|
Feldspar |
| |
Chiari G, Calleri M, Bruno E, Ribbe P H |
 |
American Mineralogist 60 (1975) 111-119 |
|
The structure of partially disordered, synthetic strontium feldspar |
|
_database_code_amcsd 0000444 |
|
8.388 12.974 14.264 90 115.2 90 I2/c |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Sr .2690 -.002 .0656 .0021 .0027 .0013 .0001 .0002 -.0002 |
|
SiT1(o) .0066 .1746 .1083 .9 .0023 .0015 .0006 -.0005 .0003 -.0001 |
|
AlT1(o) .0066 .1746 .1083 .1 .0023 .0015 .0006 -.0005 .0003 -.0001 |
|
SiT1(z) .0032 .1775 .6164 .1 .0036 .0016 .0004 -.0002 .0006 .0000 |
|
AlT1(z) .0032 .1775 .6164 .9 .0036 .0016 .0004 -.0002 .0006 .0000 |
|
SiT2(o) .6934 .1200 .1706 .1 .0019 .0016 .0004 -.0002 .0001 -.0001 |
|
AlT2(o) .6934 .1200 .1706 .9 .0019 .0016 .0004 -.0002 .0001 -.0001 |
|
SiT2(z) .6845 .1137 .6716 .9 .0035 .0012 .0006 .0001 .0005 .0001 |
|
AlT2(z) .6845 .1137 .6716 .1 .0035 .0012 .0006 .0001 .0005 .0001 |
|
OA(1) .0045 .1289 .0003 .0039 .0023 .0006 .0009 .0008 -.0002 |
|
OA(2) .5911 .0002 .1427 .0030 .0017 .0013 .0008 .0003 .0004 |
|
OB(o) .8267 .1266 .1054 .0057 .0028 .0012 -.0002 .0017 -.0002 |
|
OB(z) .8104 .1263 .6113 .0036 .0031 .0017 -.0013 .0016 .0000 |
|
OC(o) .0132 .2984 .1186 .0043 .0026 .0007 -.0011 .0000 -.0004 |
|
OC(z) .0188 .3090 .6304 .0043 .0021 .0018 -.0005 .0013 -.0002 |
|
OD(o) .1876 .1245 .1955 .0058 .0029 .0010 .0003 .0006 .0002 |
|
OD(z) .1960 .1190 .7027 .0036 .0031 .0006 .0004 -.0003 -.0001 |
|
|
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|
| |
|
Paracelsian |
 |
Chiari G, Gazzoni G, Craig J R, Gibbs G V, Louisnathan S J |
|
American Mineralogist 70 (1985) 969-974 |
|
Two independent refinements of the structure of paracelsian, BaAl2Si2O8 |
|
Locality: Benallt Mine, Carnarvonshire, U.K. |
|
Sample: CG refinement |
|
_database_code_amcsd 0000997 |
|
9.072 9.588 8.577 90 90.21 90 P2_1/a |
|
atom x y z Uiso |
|
Ba .89778 .41169 .25051 .008 |
|
Al1 .06389 .19453 .57128 .005 |
|
Si1 .06737 .19879 .93951 .005 |
|
Al2 .22539 .92092 .93134 .005 |
|
Si2 .23099 .91692 .56341 .006 |
|
O1o .1953 .0886 .9985 .010 |
|
O1m .1935 .0737 .5044 .010 |
|
O2o .1285 .3604 .9569 .008 |
|
O2m .1313 .3632 .5450 .008 |
|
O3o .9273 .1850 .0575 .010 |
|
O3m .9117 .1852 .4494 .010 |
|
O4 .0192 .1666 .7632 .013 |
|
O5 .2936 .9107 .7422 .011 |
|
|
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|
| |
|
Paracelsian |
|
Chiari G, Gazzoni G, Craig J R, Gibbs G V, Louisnathan S J |
|
American Mineralogist 70 (1985) 969-974 |
|
Two independent refinements of the structure of paracelsian, BaAl2Si2O8 |
|
Locality: Benallt Mine, Carnarvonshire, U.K. |
|
Sample: CLG refinement |
|
_database_code_amcsd 0000998 |
|
9.065 9.568 8.578 90 90.01 90 P2_1/a |
|
atom x y z Uiso |
|
Ba .89785 .41174 .25107 .008 |
|
Al1 .0642 .1939 .5726 .005 |
|
Si1 .0688 .1994 .9411 .004 |
|
Al2 .2242 .9214 .9302 .005 |
|
Si2 .2307 .9167 .5625 .005 |
|
O1o .1948 .0898 .9991 .008 |
|
O1m .1925 .0725 .5038 .011 |
|
O2o .1272 .3605 .9556 .010 |
|
O2m .1315 .3642 .5445 .008 |
|
O3o .9298 .1848 .0595 .008 |
|
O3m .9091 .1844 .4495 .005 |
|
O4 .0188 .1657 .7642 .012 |
|
O5 .2916 .9108 .7390 .009 |
|
|
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|
| |
|
Muscovite-3T |
| |
Amisano-Canesi A, Chiari G, Ferraris G, Ivaldi G, Soboleva S V |
| |
European Journal of Mineralogy 6 (1994) 489-496 |
|
Muscovite- and phengite-3T: crystal structure and conditions of formation |
|
Locality: Kazakhstan |
|
_database_code_amcsd 0006546 |
|
5.212 5.212 29.804 90 90 120 P3_112 |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
K .1285 .2570 1/6 .93 .0266 .0269 .0273 .0257 .0137 .0002 0 |
|
Na .1285 .2570 1/6 .03 .0266 .0269 .0273 .0257 .0137 .0002 0 |
|
AlM2 .7966 .8983 0 .0069 .009 .0058 .0069 .0045 0 -.0001 |
|
AlM3 .4570 .2285 0 .50 .0057 .006 .0058 .0049 .0032 .0018 .0009 |
|
FeM3 .4570 .2285 0 .25 .0057 .006 .0058 .0049 .0032 .0018 .0009 |
|
MgM3 .4570 .2285 0 .21 .0057 .006 .0058 .0049 .0032 .0018 .0009 |
|
TiM3 .4570 .2285 0 .04 .0057 .006 .0058 .0049 .0032 .0018 .0009 |
|
SiT1 .7861 .5813 .09046 .828 .0089 .0089 .0093 .0087 .0047 .0002 .0003 |
|
AlT1 .7861 .5813 .09046 .172 .0089 .0089 .0093 .0087 .0047 .0002 .0003 |
|
SiT2 .4689 .9219 .09055 .822 .0087 .0086 .0086 .0090 .0042 .0002 .0000 |
|
AlT2 .4689 .9219 .09055 .178 .0087 .0086 .0086 .0090 .0042 .0002 .0000 |
|
O1 .7491 .5683 .0359 .014 .011 .015 .014 .005 .000 .002 |
|
O2 .5042 .9422 .0359 .014 .016 .014 .011 .008 -.001 -.0006 |
|
O3 .6624 .7857 .11309 .017 .020 .018 .017 .013 -.001 .000 |
|
O4 .1280 .7084 .10697 .019 .016 .018 .016 .004 .001 .003 |
|
O5 .5920 .252 .1126 .018 .019 .017 .018 .010 .000 .000 |
|
O6 .1259 .1912 .03462 .016 .017 .017 .017 .010 .000 -.001 |
|
H .014 .291 .042 .03 |
|
|
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|
| |
|
Muscovite-3T |
| |
Amisano-Canesi A, Chiari G, Ferraris G, Ivaldi G, Soboleva S V |
| |
European Journal of Mineralogy 6 (1994) 489-496 |
|
Muscovite- and phengite-3T: crystal structure and conditions of formation |
|
Locality: Dora-Maira |
|
_database_code_amcsd 0006547 |
|
5.212 5.212 29.804 90 90 120 P3_112 |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
K .1277 .2554 1/6 .92 .0103 .0304 .0293 .0318 .0147 -.0005 0 |
|
Na .1277 .2554 1/6 .01 .0103 .0304 .0293 .0318 .0147 -.0005 0 |
|
AlM2 .7969 .8985 0 .0132 .0069 .0129 .0066 .0066 0 .0002 |
|
MgM2 .7969 .8985 0 .60 .0132 .0069 .0129 .0066 .0066 0 .0002 |
|
TiM3 .4556 .2278 0 .01 .0121 .0117 .0118 .0130 .0058 0 .0007 |
|
AlM3 .4556 .2278 0 .41 .0121 .0117 .0118 .0130 .0058 0 .0007 |
|
TiM3 .4556 .2278 0 .01 .0121 .0117 .0118 .0130 .0058 0 .0007 |
|
AlT1 .7862 .5812 .09029 .115 .0109 .0115 .0105 .0116 .0061 .0000 .0005 |
|
SiT1 .7862 .5812 .09029 .885 .0109 .0115 .0105 .0116 .0061 .0000 .0005 |
|
AlT2 .4678 .9209 .09024 .115 .0105 .0099 .0088 .0122 .0041 -.0003 -.0001 |
|
SiT2 .4678 .9209 .09024 .885 .0105 .0099 .0088 .0122 .0041 -.0003 -.0001 |
|
O1 .7558 .5683 .03612 .017 .018 .020 .0155 .01 .0000 .0015 |
|
O2 .4998 .9374 .03620 .0160 .018 .016 .0156 .0093 -.0003 .0005 |
|
O3 .6519 .7750 .11282 .0182 .021 .018 .0186 .0120 -.0009 .0005 |
|
O4 .1264 .7179 .10738 .0193 .017 .019 .019 .007 .001 .0012 |
|
O5 .6019 .2510 .11251 .021 .025 .017 .019 .010 -.0006 -.0014 |
|
O6 .1236 .1939 .03511 .0193 .024 .020 .0184 .014 -.0003 -.0017 |
|
H .102 .359 .030 .05 |
|
|
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|
| |
|
Palygorskite |
|
Chiari G, Giustetto R, Ricchiardi G |
| |
European Journal of Mineralogy 15 (2003) 21-33 |
|
Crystal structure refinements of palygorskite and Maya Blue from molecular |
|
modeling and powder synchrotron diffraction |
|
Sample: MP |
|
_database_code_amcsd 0006953 |
|
13.304 17.876 5.251 90 107.01 90 C2/m |
|
atom x y z |
|
Si1 .185 .0817 .069 |
|
Si2 .209 .1673 .587 |
|
Mg2 0 .086 .5 |
|
Mg3 0 .207 0 |
|
OH .092 0 .52 |
|
O1 .069 .099 .117 |
|
O2 .092 .174 .640 |
|
Wat1 .078 .312 -.04 |
|
O3 .225 0 .006 |
|
O4 .25 .25 .5 |
|
O5 .238 .106 .383 |
|
O6 .247 .126 .882 |
|
WatZ1 0 .349 .5 |
|
WatZ2 0 .421 0 |
|
|
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View JMOL 3-D Structure
|
| |
|
Palygorskite |
|
Chiari G, Giustetto R, Ricchiardi G |
| |
European Journal of Mineralogy 15 (2003) 21-33 |
|
Crystal structure refinements of palygorskite and Maya Blue from molecular |
|
modeling and powder synchrotron diffraction |
|
Sample: OP |
|
_database_code_amcsd 0006954 |
|
12.762 17.882 5.249 90 90 90 Pbmn |
|
atom x y z |
|
Si1 .240 .0848 .809 |
|
Si2 .2059 .1667 .326 |
|
Mg2 0 .084 .5 |
|
Mg3 0 .148 0 |
|
OH .076 0 .288 |
|
O1 .113 .091 .780 |
|
O2 .079 .164 .321 |
|
Wat1 .086 .238 .856 |
|
O3 .275 0 .852 |
|
O4 .25 .25 .378 |
|
O5 .268 .118 .533 |
|
O6 .219 .140 .041 |
|
WatZ1 0 .406 .5 |
|
WatZ2 0 .4278 0 |
|
|
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|
| |
|
Maya Blue |
| |
Chiari G, Giustetto R, Ricchiardi G |
| |
European Journal of Mineralogy 15 (2003) 21-33 |
|
Crystal structure refinements of palygorskite and Maya Blue from molecular |
|
modeling and powder synchrotron diffraction |
|
Sample: Mp+indigo |
|
_database_code_amcsd 0006955 |
|
13.380 17.885 5.250 90 106.81 90 C2/m |
|
atom x y z occ |
|
Si1 .213 .099 .076 |
|
Si2 .215 .1733 .633 |
|
Mg2 0 .086 .5 |
|
Mg3 0 .156 0 |
|
OH .085 0 .44 |
|
O1 .091 .080 -.082 |
|
O2 .098 .168 .679 |
|
Wat1 .077 .248 .055 |
|
O3 .163 0 .00 |
|
O4 .25 .25 .5 |
|
O5 .223 .117 .391 |
|
O6 .288 .135 .908 |
|
WatZ1 0 .348 .5 .74 |
|
WatZ2 0 .395 0 .74 |
|
C1 0 .5 .3634 .09 |
|
C2 0 .5776 .2015 .044 |
|
C3 0 .5465 .0625 .09 |
|
C4 0 .5835 .3017 .09 |
|
C5 0 .5404 .5233 .09 |
|
N1 0 .4394 .2018 .044 |
|
Oin 0 .6444 .2633 .044 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Maya Blue |
| |
Chiari G, Giustetto R, Ricchiardi G |
| |
European Journal of Mineralogy 15 (2003) 21-33 |
|
Crystal structure refinements of palygorskite and Maya Blue from molecular |
|
modeling and powder synchrotron diffraction |
|
Sample: Op+indigo |
|
_database_code_amcsd 0006956 |
|
12.720 17.886 5.254 90 90 90 Pbmn |
|
atom x y z occ |
|
Si1 .221 .0824 .787 |
|
Si2 .205 .1657 .326 |
|
Mg2 0 .093 .5 |
|
Mg3 0 .170 0 |
|
OH .029 0 .278 |
|
O1 .094 .092 .807 |
|
O2 .076 .156 .334 |
|
Wat1 .110 .238 .780 |
|
O3 .204 0 .919 |
|
O4 .25 .25 .232 |
|
O5 .274 .111 .516 |
|
O6 .219 .129 .054 |
|
WatZ1 0 .369 .5 .65 |
|
WatZ2 0 .5 0 .65 |
|
C1 0 .5 .3633 .11 |
|
C2 0 .5747 .1905 .056 |
|
C3 0 .5437 .0631 .11 |
|
C4 0 .5806 .3027 .11 |
|
C5 0 .5376 .5245 .11 |
|
N1 0 .4366 .2015 .056 |
|
Oin 0 .6414 .2631 .056 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Maya Blue |
| |
Chiari G, Giustetto R, Ricchiardi G |
| |
European Journal of Mineralogy 15 (2003) 21-33 |
|
Crystal structure refinements of palygorskite and Maya Blue from molecular |
|
modeling and powder synchrotron diffraction |
|
Sample: MP (3 cells+indigo) |
|
_database_code_amcsd 0006957 |
|
13.410 17.891 15.740 90 107.06 90 C2/m |
|
atom x y z occ |
|
Si1 .714 .413 .325 |
|
Si1' .272 .413 .013 |
|
Si1'' .714 .413 .659 |
|
Si2 .705 1/3 .494 |
|
Si2' .273 1/3 .844 |
|
Si2'' .705 1/3 .827 |
|
Mg2 .5 .416 .5 |
|
Mg2' .5 .416 5/6 |
|
Mg3 .5 .34 0 |
|
Mg3' .5 .34 2/3 |
|
OH .424 .5 .539 |
|
OH' .571 .5 .805 |
|
OH'' .424 .5 .873 |
|
O1 .587 .41 .287 |
|
O1' .399 .41 .05 |
|
O1'' .587 .41 .621 |
|
O2 .58 .347 .467 |
|
O2' .398 .347 .871 |
|
O2'' .58 .347 .8 |
|
Wat1 .584 .245 .648 |
|
Wat1' .383 .245 .686 |
|
Wat1'' .584 .245 .982 |
|
O3 .243 .5 .004 |
|
O3' .751 .5 .671 |
|
O3'' .243 .5 .671 |
|
O4 .25 .75 .5 |
|
O4' .25 .75 5/6 |
|
O4'' .25 .75 5/6 |
|
O5 .742 .372 .418 |
|
O5' .239 .372 .92 |
|
O5'' .742 .372 .751 |
|
O6 .754 .368 .589 |
|
O6' .228 .368 .749 |
|
O6'' .754 .368 .922 |
|
WatZ1 .5 .155 .5 .73 |
|
WatZ1' .5 .155 5/6 .73 |
|
WatZ2 .5 .084 0 .73 |
|
WatZ2' .5 .084 2/3 .73 |
|
C1 .0017 .5 .4549 .27 |
|
C2 .0036 .5747 .4013 .135 |
|
C3 .0068 .5436 .314 .27 |
|
C4 .0097 .5806 .2349 .27 |
|
C5 .0124 .5376 .1616 .27 |
|
N1 .0036 .4367 .4014 .135 |
|
Oin .0029 .6413 .4218 .135 |
|
|
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View JMOL 3-D Structure
|
| |
|
Maya Blue |
| |
Chiari G, Giustetto R, Ricchiardi G |
| |
European Journal of Mineralogy 15 (2003) 21-33 |
|
Crystal structure refinements of palygorskite and Maya Blue from molecular |
|
modeling and powder synchrotron diffraction |
|
Sample: OP (3 cells+indigo) |
|
_database_code_amcsd 0006958 |
|
12.709 17.896 15.775 90 90 90 Pbmn |
|
atom x y z occ |
|
Si1 .223 .915 .601 |
|
Si1' .723 .585 .733 |
|
Si1'' .223 .915 .934 |
|
Si2 .218 .835 .437 |
|
Si2' .718 .665 .896 |
|
Si2'' .218 .835 .771 |
|
Mg2 0 .919 .5 |
|
Mg2' 0 .919 5/6 |
|
Mg3 0 .842 0 |
|
Mg3' 0 .842 2/3 |
|
OH .926 0 .218 |
|
OH' .926 0 .552 |
|
OH'' .926 0 .886 |
|
O1 .095 .912 .595 |
|
O1' .595 .588 .739 |
|
O1'' .095 .912 .928 |
|
O2 .092 .849 .441 |
|
O2' .592 .651 .892 |
|
O2'' .092 .849 .775 |
|
Wat1 .399 .752 .29 |
|
Wat1' .399 .752 .625 |
|
Wat1'' .399 .752 .956 |
|
O3 .75 0 .392 |
|
O3' .75 0 0 |
|
O3'' .25 .5 .941 |
|
O4 .25 .75 .439 |
|
O4' .75 .75 .894 |
|
O4'' .25 .75 .773 |
|
O5 .265 .875 .519 |
|
O5' .765 .626 .815 |
|
O5'' .265 .875 .852 |
|
O6 .254 .87 .35 |
|
O6' .754 .63 .984 |
|
O6'' .254 .87 .683 |
|
WatZ1 .5 .8703 .5 .66 |
|
WatZ1' .5 .8703 5/6 .66 |
|
WatZ2 .5 .9435 0 .66 |
|
WatZ2' .5 .9435 2/3 .66 |
|
C1 .004 .5 .4546 .34 |
|
C2 .0088 .5747 .4009 .17 |
|
C3 .0165 .5436 .3131 .34 |
|
C4 .0235 .5806 .2336 .34 |
|
C5 .03 .5375 .16 .34 |
|
N1 .0087 .4367 .401 .17 |
|
Oin .0069 .6413 .4214 .17 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Palygorskite |
|
Guistetto R, Chiari G |
| |
European Journal of Mineralogy 16 (2004) 521-532 |
|
Crystal structure refinement of palygorskite from neutron powder diffraction |
|
Locality: Lorenzo Pech mine, near Ticul, on the way to Chapab, Chiapas, Mexico |
|
Note: Occupancies created to match reported formula |
|
_database_code_amcsd 0007074 |
|
13.337 17.879 5.264 90 105.27 90 C2/m |
|
atom x y z occ Uiso |
|
MgM2 0 .101 .5 .54 .21 |
|
AlM2 0 .101 .5 .39 .21 |
|
FeM2 0 .101 .5 .06 .21 |
|
KM2 0 .101 .5 .01 .21 |
|
MgM3 0 .201 0 .54 .21 |
|
AlM3 0 .201 0 .39 .21 |
|
FeM3 0 .201 0 .06 .21 |
|
KM3 0 .201 0 .01 .21 |
|
SiT1 .196 .0889 .155 .99 .38 |
|
AlT1 .196 .0889 .155 .01 .38 |
|
SiT2 .210 .1772 .643 .99 .38 |
|
AlT2 .210 .1772 .643 .01 .38 |
|
OH .083 0 .59 .088 |
|
O1 .084 .113 .198 .088 |
|
O2 .094 .189 .691 .088 |
|
Wat1 .089 .299 .055 .088 |
|
O3 .222 0 .123 .088 |
|
O4 .25 .25 .5 .088 |
|
O5 .237 .107 .471 .088 |
|
O6 .239 .137 .935 .088 |
|
OZW1 0 .291 .5 .5 .026 |
|
DZW1' .98 .330 .363 .13 .026 |
|
DZW1" .051 .318 .47 .37 .026 |
|
OZW2 .963 .417 .223 .5 .026 |
|
DZW2' .082 .458 .82 .13 .026 |
|
DZW2' .028 .439 .19 .13 .026 |
|
DZW2" .055 .369 .69 .37 .026 |
|
DZW2" .947 .453 .321 .37 .026 |
|
OZW3 .134 .5 .150 .026 |
|
DZW3' .181 .455 .17 .26 .026 |
|
DZW3" .180 .5 .081 .74 .026 |
|
DZW3" .091 .458 .078 .37 .026 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Palygorskite |
|
Guistetto R, Chiari G |
| |
European Journal of Mineralogy 16 (2004) 521-532 |
|
Crystal structure refinement of palygorskite from neutron powder diffraction |
|
Locality: Lorenzo Pech mine, near Ticul, on the way to Chapab, Chiapas, Mexico |
|
Note: Occupancies created to match reported formula |
|
_database_code_amcsd 0007075 |
|
12.672 17.875 5.236 90 90 90 Pbmn |
|
atom x y z occ Uiso |
|
MgM2 0 .0868 .5 .54 .61 |
|
AlM2 0 .0868 .5 .39 .61 |
|
FeM2 0 .0868 .5 .06 .61 |
|
KM2 0 .0868 .5 .01 .61 |
|
MgM3 0 .177 0 .54 .61 |
|
AlM3 0 .177 0 .39 .61 |
|
FeM3 0 .177 0 .06 .61 |
|
KM3 0 .177 0 .01 .61 |
|
SiT1 .236 .0861 .780 .99 .057 |
|
AlT1 .236 .0861 .780 .01 .057 |
|
SiT2 .210 .1663 .312 .99 .057 |
|
AlT2 .210 .1663 .312 .01 .057 |
|
OH .060 0 .277 .042 |
|
O1 .109 .104 .785 .042 |
|
O2 .082 .1715 .341 .042 |
|
Wat1 .079 .272 .878 .042 |
|
O3 .275 0 .827 .042 |
|
O4 .25 .25 .229 .042 |
|
O5 .284 .1372 .548 .042 |
|
O6 .214 .1056 .079 .042 |
|
OZW2 .064 .365 .216 .5 .008 |
|
DZW2' .081 .411 .26 .33 .008 |
|
DZW2' .915 .378 .98 .33 .008 |
|
DZW2" .140 .352 .26 .17 .008 |
|
DZW2" .959 .319 .85 .17 .008 |
|
OZW3 .148 .5 .333 .008 |
|
DZW3' .198 .4600 .258 .66 .008 |
|
DZW3" .185 .5 .492 .35 .008 |
|
DZW3" .208 .5 .21 .35 .008 |
|
OZW4 0 .487 0 .5 .008 |
|
DZW4' .043 .489 .122 .25 .008 |
|
DZW4' .013 .444 .07 .25 .008 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Maya Blue |
| |
Giustetto R, Levy D, Chiari G |
| |
European Journal of Mineralogy 18 (2006) 629-640 |
|
Crystal structure refinement of Maya Blue pigment prepared with deuterated |
|
indigo, using neutron powder diffraction |
|
Locality: starting palygorskite from Chapas, Mexico |
|
_database_code_amcsd 0007166 |
|
13.338 17.795 5.265 90 105.46 90 C2/m |
|
atom x y z occ Uiso |
|
Mg2 0 .0880 .5 .56 .12 |
|
Al2 0 .0880 .5 .41 .12 |
|
Fe2 0 .0880 .5 .03 .12 |
|
Mg3 0 .191 0 .56 .12 |
|
Al3 0 .191 0 .41 .12 |
|
Fe3 0 .191 0 .03 .12 |
|
Si1 .189 .0902 .132 .40 |
|
Si2 .206 .1768 .640 .40 |
|
O1 .069 .091 .149 .076 |
|
O2 .085 .185 .657 .076 |
|
OH .109 0 .64 .076 |
|
Ow1 .081 .292 -.016 .076 |
|
DWH1 .12 .320 .13 .21 .018 |
|
O3 .215 0 .110 .076 |
|
O4 .25 .25 .5 .076 |
|
O5 .231 .1116 .446 .076 |
|
O6 .244 .145 .948 .076 |
|
OZW1 0 .298 .5 .40 .018 |
|
DZW1' -.02 .339 .364 .18 .018 |
|
DZW1^ -.037 .272 .35 .37 .018 |
|
OZW2 -.039 .425 .215 .40 .018 |
|
DZW2' .100 .44 .88 .08 .018 |
|
DZW2'' .022 .448 .18 .08 .018 |
|
DZW2^ .062 .385 .69 .18 .018 |
|
DZW2^^ -.06 .418 .038 .18 .018 |
|
DZW2* .09 .399 .73 .15 .018 |
|
DZW2** .06 .41 .95 .15 .018 |
|
OZW3 .142 .5 .171 .80 .018 |
|
DZW3' .173 .455 .15 .23 .018 |
|
DZW3^ .185 .5 .08 .57 .018 |
|
DZW3^^ .088 .483 .06 .29 .018 |
|
C1 -.005 .5 .3593 .06 .048 |
|
C2 -.010 .424 .192 .03 .048 |
|
C3 -.019 .456 -.080 .06 .048 |
|
C4 -.03 .418 -.326 .06 .048 |
|
C5 -.03 .462 -.555 .06 .048 |
|
N1 -.010 .565 .193 .03 .048 |
|
Oin -.008 .356 .256 .03 .048 |
|
H1 -.008 .618 .243 .03 .048 |
|
D4 -.03 .361 -.327 .06 .048 |
|
D5 -.04 .433 -.725 .06 .048 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Maya Blue |
| |
Giustetto R, Levy D, Chiari G |
| |
European Journal of Mineralogy 18 (2006) 629-640 |
|
Crystal structure refinement of Maya Blue pigment prepared with deuterated |
|
indigo, using neutron powder diffraction |
|
Locality: starting palygorskite from Chapas, Mexico |
|
_database_code_amcsd 0007167 |
|
12.636 17.868 5.223 90 90 90 Pbmn |
|
atom x y z occ Uiso |
|
Mg2 0 .0882 .5 .56 .53 |
|
Al2 0 .0882 .5 .41 .53 |
|
Fe2 0 .0882 .5 .03 .53 |
|
Mg3 0 .176 0 .56 .53 |
|
Al3 0 .176 0 .41 .53 |
|
Fe3 0 .176 0 .03 .53 |
|
Si1 .232 .0887 .803 .019 |
|
Si2 .2041 .1688 .324 .019 |
|
O1 .105 .1009 .759 .029 |
|
O2 .077 .1822 .361 .029 |
|
OH .040 0 .269 .029 |
|
Ow1 .093 .256 .800 .029 |
|
DWH1 .176 .233 .771 .34 .029 |
|
DWH1' .107 .299 .851 .20 .029 |
|
DWH1'' .057 .260 .620 .22 .029 |
|
O3 .262 0 .805 .029 |
|
O4 .25 .25 .239 .029 |
|
O5 .275 .1355 .556 .029 |
|
O6 .203 .1071 .098 .029 |
|
OZW2 .045 .368 .226 .24 .018 |
|
DZW2' .072 .416 .26 .07 .018 |
|
DZW2'' -.061 .382 .95 .07 .018 |
|
DZW2^ .109 .378 .33 .03 .018 |
|
DZW2^^ -.014 .323 .75 .03 .018 |
|
DZW2* .03 .410 .29 .14 .018 |
|
DZW2** .014 .335 .77 .14 .018 |
|
OZW3a .164 .5 .26 .36 .018 |
|
OZW3b .155 .5 .36 .33 .018 |
|
DZW3' .212 .456 .23 .34 .018 |
|
DZW3^ .21 .5 .44 .02 .018 |
|
DZW3^^ .19 .5 .15 .02 .018 |
|
DZW3* .181 .453 .44 .33 .018 |
|
OZW4a 0 .494 0 .19 .018 |
|
OZW4b -.010 .5 .07 .19 .018 |
|
DZW4' .060 .499 .102 .19 .018 |
|
DZW4'' .009 .448 .06 .19 .018 |
|
C1 .004 .5 .3611 .10 .048 |
|
C2 .009 .424 .197 .05 .048 |
|
C3 .017 .456 -.072 .10 .048 |
|
C4 .03 .418 -.315 .10 .048 |
|
C5 .03 .462 -.541 .10 .048 |
|
N1 .009 .564 .197 .05 .048 |
|
Oin .007 .357 .259 .05 .048 |
|
H1 .008 .618 .247 .05 .048 |
|
D4 .03 .362 -.316 .10 .048 |
|
D5 .04 .433 -.709 .10 .048 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Weilite |
|
Ferraris G, Chiari G |
 |
Acta Crystallographica B26 (1970) 403-409 |
|
The crystal structure of CaHAsO4 (weilite) |
|
Locality: synthetic |
|
_database_code_amcsd 0009369 |
|
7.0591 6.8906 7.2006 97.43 103.55 87.75 P-1 |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ca1 .3024 .4323 .2796 .004109 .006989 .002647 .000981 -.002197 .001517 |
|
Ca2 .1724 .8339 .6606 .004911 .003588 .003637 -.000997 -.002759 .001838 |
|
As1 .2048 .3776 .7243 .001333 .001799 .001228 -.000501 -.001201 .000648 |
|
As2 .2978 .9414 .2087 .003079 .004118 .001699 .000421 -.001699 .001201 |
|
O2 .3565 .4976 .6274 .008282 .005248 .001917 -.004212 -.001678 .002792 |
|
O3 .1361 .1656 .5893 .007273 .004552 .003575 -.003413 -.002098 -.000105 |
|
O4 .0235 .5384 .7410 .003875 .005570 .006010 .001866 -.001049 .000053 |
|
O5 .3366 .8260 .0003 .002442 .006908 .005492 .000000 -.002989 -.001001 |
|
O6 .4650 .1132 .3036 .5 .007698 .009800 .002280 -.003786 -.001416 -.000895 |
|
OH6 .4650 .1132 .3036 .5 .007698 .009800 .002280 -.003786 -.001416 -.000895 |
|
O7 .0819 .0651 .1601 .5 .004141 .009586 .007098 .002453 -.001311 .004214 |
|
OH7 .0819 .0651 .1601 .5 .004141 .009586 .007098 .002453 -.001311 .004214 |
|
O8 .2878 .7757 .3537 .012635 .004606 .004715 .003466 .000000 .004003 |
|
OH1 .3219 .3363 .9531 .008388 .004713 .003938 .000587 .001049 .002581 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Bytownite |
|
Facchinelli A, Bruno E, Chiari G |
|
Acta Crystallographica B35 (1979) 34-42 |
|
The structure of bytownite quenched from 1723 K |
|
Locality: satellite dyke, Traversella stock, Sesia Lanzo zone, Western Alps, Italy |
|
Sample: non-split model |
|
Note: T and O anisoB's from ICSD |
|
_database_code_amcsd 0009655 |
|
8.183 12.883 14.186 93.38 115.87 90.82 I-1 |
|
atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ca000 .2670 .9856 .0843 .43 3.64 .0066 .0105 .0040 -.0028 .0019 -.0042 |
|
Na000 .2670 .9856 .0843 .07 3.64 .0066 .0105 .0040 -.0028 .0019 -.0042 |
|
Ca0i0 .7753 .5352 .5443 .43 1.03 .0042 .0021 .0012 .0008 .0004 -.0001 |
|
Na0i0 .7753 .5352 .5443 .07 1.03 .0042 .0021 .0012 .0008 .0004 -.0001 |
|
Caz00 .2709 .0302 .5453 .43 1.17 .0047 .0023 .0016 .0012 .0008 -.0003 |
|
Naz00 .2709 .0302 .5453 .07 1.17 .0047 .0023 .0016 .0012 .0008 -.0003 |
|
Cazi0 .7632 .5048 .0720 .43 5.13 .0063 .0156 .0058 -.0016 .0022 -.0074 |
|
Nazi0 .7632 .5048 .0720 .07 5.13 .0063 .0156 .0058 -.0016 .0022 -.0074 |
|
AlT10000 .0073 .1597 .1050 .21 .0040 .0016 .0009 -.0006 .0007 .0001 |
|
SiT10000 .0073 .1597 .1050 .79 .0040 .0016 .0009 -.0006 .0007 .0001 |
|
AlT10z00 .0038 .1639 .6108 .82 .0043 .0012 .0006 -.0005 .0008 .0001 |
|
SiT10z00 .0038 .1639 .6108 .18 .0043 .0012 .0006 -.0005 .0008 .0001 |
|
AlT1m000 .0009 .8151 .1186 .7 .0036 .0014 .0004 .0004 .0005 .0001 |
|
SiT1m000 .0009 .8151 .1186 .3 .0036 .0014 .0004 .0004 .0005 .0001 |
|
AlT1mz00 .0031 .8169 .6126 .19 .0045 .0015 .0009 .0006 .0007 .0002 |
|
SiT1mz00 .0031 .8169 .6126 .81 .0045 .0015 .0009 .0006 .0007 .0002 |
|
AlT20000 .6870 .1117 .1590 .7 .0034 .0010 .0011 -.0001 .0004 .0001 |
|
SiT20000 .6870 .1117 .1590 .3 .0034 .0010 .0011 -.0001 .0004 .0001 |
|
AlT20z00 .6792 .1065 .6583 .16 .0038 .0011 .0014 .0000 .0006 .0001 |
|
SiT20z00 .6792 .1065 .6583 .84 .0038 .0011 .0014 .0000 .0006 .0001 |
|
AlT2m000 .6772 .8811 .1804 .18 .0038 .0011 .0014 .0002 .0007 .0002 |
|
SiT2m000 .6772 .8811 .1804 .82 .0038 .0011 .0014 .0002 .0007 .0002 |
|
AlT2mz00 .6828 .8759 .6777 .72 .0037 .0009 .0009 .0000 .0007 .0004 |
|
SiT2mz00 .6828 .8759 .6777 .28 .0037 .0009 .0009 .0000 .0007 .0004 |
|
OA1000 .0068 .1265 .9907 .0118 .0030 .0013 .0004 .0029 .0000 |
|
OA1z00 .0010 .1260 .4900 .0119 .0020 .0017 .0010 .0026 .0009 |
|
OA2000 .5765 .9901 .1395 .0042 .0012 .0016 .0000 .0002 .0005 |
|
OA2z00 .5747 .9909 .6384 .0054 .0015 .0020 .0000 .0013 .0005 |
|
OB0000 .8191 .1010 .0922 .0065 .0025 .0032 -.0009 .0028 .0000 |
|
OB0z00 .8018 .1022 .5935 .0077 .0019 .0036 -.0013 .0034 -.0007 |
|
OBm000 .8096 .8548 .1252 .0074 .0028 .0053 -.0003 .0037 -.0006 |
|
OBmz00 .8197 .8553 .6173 .0086 .0031 .0049 .0007 .0047 .0000 |
|
OC0000 .0125 .2820 .1374 .0090 .0020 .0021 -.0008 .0026 .0000 |
|
OC0z00 .0150 .2932 .6475 .0050 .0017 .0023 -.0014 .0007 -.0002 |
|
OCm000 .0095 .6814 .1078 .0060 .0027 .0020 .0008 .0009 -.0001 |
|
OCmz00 .0083 .6896 .6020 .0064 .0018 .0013 .0007 .0000 .0000 |
|
OD0000 .1939 .1065 .1877 .0061 .0025 .0018 .0006 .0002 .0006 |
|
OD0z00 .2008 .1040 .6913 .0065 .0021 .0019 .0002 -.0004 .0001 |
|
ODm000 .1942 .8676 .2175 .0052 .0022 .0032 .0004 -.0017 -.0005 |
|
ODmz00 .1872 .8625 .7117 .0107 .0032 .0027 .0008 -.0003 -.0004 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Bytownite |
|
Facchinelli A, Bruno E, Chiari G |
|
Acta Crystallographica B35 (1979) 34-42 |
|
The structure of bytownite quenched from 1723 K |
|
Locality: satellite dyke, Traversella stock, Sesia Lanzo zone, Western Alps, Italy |
|
Sample: BytQ, P-1 model |
|
_database_code_amcsd 0009656 |
|
8.183 12.883 14.186 93.38 115.87 90.82 P-1 |
|
atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ca000 .2665 .9858 .0842 .86 3.71 .0066 .0109 .0039 -.0026 .0019 -.0041 |
|
Na000 .2665 .9858 .0842 .14 3.71 .0066 .0109 .0039 -.0026 .0019 -.0041 |
|
Ca0i0 .7751 .5352 .5442 .86 1.10 .0047 .0023 .0012 .0009 .0004 -.0002 |
|
Na0i0 .7751 .5352 .5442 .14 1.10 .0047 .0023 .0012 .0009 .0004 -.0002 |
|
Caz00 .2715 .0306 .5455 .86 1.08 .0042 .0020 .0015 .0011 .0008 -.0002 |
|
Naz00 .2715 .0306 .5455 .14 1.08 .0042 .0020 .0015 .0011 .0008 -.0002 |
|
Cazi0 .7631 .5040 .0721 .86 5.05 .0066 .0148 .0060 -.0024 .0026 -.0073 |
|
Nazi0 .7631 .5040 .0721 .14 5.05 .0066 .0148 .0060 -.0024 .0026 -.0073 |
|
AlT10000 .0004 .1656 .1056 .33 1.13 |
|
SiT10000 .0004 .1656 .1056 .67 1.13 |
|
AlT100i0 .5124 .6548 .6044 .17 .25 |
|
SiT100i0 .5124 .6548 .6044 .83 .25 |
|
AlT10z00 .0137 .1602 .6118 .67 .48 |
|
SiT10z00 .0137 .1602 .6118 .33 .48 |
|
AlT10zi0 .4944 .6677 .1099 .42 |
|
AlT1m000 .9938 .8100 .1172 .81 .47 |
|
SiT1m000 .9938 .8100 .1172 .19 .47 |
|
AlT1m0i0 .5075 .3202 .6199 .65 .52 |
|
SiT1m0i0 .5075 .3202 .6199 .35 .52 |
|
AlT1mz00 .0096 .8206 .6130 .1 .51 |
|
SiT1mz00 .0096 .8206 .6130 .9 .51 |
|
AlT1mzi0 .4966 .3128 .1122 .33 .93 |
|
SiT1mzi0 .4966 .3128 .1122 .67 .93 |
|
AlT20000 .6926 .1102 .1567 .74 .53 |
|
SiT20000 .6926 .1102 .1567 .26 .53 |
|
AlT200i0 .1815 .6127 .6615 .75 .67 |
|
SiT200i0 .1815 .6127 .6615 .25 .67 |
|
AlT20z00 .6753 .1073 .6612 .38 .53 |
|
SiT20z00 .6753 .1073 .6612 .62 .53 |
|
AlT20zi0 .1834 .6059 .1547 .02 .03 |
|
SiT20zi0 .1834 .6059 .1547 .98 .03 |
|
AlT2m000 .6735 .8829 .1831 .26 .76 |
|
SiT2m000 .6735 .8829 .1831 .74 .76 |
|
AlT2m0i0 .1807 .3792 .6777 .11 .76 |
|
SiT2m0i0 .1807 .3792 .6777 .89 .76 |
|
AlT2mz00 .6883 .8734 .6757 .64 .58 |
|
SiT2mz00 .6883 .8734 .6757 .36 .58 |
|
AlT2mzi0 .1776 .3785 .1798 .8 .47 |
|
SiT2mzi0 .1776 .3785 .1798 .2 .47 |
|
OA1000 .0251 .1303 .9953 1.29 |
|
OA10i0 .4905 .6234 .4868 .87 |
|
OA1z00 .9854 .1263 .4872 1.02 |
|
OA1zi0 .5192 .6264 .9936 1.34 |
|
OA2000 .5682 .9926 .1430 .85 |
|
OA20i0 .0835 .4875 .6359 .69 |
|
OA2z00 .5753 .9870 .6326 1.00 |
|
OA2zi0 .0747 .4947 .1442 .88 |
|
OB0000 .8109 .1025 .0849 1.29 |
|
OB00i0 .3268 .5996 .5990 1.51 |
|
OB0z00 .8162 .0971 .6027 1.09 |
|
OB0zi0 .2896 .6071 .0852 1.01 |
|
OBm000 .8179 .8509 .1368 1.93 |
|
OBm0i0 .3026 .3579 .6147 1.33 |
|
OBmz00 .8100 .8552 .6070 1.22 |
|
OBmzi0 .3308 .3556 .1293 1.80 |
|
OC0000 .9992 .2876 .1334 1.26 |
|
OC00i0 .5243 .7777 .6411 .83 |
|
OC0z00 .0238 .2892 .6439 1.50 |
|
OC0zi0 .5083 .7964 .1507 .82 |
|
OCm000 .0042 .6772 .1113 1.29 |
|
OCm0i0 .5160 .1859 .6042 1.34 |
|
OCmz00 .0205 .6947 .5997 1.22 |
|
OCmzi0 .4975 .1854 .1041 .49 |
|
OD0000 .1846 .1092 .1925 1.19 |
|
OD00i0 .7023 .6047 .6831 .96 |
|
OD0z00 .2095 .1055 .6871 1.03 |
|
OD0zi0 .6909 .6016 .1959 1.36 |
|
ODm000 .2031 .8704 .2094 .71 |
|
ODm0i0 .6827 .3643 .7267 1.38 |
|
ODmz00 .1766 .8584 .7174 1.37 |
|
ODmzi0 .7000 .3664 .2056 1.89 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Svenekite |
| |
Chiari G, Ferraris G |
| |
Atti della Accademia delle Scienze di Torino, Classe di Scienze Fisiche, Matematiche e Naturali 105 (1971) 725-743 |
|
The crystal structure of calcium dihydrogen arsenate, Ca(H2AsO4)2 |
|
Locality: synthetic |
|
_database_code_amcsd 0018339 |
|
8.558 7.697 5.721 92.583 109.867 109.983 P-1 |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ca1 .08155 .18633 .31161 .00541 .00598 .00741 .00099 .00139 .00113 |
|
As1 .34162 .23977 -.01531 .00469 .00538 .00884 .00075 .00171 .00119 |
|
As2 .18696 .76630 .33088 .00478 .00528 .00946 .00094 .00165 .00086 |
|
O1 .1743 .0612 .0029 .00469 .00652 .00982 .00066 .00133 .00139 |
|
OH2 .3781 .4013 .2355 .00969 .00978 .01286 .00198 .00368 .00086 |
|
OH3 .5319 .2080 .0759 .00568 .01112 .00625 .00170 .00025 -.00033 |
|
O4 .3097 .3241 -.2816 .00672 .00820 .00893 .00141 .00120 .00225 |
|
OH5 .0473 .6716 .0331 .00757 .00420 .00866 .00075 -.00006 .00099 |
|
O6 .1252 .9062 .4767 .00902 .00751 .01054 .00259 .00323 .00113 |
|
OH7 .1713 .5671 .4679 .00798 .00761 .01357 .00141 .00177 .00299 |
|
O8 .3965 .8607 .3366 .00491 .00820 .01402 .00004 .00165 -.00033 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Fluckite |
|
Catti M, Chiari G, Ferraris G |
| |
Bulletin de Mineralogie 103 (1980) 129-134 |
|
Fluckite, CaMn(HAsO4)2*2H2O, a structure related |
|
by pseudo-polytypism to krautite MnHAsO4*H2O |
|
Locality: Sainte Marie-aux-Mines, Alsace, France |
|
_database_code_amcsd 0012068 |
|
8.459 7.613 6.968 82.21 98.25 95.86 P-1 |
|
atom x y z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ca .1711 .1025 .8733 .0099 .0116 .0127 -.0022 .0035 .0007 |
|
Mn .5764 .1525 .3386 .0133 .0139 .0152 .0006 .0029 .0010 |
|
As1 .18007 .13538 .36460 .0104 .0097 .0097 .0018 .0012 .0019 |
|
As2 .57539 .22993 .83841 .0104 .0074 .0108 .0000 .0006 .0023 |
|
Oh1 .0563 .2882 .4134 .020 .018 .047 .000 .013 -.005 |
|
O2 .0867 .0334 .1801 .016 .022 .012 -.009 .001 -.002 |
|
O3 .2048 -.0012 .5742 .013 .018 .012 .002 .003 .006 |
|
O4 .3436 .2623 .3049 .015 .014 .024 -.002 .005 .005 |
|
O5 .3977 .3030 .8462 .013 .011 .024 .004 .008 .003 |
|
O6 .6516 .1284 .0558 .020 .018 .011 .006 -.002 .001 |
|
O7 .5710 .0998 .6623 .018 .010 .014 -.001 .006 .001 |
|
Oh8 .7122 .4063 .7750 .014 .011 .042 -.001 .008 .001 |
|
Ow1 .0502 .3720 .8579 .022 .021 .057 .007 .018 .011 |
|
Ow2 .7084 .4091 .3621 .029 .023 .018 .001 .004 .004 |
|
HOh1 -.023 .247 .424 5 |
|
HOh8 .670 .481 .780 2 |
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Hw11 .066 .433 .760 12 |
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Hw12 -.021 .409 .879 5 |
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Hw21 .728 .418 .461 0 |
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Hw22 .667 .489 .299 6 |
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Ferrarisite |
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Catti M, Chiari G, Ferraris G |
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Bulletin de Mineralogie 103 (1980) 541-546 |
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The structure of ferrarisite, Ca5(HAsO4)2(AsO4)2*9H2O: |
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disorder, hydrogen bonding, and polymorphism with guerinite |
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Locality: Sainte Marie-aux-Mines, Alsace, France |
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_database_code_amcsd 0012071 |
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8.294 6.722 11.198 106.16 92.94 99.20 P-1 |
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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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Ca1 .68248 .61888 .92486 .0109 .0112 .0190 .0026 .0032 .0052 |
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Ca2 .14429 .80632 .92317 .0121 .0112 .0150 .0017 .0033 .0044 |
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Ca3 0 0 .5 .0211 .0292 .0130 .0049 .0042 .0059 |
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As1 .52429 .05829 .84251 .0099 .0099 .0137 .0018 .0021 .0047 |
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As2 .00723 .26663 .83694 .010 .0095 .0119 .0017 .0032 .0042 |
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O1 .4977 .2986 .9207 .0138 .0093 .0253 .0050 .0070 .0055 |
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O2 .6562 -.0360 .9197 .0152 .0133 .0203 .0048 -.0019 .0085 |
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O3 .3459 -.1116 .7934 .0115 .0160 .0182 -.0008 .0013 .0041 |
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Oh4 .5964 .0666 .7006 .0145 .0354 .0169 .0010 .0033 .0105 |
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O5 .1501 .4493 .8080 .0198 .0133 .0218 -.0002 .0083 .0061 |
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O6 .0847 .1522 .9389 .0127 .0121 .0153 .0060 .0002 .0064 |
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O7 -.1465 .3721 .9066 .0143 .0154 .020 .0080 .0066 .0063 |
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O8 -.0725 .0764 .7029 .0212 .0172 .0119 .0004 .0026 .0023 |
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Ow1 .4747 .5309 .7443 .0226 .0190 .0293 .0024 .0014 .0087 |
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Ow2 .8929 .7139 .7724 .0278 .0155 .0237 .0044 .0013 .0082 |
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Ow3 .1105 .3627 .5552 .064 .046 .033 -.017 .001 .014 |
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Ow4 .2554 -.0531 .5718 .041 .132 .032 .043 .004 .028 |
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Wat5 .6911 .4288 .5697 .5 .057 .019 .03 .002 .03 .006 |
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HOh4 .69 .081 .712 .038 |
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Hw1 .381 .471 .777 .038 |
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Hw21 .901 .843 .747 .038 |
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Hw22 .876 .596 .706 .038 |
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Hw31 .212 .447 .514 .038 |
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Hw32 .133 .429 .647 .038 |
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Hw4 .253 -.068 .657 .038 |
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Wagnerite |
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Amisano Canesi A, Chiari G |
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European Crystallographic Meeting 14 (1992) 189-189 |
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Refinement of very-high-pressure wagnerite, Mg2(PO4)F |
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_database_code_amcsd 0012516 |
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9.650 12.731 11.961 90 108.22 90 P2_1/c |
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atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Mg1 .5514 .0710 .9137 .0051 .0069 .0067 .0009 -.0000 .0001 |
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Mg2 .4665 .0694 .5998 .0078 .0070 .0064 -.0010 .0028 .0001 |
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Mg3 .0452 .1816 .9200 .0052 .0075 .0070 -.0003 .0013 -.0003 |
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Mg4 .9659 .1773 .6078 .0052 .0073 .0065 .0004 .0016 -.0001 |
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Mg5 .1911 .0190 .1902 .0054 .0090 .0053 -.0021 .0013 -.0011 |
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Mg6 .7887 .0028 .3068 .0050 .0064 .0052 -.0018 .0017 .0013 |
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Mg7 .3059 .2313 .3136 .0063 .0085 .0079 .0001 .0019 -.0002 |
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Mg8 .7071 .2465 .1941 .0063 .0172 .0073 -.0007 .0023 .0003 |
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P1 .1156 .0784 .4256 .0042 .0028 .0034 -.0007 .0007 -.0003 |
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P2 .8797 .0733 .0760 .0037 .0060 .0041 .0015 .0015 -.0006 |
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P3 .3822 .1773 .0749 .0040 .0058 .0047 .0009 .0015 -.0001 |
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P4 .6208 .1798 .4234 .0031 .0051 .0044 -.0014 .0007 .0006 |
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O1 .1748 .1119 .3260 .011 .012 .008 -.001 .003 -.001 |
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O2 .7972 .0935 .1637 .011 .009 .010 -.001 .004 .001 |
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O3 .3150 .1432 .1711 .006 .007 .005 -.004 .003 -.001 |
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O4 .6925 .1512 .3294 .006 .005 .006 .002 .003 .000 |
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O5 .2427 .0490 .5348 .008 .016 .006 -.001 .002 .001 |
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O6 .7684 .0555 .9510 .007 .010 .006 -.003 .001 .002 |
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O7 .2617 .2051 .9597 .004 .006 .007 -.0004 .001 .003 |
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O8 .7397 .2058 .5398 .003 .005 .003 .002 -.002 .001 |
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O9 .9838 .0161 .6211 .007 .003 .005 -.001 .001 -.001 |
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O10 .0249 .0250 .8836 .004 .007 .006 -.002 .002 .001 |
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O11 .4861 .2293 .6177 .007 .011 .009 .003 .002 -.000 |
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O12 .5173 .2243 .8811 .006 .008 .009 -.002 .002 .002 |
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O13 .4706 .0825 .0497 .008 .004 .009 .002 .005 -.000 |
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O14 .5204 .0875 .4396 .007 .006 .007 -.004 .003 -.004 |
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O15 .0256 .1641 .4569 .009 .012 .007 -.001 .003 .001 |
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O16 .9840 .1610 .0692 .007 .009 .007 .002 .002 .003 |
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F1 .4198 .0450 .7545 .014 .017 .009 -.004 .001 -.002 |
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F2 .6747 .0837 .7136 .014 .015 .015 .001 .000 .004 |
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F3 .1755 .1612 .7148 .013 .012 .015 -.001 .000 -.001 |
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F4 .9172 .2081 .7594 .016 .021 .011 .005 .005 .000 |
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|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
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