ni2 .125 .125 .125 .536 |
|
S1 .25 .25 .25 |
|
S2 .25 0 0 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Pentlandite |
|
Tsukimura K, Nakazawa H, Endo T, Fukunaga O |
| |
Physics and Chemistry of Minerals 19 (1992) 203-212 |
|
Cation distribution in Pentlandites (Fe,Ni)9S8: dependence of pressure and |
|
temperature and kinetics of the cation exchange reaction |
|
Sample: Natural, Fe/(Fe+Ni) = .470, T = 423 K, P = 0 GPa |
|
Note: structure was not refined in this study |
|
_database_code_amcsd 0007720 |
|
10.095 10.095 10.095 90 90 90 Fm3m |
|
atom x y z occ |
|
Fe1 .5 .5 .5 .358 |
|
Ni1 .5 .5 .5 .642 |
|
Fe2 .125 .125 .125 .484 |
|
Ni2 .125 .125 .125 .516 |
|
S1 .25 .25 .25 |
|
S2 .25 0 0 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Pentlandite |
|
Tsukimura K, Nakazawa H, Endo T, Fukunaga O |
| |
Physics and Chemistry of Minerals 19 (1992) 203-212 |
|
Cation distribution in Pentlandites (Fe,Ni)9S8: dependence of pressure and |
|
temperature and kinetics of the cation exchange reaction |
|
Sample: Natural, Fe/(Fe+Ni) = .470, T = 423 K, P = 0 GPa |
|
Note: structure was not refined in this study |
|
_database_code_amcsd 0007721 |
|
10.095 10.095 10.095 90 90 90 Fm3m |
|
atom x y z occ |
|
Fe1 .5 .5 .5 .358 |
|
Ni1 .5 .5 .5 .642 |
|
Fe2 .125 .125 .125 .484 |
|
Ni2 .125 .125 .125 .516 |
|
S1 .25 .25 .25 |
|
S2 .25 0 0 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Pentlandite |
|
Tsukimura K, Nakazawa H, Endo T, Fukunaga O |
| |
Physics and Chemistry of Minerals 19 (1992) 203-212 |
|
Cation distribution in Pentlandites (Fe,Ni)9S8: dependence of pressure and |
|
temperature and kinetics of the cation exchange reaction |
|
Sample: Naturala, Fe/(Fe+Ni) = .470, T = 293 K, P = 1 GPa |
|
Note: structure was not refined in this study |
|
_database_code_amcsd 0007722 |
|
10.044 10.044 10.044 90 90 90 Fm3m |
|
atom x y z occ |
|
Fe1 .5 .5 .5 .700 |
|
Ni1 .5 .5 .5 .300 |
|
Fe2 .125 .125 .125 .441 |
|
Ni2 .125 .125 .125 .559 |
|
S1 .25 .25 .25 |
|
S2 .25 0 0 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Pentlandite |
|
Tsukimura K, Nakazawa H, Endo T, Fukunaga O |
| |
Physics and Chemistry of Minerals 19 (1992) 203-212 |
|
Cation distribution in Pentlandites (Fe,Ni)9S8: dependence of pressure and |
|
temperature and kinetics of the cation exchange reaction |
|
Sample: Naturala, Fe/(Fe+Ni) = .470, T = 473 K, P = 0 GPa |
|
Note: structure was not refined in this study |
|
_database_code_amcsd 0007723 |
|
10.105 10.105 10.105 90 90 90 Fm3m |
|
atom x y z occ |
|
Fe1 .5 .5 .5 .290 |
|
Ni1 .5 .5 .5 .710 |
|
Fe2 .125 .125 .125 .493 |
|
Ni2 .125 .125 .125 .507 |
|
S1 .25 .25 .25 |
|
S2 .25 0 0 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Pentlandite |
|
Tsukimura K, Nakazawa H, Endo T, Fukunaga O |
| |
Physics and Chemistry of Minerals 19 (1992) 203-212 |
|
Cation distribution in Pentlandites (Fe,Ni)9S8: dependence of pressure and |
|
temperature and kinetics of the cation exchange reaction |
|
Sample: Naturalb, Fe/(Fe+Ni) = .491, T = 293 K, P = 0 GPa |
|
Note: structure was not refined in this study |
|
_database_code_amcsd 0007724 |
|
10.051 10.051 10.051 90 90 90 Fm3m |
|
atom x y z occ |
|
Fe1 .5 .5 .5 .723 |
|
Ni1 .5 .5 .5 .277 |
|
Fe2 .125 .125 .125 .462 |
|
Ni2 .125 .125 .125 .538 |
|
S1 .25 .25 .25 |
|
S2 .25 0 0 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Pentlandite |
|
Tsukimura K, Nakazawa H, Endo T, Fukunaga O |
| |
Physics and Chemistry of Minerals 19 (1992) 203-212 |
|
Cation distribution in Pentlandites (Fe,Ni)9S8: dependence of pressure and |
|
temperature and kinetics of the cation exchange reaction |
|
Sample: Naturalb, Fe/(Fe+Ni) = .491, T = 533 K, P = 0 GPa |
|
Note: structure was not refined in this study |
|
_database_code_amcsd 0007725 |
|
10.109 10.109 10.109 90 90 90 Fm3m |
|
atom x y z occ |
|
Fe1 .5 .5 .5 .333 |
|
Ni1 .5 .5 .5 .667 |
|
Fe2 .125 .125 .125 .511 |
|
Ni2 .125 .125 .125 .489 |
|
S1 .25 .25 .25 |
|
S2 .25 0 0 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
(Co.377Ni.396Zn.227)2SiO4 |
| |
Tsukimura K, Sasaki S |
| |
Physics and Chemistry of Minerals 27 (2000) 234-241 |
|
Determination of cation distribution in (Co,Ni,Zn)2Si04 olivine |
|
by synchrotron X-ray diffraction |
|
_database_code_amcsd 0008406 |
|
4.7564 10.2283 5.9696 90 90 90 Pbnm |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
CoM1 0 0 0 .334 .0057 .00468 .00701 .00553 .0000 .0006 -.00101 |
|
NiM1 0 0 0 .539 .0057 .00468 .00701 .00553 .0000 .0006 -.00101 |
|
ZnM1 0 0 0 .127 .0057 .00468 .00701 .00553 .0000 .0006 -.00101 |
|
CoM2 .98921 .27662 .25 .420 .0061 .00626 .00563 .00626 -.0003 0 0 |
|
NiM2 .98921 .27662 .25 .253 .0061 .00626 .00563 .00626 -.0003 0 0 |
|
ZnM2 .98921 .27662 .25 .327 .0061 .00626 .00563 .00626 -.0003 0 0 |
|
Si .4266 .09434 .25 .0046 .0034 .0051 .0054 -.0000 0 0 |
|
O1 .7670 .0923 .25 .0061 .0046 .0071 .0064 .0003 0 0 |
|
O2 .2179 .4473 .25 .0062 .0065 .0052 .0069 -.0002 0 0 |
|
O3 .2787 .1626 .0325 .0067 .0061 .0075 .0065 .0001 .0001 .0018 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Namansilite |
|
Ohashi H, Osawa T, Tsukimura K |
 |
Acta Crystallographica C43 (1987) 605-607 |
|
Refinement of the structure of manganese sodium dimetasilicate |
|
Locality: synthetic |
|
Note: pyroxene |
|
Note: anisoB's from ICSD |
|
_database_code_amcsd 0010035 |
|
9.513 8.621 5.354 90 105.14 90 C2/c |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
NaM2 0 .2982 .25 .75 .00250 .00187 .00654 0 -.00035 0 |
|
MnM1 0 .90578 .25 .25 .00067 .00084 .00280 0 .00058 0 |
|
Si .29402 .08865 .2463 .31 .00078 .00129 .00272 -.00003 .00044 -.00006 |
|
O1 .1172 .0761 .1612 .47 .00083 .00237 .00394 .00014 .00047 .00041 |
|
O2 .3609 .2597 .3038 .65 .00207 .00183 .00673 -.00075 .00123 -.00007 |
|
O3 .3563 .0080 .0191 .53 .00119 .00278 .00335 .00026 .00057 -.00100 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Wadalite |
| |
Tsukimura K, Kanazawa Y, Aoki M, Bunno M |
|
Acta Crystallographica C49 (1993) 205-207 |
|
Structure of wadalite Ca6Al5Si2O16Cl3 |
|
Note: the values for the anisoU's are from ICSD |
|
_database_code_amcsd 0010280 |
|
12.001 12.001 12.001 90 90 90 I-43d |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ca .1043 0 .25 .96 .0086 .0082 .0092 .0084 0 0 .0110 |
|
Mg .1043 0 .250 .04 .0086 .0082 .0092 .0084 0 0 .0110 |
|
AlT1 -.0169 -.0169 -.0169 .60 .0065 .0065 .0065 .0065 .0005 .0005 .0005 |
|
SiT1 -.0169 -.0169 -.0169 .28 .0065 .0065 .0065 .0065 .0005 .0005 .0005 |
|
FeT1 -.0169 -.0169 -.0169 .12 .0065 .0065 .0065 .0065 .0005 .0005 .0005 |
|
AlT2 .375 0 .25 .68 .0066 .0016 .0090 .0090 0 0 0 |
|
SiT2 .375 0 .25 .32 .0066 .0016 .0090 .0090 0 0 0 |
|
O1 .0628 .0628 .0628 .0178 .0178 .0178 .0178 .0096 .0096 .0096 |
|
O2 .0308 .0500 .6488 .0120 .0088 .0122 .0151 .0020 .0014 -.0005 |
|
Cl .125 .5 .25 .92 .0189 .0078 .0244 .0244 0 0 0 |
|
|
| 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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