|
Melilite |
| |
Smith J V |
 |
American Mineralogist 38 (1953) 643-661 |
|
Reexamination of the crystal structure of melilite |
|
_database_code_amcsd 0000058 |
|
7.789 7.789 5.018 90 90 90 P-42_1m |
|
atom x y z occ |
|
Ca .3355 .1645 .5073 .85 |
|
Na .3355 .1645 .5073 .10 |
|
K .3355 .1645 .5073 .05 |
|
Si .1396 .3604 .9412 |
|
Mg 0 0 0 .50 |
|
Al 0 0 0 .40 |
|
O1 .5 0 .1804 |
|
O2 .1450 .3550 .2583 |
|
O3 .0820 .1820 .7909 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Pyrope |
 |
Gibbs G V, Smith J V |
|
American Mineralogist 50 (1965) 2023-2039 |
|
Refinement of the crystal structure of synthetic pyrope |
|
refinement D, note that temperature factors reported for Si were labelled |
|
incorrectly in the paper |
|
_database_code_amcsd 0000142 |
|
11.459 11.459 11.459 90 90 90 Ia-3d |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Al 0 0 0 .00060 .00060 .00060 .00004 .00004 .00004 |
|
Mg 1/8 0 1/4 .00102 .00167 .00167 0 0 .00041 |
|
Si 3/8 0 1/4 .00056 .00046 .00046 0 0 0 |
|
O .03284 .05014 .65330 .00099 .00103 .00078 .00013 -.00014 -.00009 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Forsterite |
|
Birle J D, Gibbs G V, Moore P B, Smith J V |
|
American Mineralogist 53 (1968) 807-824 |
|
Crystal structures of natural olivines |
|
_database_code_amcsd 0000171 |
|
4.762 10.225 5.994 90 90 90 Pbnm |
|
atom x y z occ Biso |
|
Mg1 0 0 0 .9 .33 |
|
Fe1 0 0 0 .1 .33 |
|
Mg2 .98975 .27743 .25 .9 .36 |
|
Fe2 .98975 .27743 .25 .1 .36 |
|
Si .42693 .09434 .25 .20 |
|
O1 .76580 .09186 .25 .35 |
|
O2 .22012 .44779 .25 .42 |
|
O3 .27810 .16346 .03431 .41 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Forsterite |
|
Birle J D, Gibbs G V, Moore P B, Smith J V |
|
American Mineralogist 53 (1968) 807-824 |
|
Crystal structures of natural olivines |
|
Note: variety hyalosiderite |
|
_database_code_amcsd 0000172 |
|
4.785 10.325 6.038 90 90 90 Pbnm |
|
atom x y z occ Biso |
|
Mg1 0 0 0 .535 .32 |
|
Fe1 0 0 0 .456 .32 |
|
Mn1 0 0 0 .006 .32 |
|
Ca1 0 0 0 .002 .32 |
|
Mg2 .98598 .27880 .25 .535 .37 |
|
Fe2 .98598 .27880 .25 .456 .37 |
|
Mn2 .98598 .27880 .25 .006 .37 |
|
Ca2 .98598 .27880 .25 .002 .37 |
|
Si .42843 .09587 .25 .19 |
|
O1 .76566 .09430 .25 .40 |
|
O2 .21642 .45084 .25 .56 |
|
O3 .28264 .16370 .03435 .50 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Fayalite |
|
Birle J D, Gibbs G V, Moore P B, Smith J V |
|
American Mineralogist 53 (1968) 807-824 |
|
Crystal structures of natural olivines |
|
_database_code_amcsd 0000173 |
|
4.816 10.469 6.099 90 90 90 Pbnm |
|
atom x y z occ Biso |
|
Fe1 0 0 0 .922 .41 |
|
Mg1 0 0 0 .039 .41 |
|
Mn1 0 0 0 .037 .41 |
|
Ca1 0 0 0 .002 .41 |
|
Fe2 .98608 .28004 .25 .922 .36 |
|
Mg2 .98608 .28004 .25 .039 .36 |
|
Mn2 .98608 .28004 .25 .037 .36 |
|
Ca2 .98608 .28004 .25 .002 .36 |
|
Si .43070 .09723 .25 .27 |
|
O1 .76683 .09197 .25 .43 |
|
O2 .21027 .45308 .25 .48 |
|
O3 .28806 .16532 .03626 .52 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Fayalite |
|
Birle J D, Gibbs G V, Moore P B, Smith J V |
|
American Mineralogist 53 (1968) 807-824 |
|
Crystal structures of natural olivines |
|
Note: variety hortonolite |
|
_database_code_amcsd 0000174 |
|
4.787 10.341 6.044 90 90 90 Pbnm |
|
atom x y z occ Biso |
|
Mg1 0 0 0 .49 .36 |
|
Fe1 0 0 0 .49 .36 |
|
Mn1 0 0 0 .01 .36 |
|
Ca1 0 0 0 .01 .36 |
|
Mg2 .98678 .27915 .25 .49 .47 |
|
Fe2 .98678 .27915 .25 .49 .47 |
|
Mn2 .98678 .27915 .25 .01 .47 |
|
Ca2 .98678 .27915 .25 .01 .47 |
|
Si .42870 .09576 .25 .18 |
|
O1 .76844 .09173 .25 .28 |
|
O2 .21419 .44958 .25 .18 |
|
O3 .28401 .16395 .03442 .37 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Staurolite |
|
Smith J V |
|
American Mineralogist 53 (1968) 1139-1155 |
|
The crystal structure of staurolite |
|
_database_code_amcsd 0000181 |
|
7.8713 16.6204 5.6560 90 90.0 90 C2/m |
|
atom x y z occ Biso |
|
Fe .39281 0 .24815 .586 1.01 |
|
Al .39281 0 .24815 .293 1.01 |
|
Ti .39281 0 .24815 .037 1.01 |
|
Si .13414 .16612 .24902 .928 .25 |
|
Al .13414 .16612 .24902 .063 .25 |
|
Al1A .5 .17511 0 .926 .29 |
|
Mg1A .5 .17511 0 .049 .29 |
|
Al1B .5 .17477 .5 .929 .31 |
|
Mg1B .5 .17477 .5 .049 .31 |
|
Al2 .26356 .41042 .25122 .933 .36 |
|
Mg2 .26356 .41042 .25122 .049 .36 |
|
Al3A 0 0 0 .278 .43 |
|
Fe3A 0 0 0 .137 .43 |
|
Al3B 0 0 .5 .189 .41 |
|
Fe3B 0 0 .5 .093 .41 |
|
Fe1 .5 0 0 .054 .40 |
|
Mn1 .5 0 0 .026 .40 |
|
Fe2 .5 0 .5 .026 .40 |
|
Mn2 .5 0 .5 .012 .40 |
|
O1A .23274 0 .96313 .68 |
|
O1B .23438 0 .53428 .69 |
|
O2A .25569 .16153 .01527 .49 |
|
O2B .25519 .16127 .48391 .49 |
|
O3 .00143 .08917 .24702 .59 |
|
O4 .02156 .24925 .24925 .45 |
|
O5 .52741 .10004 .24944 .42 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Scawtite |
|
Pluth J J, Smith J V |
| |
American Mineralogist 58 (1973) 1097-1097 |
|
The crystal structure of scawtite |
|
Note sample is from Crestmore, California, USA |
|
_database_code_amcsd 0000391 |
|
10.118 15.187 6.626 90 100.67 90 I2/m |
|
atom x y z occ Biso |
|
Ca1 .2121 .1402 .1997 1.00 |
|
Ca2 .5 .2495 0 .66 |
|
Ca3 .5 .5 0 1.39 |
|
Si1 .7729 .3959 .2057 .45 |
|
Si2 0 .3232 0 .46 |
|
C 0 0 0 1.46 |
|
O1 .9025 .3932 .0893 1.13 |
|
O2 .0880 .2686 .1838 .89 |
|
O3 .6444 .3756 .0322 .84 |
|
O4 .6975 .1620 .0911 .74 |
|
O5 .7413 0 .2277 .83 |
|
Wat6 .3440 0 .2015 1.66 |
|
O7 .0114 .0736 .0961 .5 4.04 |
|
O8 .0648 0 .1783 .5 1.47 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Albite |
|
Smith J V, Artioli G |
|
American Mineralogist 71 (1986) 727-733 |
|
Low albite, NaAlSi3O8: Neutron diffraction study of crystal structure at 13 K |
|
Locality: Amelia, Virginia, USA |
|
Note: T = 13 K |
|
_database_code_amcsd 0001015 |
|
8.1151 12.7621 7.1576 94.218 116.803 87.707 C-1 |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Al1o .00896 .16774 .20773 .00098 .00036 .00109 -.00009 .00049 .00008 |
|
Si1m .00359 .82131 .23701 .00084 .00038 .00094 .00003 .00043 .00010 |
|
Si2o .69041 .10996 .31323 .00080 .00033 .00113 -.00001 .00040 .00011 |
|
Si2m .67890 .88190 .35960 .00087 .00038 .00112 .00000 .00043 .00012 |
|
Na .26470 .98952 .14441 .00162 .00118 .00320 -.00012 .00099 -.00053 |
|
OA1 .00565 .12907 .96644 .00203 .00063 .00138 -.00002 .00097 .00023 |
|
OA2 .58864 .99755 .27889 .00125 .00039 .00209 -.00005 .00059 .00020 |
|
OBo .81264 .10794 .19019 .00157 .00070 .00254 -.00023 .00134 .00004 |
|
OBm .81931 .85141 .25924 .00160 .00081 .00313 .00018 .00161 .00013 |
|
OCo .01020 .30192 .26814 .00139 .00046 .00255 -.00019 .00079 -.00002 |
|
OCm .02294 .69437 .22592 .00147 .00043 .00235 .00018 .00059 .00018 |
|
ODo .21013 .10901 .38942 .00158 .00071 .00138 .00012 .00030 .00020 |
|
ODm .18503 .86821 .43708 .00157 .00072 .00138 -.00020 .00008 -.00003 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Boggsite |
|
Pluth J J, Smith J V |
|
American Mineralogist 75 (1990) 501-507 |
|
Crystal structure of boggsite, a new high-silica zeolite with the first |
|
three-dimensional channel system bounded by both 12- and 10-rings |
|
_database_code_amcsd 0001303 |
|
20.236 23.798 12.798 90 90 90 Imma |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Si1 .18881 .18550 .6719 .81 .0189 .0140 .0196 -.0007 .0007 -.0024 |
|
Al1 .18881 .18550 .6719 .19 .0189 .0140 .0196 -.0007 .0007 -.0024 |
|
Si2 .19006 .02407 .3297 .81 .0214 .0226 .0145 .0001 -.0028 -.0002 |
|
Al2 .19006 .02407 .3297 .19 .0214 .0226 .0145 .0001 -.0028 -.0002 |
|
Si3 .07689 .18517 .8357 .81 .0164 .0123 .0204 .0003 .0006 .0021 |
|
Al3 .07689 .18517 .8357 .19 .0164 .0123 .0204 .0003 .0006 .0021 |
|
Si4 .07768 .02210 .1643 .81 .0154 .0226 .0155 .0001 .0007 .0012 |
|
Al4 .07768 .02210 .1643 .19 .0154 .0226 .0155 .0001 .0007 .0012 |
|
Si5 .22108 .08300 .5378 .81 .0169 .0171 .0176 -.0012 .0007 -.0060 |
|
Al5 .22108 .08300 .5378 .19 .0169 .0171 .0176 -.0012 .0007 -.0060 |
|
Si6 .12270 .08371 .9656 .81 .0175 .0166 .0176 -.0017 -.0002 .0037 |
|
Al6 .12270 .08371 .9656 .19 .0175 .0166 .0176 -.0017 -.0002 .0037 |
|
O1 .1882 .25 .6291 .046 .013 .032 0 .002 0 |
|
O2 .1194 .1707 .7322 .028 .034 .041 -.004 .009 -.009 |
|
O3 .1950 .1456 .5679 .053 .025 .026 .006 0 -.008 |
|
O4 .1900 .0702 .4236 .051 .037 .020 .007 -.008 -.011 |
|
O5 .1194 .0319 .2722 .024 .059 .026 -.001 -.008 -.004 |
|
O6 .0893 .25 .8731 .037 .017 .031 0 -.014 0 |
|
O7 0 .1738 .8043 .012 .033 .049 0 0 -.013 |
|
O8 0 .0263 .1968 .018 .070 .033 0 0 -.004 |
|
O9 .1944 .0379 .6204 .104 .028 .030 -.013 .016 .008 |
|
O10 .0978 .1464 .9327 .069 .015 .034 .006 -.006 .008 |
|
O11 .0959 .0725 .0813 .067 .037 .027 -.007 .016 .008 |
|
O12 .2007 .0800 .9682 .014 .103 .096 -.002 .004 .044 |
|
O13 .0949 .0395 .8847 .079 .025 .035 -.011 -.014 -.004 |
|
O14 .25 .1755 .75 .039 .033 .050 0 -.022 0 |
|
O15 .25 -.0375 .75 .027 .069 .031 0 -.010 0 |
|
Wat1 0 .1735 .136 1.85 |
|
Wat2 .1936 .1701 .203 1.35 |
|
Wat3 .1930 .25 .057 .920 |
|
Wat4 .1074 .1754 .372 1.16 |
|
Wat5 0 .1750 .570 3.20 |
|
Wat6 0 .0284 .429 .910 |
|
Wat7 .0562 .1147 .410 .630 |
|
Wat8 .0431 .0812 .626 .770 |
|
Wat9 .1490 .25 .237 .500 |
|
Wat10 .1060 .25 .086 .610 |
|
Wat11 .2060 .25 .401 1.32 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Quetzalcoatlite |
|
Burns P C, Pluth J J, Smith J V, Eng P, Steele I M, Housley R M |
|
American Mineralogist 85 (2000) 604-607 |
|
Quetzalcoatlite: New octahedral-tetrahedral structure from 2x2x40 micron |
|
crystal at the Advanced Photon Source-GSE-CARS Facility |
|
_database_code_amcsd 0002428 |
|
10.145 10.145 4.9925 90 90 120 P-31m |
|
atom x y z occ Uiso |
|
Te 1/3 2/3 1/2 .0095 |
|
Zn .20371 .4074 0 .0140 |
|
Cu 1/2 0 1/2 .0180 |
|
O .3508 .5190 .2850 .0143 |
|
OH 0 .2772 .158 .0290 |
|
Ag 0 0 0 .24 .0594 |
|
Pb 0 0 0 .30 .0594 |
|
Cl 0 0 1/2 .84 .0211 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Footemineite |
| |
Atencio D, Matioli P A, Smith J B, Chukanov N V, Coutinho J M V, |
|
Rastsvetaeva R K, Mockel S |
| |
American Mineralogist 93 (2008) 1-6 |
|
Footemineite, the Mn-analog of atencioite, from the Foote mine, Kings Mountain, |
|
Cleveland County, North Carolina, U.S.A., and its relationship with other |
|
roscherite-group minerals |
|
Locality: Foote mine, Kings Mountain, Cleveland County, North Carolina, USA |
|
_database_code_amcsd 0004490 |
|
6.788 9.972 10.014 73.84 85.34 87.44 P-1 |
|
atom x y z occ Biso |
|
Ca .7463 .2608 .7372 1.30 |
|
MnD1 0 0 0 .9 1.86 |
|
LiD2 .5 0 0 .17 4.2 |
|
MgD2 .5 0 0 .05 4.2 |
|
MnM1 .4924 .9916 .6673 .81 1.17 |
|
FeM1 .4924 .9916 .6673 .13 1.17 |
|
MnM2 -.0009 .6702 .9877 .81 1.20 |
|
FeM2 -.0009 .6702 .9877 .13 1.20 |
|
P1 .2465 .2740 .7218 1.12 |
|
P2 .4818 .6931 .9352 1.14 |
|
P3 -.0249 .9360 .6947 1.07 |
|
Be1 .697 .506 .157 1.3 |
|
Be2 .796 .841 .495 1.3 |
|
O1 .1953 .9555 .3260 1.3 |
|
O2 .6954 .3281 .9555 1.4 |
|
O3 .4513 .6185 .8218 1.3 |
|
O4 .3269 .3673 .9918 1.4 |
|
O5 .6742 .5813 .2846 1.7 |
|
O6 .4205 .1690 .7505 1.3 |
|
O7 .0737 .2288 .8365 1.4 |
|
O8 .5091 .8500 .8673 1.4 |
|
O9 .1699 .0091 .6257 1.3 |
|
O10 .1627 .2838 .5797 1.4 |
|
O11 .9369 .8186 .6281 1.2 |
|
O12 -.0057 .1255 .1490 1.5 |
|
OH1 .5632 .8572 .5396 1.4 |
|
OH2 .9312 .4649 .1391 1.3 |
|
Wat1 .7131 .0443 .9543 1.8 |
|
Wat2 .2228 .4887 .3263 1.9 |
|
Wat3 .2648 .6724 .5170 1.9 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Sodalite |
|
Han S, Smith J V, Pluth J J, Richardson J W |
| |
European Journal of Mineralogy 2 (1990) 787-798 |
|
Crystal structure of MAPO-20 sodalite: theoretical analysis |
|
of three-color ordering of Mg, Al and P in a sodalite unit |
|
Sample: X-ray refinement Pm3n |
|
_database_code_amcsd 0006394 |
|
9.0437 9.0437 9.0437 90 90 90 Pm3n |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
P .25 .5 0 .0310 .0126 .0402 .0402 0 0 0 |
|
Al .25 0 .5 .0252 .0193 .0282 .0282 0 0 0 |
|
O 0 .6562 .6353 .0904 .1650 .0516 .0550 0 0 .0152 |
|
N 0 0 0 .032 |
|
C1 .03876 .11358 .11127 .038 |
|
H1 -.04132 .18970 .11568 .038 |
|
H2 .13407 .16194 .08290 .038 |
|
H3 .04973 .06583 .21039 .038 |
|
C2 -.14105 -.07158 .04198 .038 |
|
H4 -.22113 .00454 .04639 .038 |
|
H5 -.13008 -.11933 .14110 .038 |
|
H6 -.16724 -.14832 -.03323 .038 |
|
C3 .11851 -.11265 -.00652 .038 |
|
H7 .12948 -.16040 .09260 .038 |
|
H8 .21382 -.06428 -.03489 .038 |
|
H9 .09232 -.18939 -.08170 .038 |
|
C4 -.01623 .07066 -.14671 .038 |
|
H10 -.09631 .14678 -.14230 .038 |
|
H11 -.04242 -.00608 -.22188 .038 |
|
H12 .07907 .11902 -.17507 .038 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Sodalite |
|
Han S, Smith J V, Pluth J J, Richardson J W |
| |
European Journal of Mineralogy 2 (1990) 787-798 |
|
Crystal structure of MAPO-20 sodalite: theoretical analysis |
|
of three-color ordering of Mg, Al and P in a sodalite unit |
|
Sample: X-ray refinement |
|
_database_code_amcsd 0006395 |
|
9.0437 9.0437 9.0437 90 90 90 P-43n |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
P .25 .5 0 .0309 .0125 .0402 .0402 0 0 0 |
|
Al .25 0 .5 .0251 .0190 .0282 .0282 0 0 0 |
|
O -.0033 .6562 .6354 .0905 .1660 .0530 .0550 .0240 .0110 .0160 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Sodalite |
|
Han S, Smith J V, Pluth J J, Richardson J W |
| |
European Journal of Mineralogy 2 (1990) 787-798 |
|
Crystal structure of MAPO-20 sodalite: theoretical analysis |
|
of three-color ordering of Mg, Al and P in a sodalite unit |
|
Sample: Neutron refinement at T = 295 K |
|
_database_code_amcsd 0006396 |
|
9.0551 9.0551 9.0551 90 90 90 P-43n |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
P .25 .5 0 .037 .0020 .0540 .0540 0 0 0 |
|
Al .25 0 .5 .026 .0170 .0310 .0310 0 0 0 |
|
O .0068 .6578 .6384 .088 .1670 .0470 .0500 -.0210 .0200 .0110 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Sodalite |
|
Han S, Smith J V, Pluth J J, Richardson J W |
| |
European Journal of Mineralogy 2 (1990) 787-798 |
|
Crystal structure of MAPO-20 sodalite: theoretical analysis |
|
of three-color ordering of Mg, Al and P in a sodalite unit |
|
Sample: Neutron refinement at T = 200 K |
|
_database_code_amcsd 0006397 |
|
9.0374 9.0374 9.0374 90 90 90 P-43n |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
P 1/4 1/2 0 .035 .003 .050 .050 0 0 0 |
|
Al 1/4 0 1/2 .034 .007 .048 .048 0 0 0 |
|
O -.0011 .6574 .6360 .106 .223 .037 .058 0.00 0.01 0.01 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Sodalite |
|
Han S, Smith J V, Pluth J J, Richardson J W |
| |
European Journal of Mineralogy 2 (1990) 787-798 |
|
Crystal structure of MAPO-20 sodalite: theoretical analysis |
|
of three-color ordering of Mg, Al and P in a sodalite unit |
|
Sample: Neutron refinement at T = 20 K |
|
_database_code_amcsd 0006398 |
|
8.9942 8.9942 8.9942 90 90 90 P-43n |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
P 1/4 1/2 0 .033 .015 .042 .042 0 0 0 |
|
Al 1/4 0 1/2 .039 .046 .036 .036 0 0 0 |
|
O .0349 .6615 .6402 .108 .233 .059 .032 .033 -.002 -.009 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Tilleyite |
|
Smith J V |
 |
Acta Crystallographica 6 (1953) 9-18 |
|
The crystal structure of tilleyite |
|
_database_code_amcsd 0009150 |
|
15.025 10.269 7.628 90 105.83 90 P2_1/a |
|
atom x y z Biso |
|
Ca1 .0056 0 .7542 2.4 |
|
Ca2 .1810 .2112 .0978 2.4 |
|
Ca3 .1806 .2112 .6148 2.4 |
|
Ca4 .1280 .5867 .0520 2.4 |
|
Ca5 .1325 .5867 .5561 2.4 |
|
Si1 .2071 .9153 .1502 2.4 |
|
Si2 .2052 .9153 .5792 2.4 |
|
C1 .0297 .2992 .3470 2.4 |
|
C2 .0205 .2992 .8220 2.4 |
|
O1 .0770 .2093 .2860 2.4 |
|
O2 .0681 .2093 .7580 2.4 |
|
O3 .0713 .3625 .4790 2.4 |
|
O4 .0580 .3625 .9580 2.4 |
|
O5 .0622 .6742 .7724 2.4 |
|
O6 .0671 .6742 .3094 2.4 |
|
O7 .2295 .7732 .0700 2.4 |
|
O8 .2255 .7732 .6188 2.4 |
|
O9 .1050 .9708 .0575 2.4 |
|
O10 .1000 .9708 .5390 2.4 |
|
O11 .2176 .5263 .8800 2.4 |
|
O12 .2282 .5263 .3444 2.4 |
|
O13 .2206 .9153 .3679 2.4 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Paracelsian |
|
Smith J V |
|
Acta Crystallographica 6 (1953) 613-620 |
|
The crystal structure of paracelsian, BaAl2Si2O8 |
|
Locality: Benallt Mine, near Rhiw, Carnarvonshire, U.K. |
|
_database_code_amcsd 0009156 |
|
9.076 9.583 8.578 90 90 90 Pnam |
|
atom x y z occ |
|
Ba .8973 .4123 .25 |
|
Al1 .065 .1961 .9354 .5 |
|
Si1 .065 .1961 .9354 .5 |
|
Al2 .2283 .9173 .9337 .5 |
|
Si2 .2283 .9173 .9337 .5 |
|
O1 .193 .0883 .998 |
|
O2 .1287 .362 .954 |
|
O3 .925 .1875 .0646 |
|
O4 .0067 .173 .75 |
|
O5 .291 .912 .75 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Calcium |
| |
Bernstein B T, Smith J F |
|
Acta Crystallographica 12 (1959) 419-420 |
|
Coefficients of thermal expansion for face-centered cubic and |
|
body-centered cubic calcium |
|
Locality: synthetic |
|
Sample: at T = 26 C |
|
_database_code_amcsd 0009227 |
|
5.5884 5.5884 5.5884 90 90 90 Fm3m |
|
atom x y z |
|
Ca 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
|
| |
|
Calcium |
| |
Bernstein B T, Smith J F |
|
Acta Crystallographica 12 (1959) 419-420 |
|
Coefficients of thermal expansion for face-centered cubic and |
|
body-centered cubic calcium |
|
Locality: synthetic |
|
Sample: at T = 467 C |
|
_database_code_amcsd 0009228 |
|
4.480 4.480 4.480 90 90 90 Im3m |
|
atom x y z |
|
Ca 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
|
| |
|
Spurrite |
|
Smith J V, Karle I L, Hauptman H, Karle J |
|
Acta Crystallographica 13 (1960) 454-458 |
|
The crystal structure of spurrite, Ca5(SiO4)2CO3. |
|
II. Description of structure |
|
Locality: contact zone at Scawt Hill, North Ireland |
|
_database_code_amcsd 0009239 |
|
10.49 6.705 14.16 90 101.317 90 P2_1/a |
|
atom x y z |
|
Ca1 .140 .661 .072 |
|
Ca2 .033 .240 .612 |
|
Ca3 .239 .061 .455 |
|
Ca4 .044 .990 .830 |
|
Ca5 .133 .507 .826 |
|
Si1 .135 .221 .056 |
|
Si2 .025 .750 .604 |
|
C .185 .695 .285 |
|
O1 .124 .237 .938 |
|
O2 .141 .995 .098 |
|
O3 .008 .334 .083 |
|
O4 .263 .333 .106 |
|
O5 .883 .153 .468 |
|
O6 .890 .427 .335 |
|
O7 .024 .072 .330 |
|
O8 .098 .340 .468 |
|
O9 .283 .696 .235 |
|
O10 .073 .685 .230 |
|
O11 .211 .712 .372 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Chabazite-Ca |
|
Smith J V, Rinaldi F, Dent Glasser L S |
|
Acta Crystallographica 16 (1963) 45-53 |
|
Crystal structures with a chabazite framework. |
|
II. Hydrated Ca-chabazite at room temperature |
|
Locality: synthetic |
|
_database_code_amcsd 0017691 |
|
9.42 9.42 9.42 94.28 94.28 94.28 R-3m |
|
atom x y z occ |
|
Ca1 .355 .478 .586 .1625 |
|
Al1 .1045 .334 .8755 .325 |
|
Si1 .1045 .334 .8755 .675 |
|
O1 .262 -.262 0 |
|
O2 .158 -.158 .5 |
|
O3 .252 .252 .897 |
|
O4 .025 .025 .324 |
|
Wat1 .244 .244 .571 |
|
Wat2 .2 .2 .2 |
|
Wat3 .5 .5 0 |
|
Wat4 .415 .415 .415 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Brewsterite-Sr |
|
Perrotta A J, Smith J V |
|
Acta Crystallographica 17 (1964) 857-862 |
|
The crystal structure of brewsterite, (Sr,Ba,Ca)(Al2Si6O16)*5H2O |
|
Locality: Strontian, Argyll, Scotland |
|
Note: zeolite |
|
_database_code_amcsd 0009286 |
|
6.772 17.51 7.744 90 94.30 90 P2_1/m |
|
atom x y z occ Biso |
|
Sr .2507 .25 .1778 .58 1.02 |
|
Ba .2507 .25 .1778 .30 1.02 |
|
Ca .2507 .25 .1778 .14 1.02 |
|
AlA .3187 .0814 .8220 .33 .95 |
|
AlB .4053 .0568 .2105 .33 .84 |
|
AlC .5566 .1584 .5345 .33 .86 |
|
SiA .3187 .0814 .8220 .67 .95 |
|
SiB .4053 .0568 .2105 .67 .84 |
|
SiC .5566 .1584 .5345 .67 .86 |
|
SiD .9106 .0527 .6412 .88 |
|
O1 .3461 .1057 .0286 1.5 |
|
O2 .4244 .1227 .3600 2.4 |
|
O3 .7909 .1214 .5466 1.5 |
|
O4 .4519 .1406 .7141 1.6 |
|
O5 .0731 .0915 .7604 2.3 |
|
O6 .2212 .9970 .2379 2.5 |
|
O7 .3835 .9920 .7959 1.7 |
|
O8 0 0 .5 2.6 |
|
O9 .5765 .25 .4986 2.1 |
|
Wat1 .0545 .25 .4703 .98 3.5 |
|
Wat2 .9319 .1469 .1537 .98 5.7 |
|
Wat3 .5896 .25 .0256 .98 4.6 |
|
Wat4 .0544 .25 .8642 .98 2.5 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Phillipsite-Ca |
| |
Rinaldi R, Pluth J J, Smith J V |
|
Acta Crystallographica B30 (1974) 2426-2433 |
|
Zeolites of the phillipsite family. Refinement of the crystal structure of |
|
phillipsite and harmotome |
|
_database_code_amcsd 0009518 |
|
9.865 14.300 8.668 90 124.20 90 P2_1/m |
|
atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
K .8480 .25 .2076 2.4 .016524 .002323 .031131 0 .013933 0 |
|
Ca .6080 .6262 .4401 .41 2.14 .006009 .004279 .009728 .000921 .001923 -.001609 |
|
Al1 .7362 .0248 .2805 .334 1.08 |
|
Si1 .7362 .0248 .2805 .666 1.08 |
|
Al2 .4206 .1409 .0019 .334 1.06 |
|
Si2 .4206 .1409 .0019 .666 1.06 |
|
Al3 .0604 .0078 .2844 .334 1.11 |
|
Si3 .0604 .0078 .2844 .666 1.11 |
|
Al4 .1204 .1396 .0421 .334 1.14 |
|
Si4 .1204 .1396 .0421 .666 1.14 |
|
O1 .1335 .0976 .2289 2.04 |
|
O2 .6445 .5766 .1878 1.94 |
|
O3 .6100 .1130 .1728 1.89 |
|
O4 .0254 .9154 .1494 1.85 |
|
O5 .8957 .0440 .2713 2.06 |
|
O6 .3022 .3738 .0783 2.32 |
|
O7 .7872 .4795 .4982 1.9 |
|
O8 .5814 .75 .0616 1.94 |
|
O9 .0665 .25 .0196 2.12 |
|
Wat1 .7551 .75 .4733 7.8 .031545 .011125 .013620 0 .012394 0 |
|
Wat2 .1552 .75 .4382 7.3 .036802 .005379 .019457 0 .005129 0 |
|
Wat3 .3208 .8525 .174 8.8 .019903 .017727 .030158 -.001714 .014104 -.002682 |
|
Wat4 .5085 .25 .4384 18.7 .016148 .069686 .013620 0 .009403 0 |
|
Wat5 .5 .5 .5 16.6 .018026 .029830 .085609 .006857 .034619 .026581 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Harmotome |
|
Rinaldi R, Pluth J J, Smith J V |
|
Acta Crystallographica B30 (1974) 2426-2433 |
|
Zeolites of the phillipsite family. Refinement of the crystal structure of |
|
phillipsite and harmotome |
|
_database_code_amcsd 0009519 |
|
9.879 14.139 8.693 90 124.81 90 P2_1/m |
|
atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ba .86290 .25 .19441 5.5 .009783 .001515 .009986 0 .006095 0 |
|
Ca .5869 .6286 .4799 .15 .029292 .014182 .045237 -.001714 -.001710 .002682 |
|
Al1 .7367 .0248 .2840 .31 .82 |
|
Si1 .7367 .0248 .2840 .69 .82 |
|
Al2 .4214 .1410 .0136 .31 .77 |
|
Si2 .4214 .1410 .0136 .69 .77 |
|
Al3 .0577 .0075 .2898 .31 .78 |
|
Si3 .0577 .0075 .2898 .69 .78 |
|
Al4 .1216 .1390 .0375 .31 .85 |
|
Si4 .1216 .1390 .0375 .69 .85 |
|
O1 .1042 .0896 .1958 2.45 |
|
O2 .6470 .5726 .1679 1.8 |
|
O3 .6163 .1186 .1792 1.58 |
|
O4 .0050 .9083 .1711 2.05 |
|
O5 .9057 .0515 .2955 1.47 |
|
O6 .3137 .3709 .1017 1.84 |
|
O7 .7808 .4856 .4976 1.68 |
|
O8 .5885 .75 .0573 1.76 |
|
O9 .0661 .25 .0256 1.99 |
|
Wat1 .8004 .75 .4889 5.5 .020279 .007947 .012647 0 .006411 0 |
|
Wat2 .1148 .75 .4593 4.8 .027414 .003301 .014592 0 .010685 0 |
|
Wat3 .3027 .8628 .1324 5.8 .018777 .008436 .017997 -.001286 .009830 -.003170 |
|
Wat4 .4611 .75 .5134 47 .048068 .079466 .012160 0 .007693 0 |
|
Wat5 .5 .5 .5 35 .022157 .103917 .067612 -.010928 .029490 -.034140 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Brewsterite-Sr |
|
Schlenker J L, Pluth J J, Smith J V |
|
Acta Crystallographica B33 (1977) 2907-2910 |
|
Refinement of the crystal structure of brewsterite, Ba0.5Sr1.5Al4Si12O32*10H2O |
|
_database_code_amcsd 0009605 |
|
6.793 17.573 7.759 90 94.54 90 P2_1/m |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Sr .2501 .25 .1780 .71 .0080 .0009 .0042 0 .0005 0 |
|
Ba .2501 .25 .1780 .24 .0080 .0009 .0042 0 .0005 0 |
|
K .2501 .25 .1780 .01 .0080 .0009 .0042 0 .0005 0 |
|
Al(A) .3218 .0812 .8224 .27 .0054 .0013 .0029 .0001 .0002 0 |
|
Si(A) .3218 .0812 .8224 .73 .0054 .0013 .0029 .0001 .0002 0 |
|
Al(B) .4054 .0566 .2108 .37 .0068 .0012 .0036 .0001 .0005 .0001 |
|
Si(B) .4054 .0566 .2108 .63 .0068 .0012 .0036 .0001 .0005 .0001 |
|
Al(C) .5553 .1582 .5336 .36 .0064 .0011 .0031 .0002 .0007 .0002 |
|
Si(C) .5553 .1582 .5336 .64 .0064 .0011 .0031 .0002 .0007 .0002 |
|
Si(D) .9087 .0528 .6410 .0050 .0010 .0036 .0002 0 -.0001 |
|
O1 .3501 .1059 .0283 .0122 .0018 .0037 -.0003 .0009 -.0002 |
|
O2 .4218 .1240 .3607 .0104 .0029 .0062 .0008 .0009 -.0013 |
|
O3 .7825 .1211 .5454 .0096 .0019 .0071 .0013 .0012 .0009 |
|
O4 .4500 .1408 .7150 .0117 .0021 .0054 .0001 .0029 .0006 |
|
O5 .0850 .0920 .7615 .0081 .0025 .0097 .0022 -.0022 -.0020 |
|
O6 .2228 .9966 .2388 .0139 .0022 .0128 -.0012 .0022 .0021 |
|
O7 .3851 .9921 .7952 .0094 .0016 .0074 .0006 .0005 -.0004 |
|
O8 0 0 .5 .0189 .0030 .0096 .0029 -.0015 -.0030 |
|
O9 .5718 .25 .4994 .0204 .0014 .0134 0 .0089 0 |
|
Wat1 .0598 .25 .4699 .0256 .0040 .0123 0 .0063 0 |
|
Wat2 .9286 .1474 .1518 .0234 .0045 .0299 .0007 .0079 .0035 |
|
Wat3 .5996 .25 .0241 .0185 .0037 .0224 0 .0067 0 |
|
Wat4 .0665 .25 .8660 .0395 .0022 .0112 0 -.0017 0 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Thomsonite-Ca |
| |
Stahl K, Kvick A, Smith J V |
|
Acta Crystallographica C46 (1990) 1370-1373 |
|
Thomsonite, a neutron diffraction study at 13 K |
|
Sample: T = 13 K |
|
_database_code_amcsd 0010164 |
|
13.1043 13.0569 13.2463 90 90 90 Pncn |
|
atom x y z occ Biso |
|
Na .05834 .50375 .36020 .5 .56 |
|
Ca .05834 .50375 .36020 .5 .56 |
|
Ca .49916 .47480 .49915 .44 .53 |
|
Sr .49916 .47480 .49915 .06 .53 |
|
Si1 .25 .25 .68808 .21 |
|
Al1 .25 .75 .69025 .22 |
|
Si2 .11302 .69465 .50019 .26 |
|
Al2 .11948 .30637 .49585 .23 |
|
Si3 .30886 .38484 .37739 .25 |
|
Al3 .31012 .62393 .38013 .26 |
|
O1 .16923 .31182 .61795 .43 |
|
O2 .15866 .69043 .61417 .43 |
|
O3 .31377 .33088 .75611 .43 |
|
O4 .31301 .65759 .76235 .44 |
|
O5 .00214 .63666 .50126 .44 |
|
O6 .18383 .62910 .42295 .51 |
|
O7 .19041 .38525 .41545 .48 |
|
O8 .10428 .81256 .46124 .46 |
|
O9 .11827 .18080 .45269 .50 |
|
O10 .35702 .49933 .38296 .38 |
|
OW1 .12620 .50179 .18922 .90 |
|
OW2 .38972 .49775 .63828 .77 |
|
OW3 0 .65045 .75 1.21 |
|
OW4 0 .34407 .75 1.06 |
|
H1 .15862 .43726 .66126 1.75 |
|
H2 .15679 .55944 .66093 1.84 |
|
H3 .36905 .43779 .67664 1.96 |
|
H4 .37059 .55568 .68072 1.93 |
|
H5 .04677 .69191 .71289 2.34 |
|
H6 .05035 .30212 .71813 2.53 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
UBe13 |
| |
McElfresh M W, Hall J H, Ryan R R, Smith J L, Fisk Z |
|
Acta Crystallographica C46 (1990) 1579-1580 |
|
Structure of the heavy-fermion superconductor UBe13 |
|
Note: x-coordinate of U altered from reported value. |
|
_database_code_amcsd 0010170 |
|
10.268 10.268 10.268 90 90 90 Fm3c |
|
atom x y z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
U .25 .25 .25 .38 |
|
Be1 0 0 0 .6 |
|
Be2 0 .1151 .1765 .008 .012 .009 0 0 -.003 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Brochantite |
|
Helliwell M, Smith J V |
|
Acta Crystallographica C53 (1997) 1369-1371 |
|
Brochantite |
|
Locality: Socorro, New Mexico, USA |
|
_database_code_amcsd 0010313 |
|
13.0870 9.8350 6.015 90 103.330 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) |
|
Cu1 .29394 .49030 .5202 .0108 .0091 .0119 .0113 -.0020 .0021 .0003 |
|
Cu2 .29794 .49040 .0240 .0125 .0127 .0115 .0133 -.0013 .0031 -.0016 |
|
Cu3 .11808 .26070 .1818 .0100 .0109 .0101 .0094 -.0015 .0030 -.0011 |
|
Cu4 .12008 .25650 .6848 .0109 .0124 .0107 .0097 -.0019 .0024 -.0002 |
|
S .3875 .1979 .3165 .0104 .0100 .0080 .0130 .0016 .0015 -.0012 |
|
O1 .0937 .1313 .4180 .008 .003 .008 .013 .001 .004 .003 |
|
O2 .0821 .1335 .9180 .012 .011 .013 .009 -.001 -.001 -.001 |
|
O3 .1608 .3809 .4600 .0100 |
|
O4 .1551 .3822 .9480 .011 .011 .012 .010 -.001 .002 -.001 |
|
O5 .2451 .5945 .2450 .0110 |
|
O6 .3583 .4006 .8030 .0120 |
|
O7 .2787 .1451 .2610 .014 .009 .020 .014 -.002 .005 -.002 |
|
O8 .3828 .3487 .3120 .0130 |
|
O9 .4431 .1493 .1420 .014 .012 .019 .014 -.002 .007 -.005 |
|
O10 .4418 .1519 .5450 .016 .019 .020 .008 .001 -.001 .004 |
|
H1 .0299 .1224 .3510 .009 |
|
H2 .0032 .1668 .8464 .013 |
|
H3 .1065 .4379 .3980 .011 |
|
H4 .1005 .4526 .9185 .013 |
|
H5 .1806 .6052 .1661 .012 |
|
H6 .3494 .3160 .7781 .013 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Yugawaralite |
|
Kvick A, Artioli G, Smith J V |
|
Zeitschrift fur Kristallographie 174 (1986) 265-281 |
|
Neutron diffraction study of the zeolite yugawaralite at 13 K |
|
Locality: Hvalfjordur, Iceland |
|
Sample: T = 13 K |
|
_database_code_amcsd 0010958 |
|
6.700 13.972 10.039 90 111.07 90 Pc |
|
atom x y z occ Uiso |
|
Ca .05134 .21654 .42364 .075 |
|
Al1 0 .00710 0 .052 |
|
Al2 .39614 .35598 .65361 .051 |
|
Si1 .34121 .14798 .98083 .056 |
|
Si2 .71051 .03650 .19124 .057 |
|
Si3 .40911 .12450 .69431 .053 |
|
Si4 .02736 .47598 .43748 .053 |
|
Si5 .36039 .37327 .96046 .055 |
|
Si6 .74211 .49757 .62097 .055 |
|
O1 .10689 .10638 .94844 .083 |
|
O2 .85591 .04834 .09817 .086 |
|
O3 .19153 .07642 .59056 .078 |
|
O4 .50365 .10778 .13425 .072 |
|
O5 .43489 .11736 .86004 .091 |
|
O6 .61915 .07317 .67971 .076 |
|
O7 .84451 .06416 .35574 .075 |
|
O8 .33904 .26252 -.00394 .090 |
|
O9 .39913 .23277 .63939 .077 |
|
O10 .16380 .42664 .98834 .077 |
|
O11 .83032 .48293 .49303 .079 |
|
O12 .17154 .38236 .49904 .073 |
|
O13 .57911 .41154 .08345 .078 |
|
O14 .36053 .39320 .80583 .083 |
|
O15 .62998 .40026 .64000 .078 |
|
O16 .93634 .47014 .26478 .071 |
|
Ow1 .98759 .24929 .17041 .744 .111 |
|
Ow1a .04165 .27602 .20621 .182 .219 |
|
H11 .95821 .19582 .10667 .825 .195 |
|
H12 .03505 .30007 .12817 .883 .212 |
|
H13 .05910 .34986 .21315 .157 .238 |
|
Ow2 .90310 .23331 .61844 .106 |
|
H21 .87938 .18305 .67456 .203 |
|
H22 .81676 .28638 .62799 .173 |
|
Ow3 .70811 .29016 .32835 .978 .109 |
|
H31 .59175 .27280 .34773 .482 .195 |
|
H32 .65286 .33338 .39098 .417 .207 |
|
H33 .66062 .32229 .23748 .171 |
|
Ow4 .36920 .15938 .36919 .887 .125 |
|
Ow4a .33283 .12668 .35814 .128 .131 |
|
H41 .39007 .14373 .28329 .910 .178 |
|
H42 .49359 .13517 .44553 .704 .191 |
|
H43 .45146 .15376 .40785 .314 .450 |
|
Ow5 .81646 .25961 .92491 .119 .134 |
|
H51 .90889 .20607 .91977 .098 .134 |
|
H52 .87863 .31721 .90312 .119 .249 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Raite |
|
Pushcharovsky D Y, Pekov I V, Pluth J J, Smith J V, Ferraris G, Vinogradova S A, |
|
Arakcheeva A V, Soboleva S V, Semenov E I |
| |
Crystallography Reports 44 (1999) 565-574 |
|
Raite, manganonordite-(Ce), and ferronordite-(Ce) from the Lovozero massif: |
|
Crystal structures and mineralogical geochemistry |
|
Locality: Yubileinaya pegmatite, Karnasurt Mountain, Lovozero Massif, |
|
Kola Peninsula, Russia |
|
_database_code_amcsd 0012360 |
|
15.1 17.60 5.290 90 100.5 90 C2/m |
|
atom x y z occ Uiso |
|
Na1 .5 .2997 0 .019 |
|
Na2 .5 0 0 .040 |
|
Mn1 0 0 0 .013 |
|
Mn2 .5 .40289 .5 .017 |
|
Ti .5 .204 .5 .125 .025 |
|
Si1 .3121 .41406 .0569 .010 |
|
Si2 .3052 .32828 .5497 .011 |
|
O1 .4198 .4133 .118 .016 |
|
O2 .0882 .1816 .408 .021 |
|
O3 .25 .25 .5 .028 |
|
OH4 .0678 0 .361 .020 |
|
O5 .2718 .5 .006 .012 |
|
O6 .2295 .1328 .204 .013 |
|
O7 .2686 .3802 .294 .014 |
|
Wat8 .4018 0 .304 .042 |
|
Wat9 .0720 .3992 .271 .054 |
|
Wat10 .4176 .2096 .201 .062 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Manganonordite-(Ce) |
| |
Pushcharovsky D Y, Pekov I V, Pluth J J, Smith J, Ferraris G, Vinogradova S A, |
|
Arakcheeva A V, Soboleva S V, Semenov E I |
| |
Crystallography Reports 44 (1999) 565-574 |
|
Raite, manganonordite-(Ce), and ferronordite-(Ce) from the Lovozero massif: |
|
Crystal structures and mineralogical geochemistry |
|
Locality: Lovozero Massif |
|
_database_code_amcsd 0012361 |
|
14.44 5.187 19.82 90 90 90 Pcca |
|
atom x y z occ Biso |
|
Na1 0 0 0 .983 .82 |
|
Ca1 0 0 0 .017 .82 |
|
Na2 .0697 .0093 .1714 .983 1.10 |
|
Ca2 .0697 .0093 .1714 .017 1.10 |
|
Sr .25 0 .02227 .981 .173 |
|
Ba .25 0 .02227 .019 .173 |
|
Ce .25 0 .31981 .52 .098 |
|
La .25 0 .31981 .43 .098 |
|
Nd .25 0 .31981 .05 .098 |
|
Mn .25 .5 .17012 .42 .18 |
|
Zn .25 .5 .17012 .24 .18 |
|
Mg .25 .5 .17012 .1 .18 |
|
Fe .25 .5 .17012 .23 .18 |
|
Si1 .09814 .4616 .06430 .02 |
|
Si2 .10170 .5424 .27472 .01 |
|
Si3 .11141 .5459 .91870 .01 |
|
O1 .9948 .3374 .0819 .18 |
|
O2 .1703 .2990 .1085 .30 |
|
O3 .1179 .3567 -.0147 .17 |
|
O4 .1026 .7653 .0675 .40 |
|
O5 0 .6441 .25 .40 |
|
O6 .1758 .7154 .2340 .24 |
|
O7 .1170 .6503 .3533 .24 |
|
O8 .1151 .2404 .2720 .48 |
|
O9 .1853 .2299 .4181 .37 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ferronordite-(Ce) |
| |
Pushcharovsky D Y, Pekov I V, Pluth J J, Smith J, Ferraris G, Vinogradova S A, |
|
Arakcheeva A V, Soboleva S V, Semenov E I |
| |
Crystallography Reports 44 (1999) 565-574 |
|
Raite, manganonordite-(Ce), and ferronordite-(Ce) from the Lovozero massif: |
|
Crystal structures and mineralogical geochemistry |
|
Locality: Lovozero Massif |
|
_database_code_amcsd 0012362 |
|
14.46 5.194 19.8740 90 90 90 Pcca |
|
atom x y z occ Biso |
|
Na1 0 0 0 .967 1.40 |
|
Ca1 0 0 0 .033 1.40 |
|
Na2 .0705 .0079 .1712 .967 1.55 |
|
Ca2 .0705 .0079 .1712 .033 1.55 |
|
Sr .25 0 .0226 .98 .87 |
|
Ba .25 0 .0226 .02 .87 |
|
Ce .25 0 .3199 .51 .57 |
|
La .25 0 .3199 .42 .57 |
|
Nd .25 0 .3199 .04 .57 |
|
Pr .25 0 .3199 .03 .57 |
|
Fe .25 .5 .1700 .42 .68 |
|
Mn .25 .5 .1700 .26 .68 |
|
Zn .25 .5 .1700 .22 .68 |
|
Mg .25 .5 .1700 .1 .68 |
|
Si1 .0983 .4623 .0643 .48 |
|
Si2 .1017 .5412 .2749 .48 |
|
Si3 .1116 .5456 -.0813 .48 |
|
O1 .9958 .3361 .0822 .74 |
|
O2 .1705 .2995 .1086 .91 |
|
O3 .1179 .3565 -.0147 .78 |
|
O4 .1024 .7672 .0674 .92 |
|
O5 0 .642 .25 .71 |
|
O6 .1768 .7139 .2338 .83 |
|
O7 .1171 .6500 .3534 .72 |
|
O8 .1157 .2395 .2720 1.07 |
|
O9 .1854 .2275 .4180 .95 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Cristobalite |
|
Pluth J J, Smith J V, Faber J |
| |
Journal of Applied Physics 57 (1985) 1045-1049 |
|
Crystal structure of low cristobalite at 10, 293, and 473 K: |
|
Variation of framework geometry with temperature |
|
Sample: T = 10 K |
|
Locality: synthetic |
|
_database_code_amcsd 0012928 |
|
4.9570 4.9570 6.8903 90 90 90 P4_12_12 |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si .3047 .3047 0 .0015 .0015 .0012 .0004 .0005 -.0005 |
|
O .2381 .1109 .1826 .0073 .0004 .0022 -.0006 .0006 .0013 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Cristobalite |
|
Pluth J J, Smith J V, Faber J |
| |
Journal of Applied Physics 57 (1985) 1045-1049 |
|
Crystal structure of low cristobalite at 10, 293, and 473 K: |
|
Variation of framework geometry with temperature |
|
Sample: T = 296 K |
|
Locality: synthetic |
|
_database_code_amcsd 0012929 |
|
4.9709 4.9709 6.9278 90 90 90 P4_12_12 |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si .3005 .3005 0 .0104 .0104 .0056 .0019 .0002 -.0002 |
|
O .2392 .1037 .1786 .0319 .0069 .0090 -.0030 .0017 .0037 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Cristobalite |
|
Pluth J J, Smith J V, Faber J |
| |
Journal of Applied Physics 57 (1985) 1045-1049 |
|
Crystal structure of low cristobalite at 10, 293, and 473 K: |
|
Variation of framework geometry with temperature |
|
Sample: T = 473 K |
|
Locality: synthetic |
|
_database_code_amcsd 0012930 |
|
4.9877 4.9877 6.9697 90 90 90 P4_12_12 |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si .2949 .2949 0 .0139 .0139 .0077 .0000 -.0006 .0006 |
|
O .2416 .0968 .1747 .0466 .0106 .0128 -.0022 .0089 .0052 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Indium |
|
Smith J F, Schneider V L |
| |
Journal of the Less-Common Metals 7 (1964) 17-22 |
|
Anisotropic thermal expansion of indium |
|
Sample: 99.9999% indium |
|
_database_code_amcsd 0014125 |
|
4.5912 4.5912 4.9355 90 90 90 I4/mmm |
|
atom x y z |
|
In 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
|
| |
|
Indium |
|
Smith J F, Schneider V L |
| |
Journal of the Less-Common Metals 7 (1964) 17-22 |
|
Anisotropic thermal expansion of indium |
|
Sample: 99.999% indium |
|
_database_code_amcsd 0014126 |
|
4.5899 4.5899 4.9379 90 90 90 I4/mmm |
|
atom x y z |
|
In 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
|
| |
|
Indium |
|
Smith J F, Schneider V L |
| |
Journal of the Less-Common Metals 7 (1964) 17-22 |
|
Anisotropic thermal expansion of indium |
|
Sample: 99.97% indium |
|
_database_code_amcsd 0014127 |
|
4.5902 4.5902 4.9379 90 90 90 I4/mmm |
|
atom x y z |
|
In 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
|
| |
|
Indium |
|
Smith J F, Schneider V L |
| |
Journal of the Less-Common Metals 7 (1964) 17-22 |
|
Anisotropic thermal expansion of indium |
|
Sample: .1 atomic % thallium |
|
_database_code_amcsd 0014128 |
|
4.5903 4.5903 4.9357 90 90 90 I4/mmm |
|
atom x y z |
|
In 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
|
| |
|
Indium |
|
Smith J F, Schneider V L |
| |
Journal of the Less-Common Metals 7 (1964) 17-22 |
|
Anisotropic thermal expansion of indium |
|
Sample: .2 atomic % cadmium |
|
_database_code_amcsd 0014129 |
|
4.5914 4.5914 4.9328 90 90 90 I4/mmm |
|
atom x y z |
|
In 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
|
| |
|
Indium |
|
Smith J F, Schneider V L |
| |
Journal of the Less-Common Metals 7 (1964) 17-22 |
|
Anisotropic thermal expansion of indium |
|
Sample: .2 atomic % tin |
|
_database_code_amcsd 0014130 |
|
4.5895 4.5895 4.9378 90 90 90 I4/mmm |
|
atom x y z |
|
In 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
|
| |
|
Indium |
|
Smith J F, Schneider V L |
| |
Journal of the Less-Common Metals 7 (1964) 17-22 |
|
Anisotropic thermal expansion of indium |
|
Sample: .2 atomic % lead |
|
_database_code_amcsd 0014131 |
|
4.5902 4.5902 4.9390 90 90 90 I4/mmm |
|
atom x y z |
|
In 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
|
| |
|
Faujasite-Ca |
| |
Bennett J M, Smith J V |
| |
Materials Research Bulletin 3 (1968) 933-940 |
|
Positions of cations and molecules in zeolites with the faujasite-type |
|
framework III. Hydrated Ca-exchanged faujasite |
|
Locality: Sasbach, Kaiserstuhl, Germany |
|
_database_code_amcsd 0014217 |
|
24.710 24.710 24.710 90 90 90 *Fd-3m |
|
.125 .125 .125 |
|
atom x y z occ Biso |
|
SiT .9639 .8745 .0536 .703 .9 |
|
AlT .9639 .8745 .0536 .297 .9 |
|
O1 .1057 .8943 0 2.3 |
|
O2 .0027 .0027 .8573 1.8 |
|
O3 .9237 .9237 .0325 2.0 |
|
O4 .9284 .9284 .6775 1.9 |
|
O5 .2738 .2738 .2738 .731 11.4 |
|
Ca1 .0692 .0692 .0692 .303 2.3 |
|
Ca2 .1666 .1666 .1666 .359 4.7 |
|
Ca3 .4836 .4836 .4836 .069 3.4 |
|
Wat .4410 .4410 .5750 .298 6.6 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Faujasite-Ca |
| |
Pluth J J, Smith J V |
| |
Materials Research Bulletin 7 (1972) 1311-1322 |
|
Positions of cations and molecules in zeolites with the faujasite-type |
|
framework VII. Dehydrated Ca-exchanged X |
|
Locality: synthetic |
|
Note: dehydrated under vacuum at 500 C, measured at room temperature |
|
_database_code_amcsd 0014223 |
|
24.9686 24.9686 24.9686 90 90 90 *Fd-3m |
|
.125 .125 .125 |
|
atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ca1 0 0 0 .831 1.32 .00054 .00054 .00054 .00010 .00010 .00010 |
|
Ca1' .05897 .05897 .05897 .156 2.32 .00210 .00210 .00210 .00005 .00005 .00005 |
|
Ca2 .22366 .22366 .22366 .781 3.11 .00138 .00138 .00138 .00067 .00067 .00067 |
|
SiT .12277 -.05542 .03506 .6 1.01 .00041 .00054 .00042 -.00000 -.00011 .00000 |
|
AlT .12277 -.05542 .03506 .4 1.01 .00041 .00054 .00042 -.00000 -.00011 .00000 |
|
O1 -.10974 0 .10974 1.86 .00070 .00081 .00070 -.00007 .00007 -.00007 |
|
O2 .25330 .25330 .14167 1.67 .00068 .00068 .00073 .00009 .00012 .00012 |
|
O3 .18469 .18469 -.03598 1.69 .00075 .00075 .00073 .00010 -.00014 -.00014 |
|
O4 .17266 .17266 .31077 2.34 .00099 .00099 .00101 .00043 -.00024 -.00024 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Kalsilite |
|
Perrotta A J, Smith J V |
|
Mineralogical Magazine 35 (1965) 588-595 |
|
The crystal structure of kalsilite, KAlSiO4 |
|
Sample: Refinement with O2 on triad axis |
|
Locality: Mt. Nyiragongo, Congo |
|
_database_code_amcsd 0014442 |
|
5.161 5.161 8.693 90 90 120 P6_3 |
|
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
K 0 0 .2435 1.18 .0148 .0148 .0034 .0074 0 0 |
|
Al 1/3 2/3 .0486 .52 .0063 .0063 -.0005 .0032 0 0 |
|
Si 1/3 2/3 .4300 .37 .0044 .0044 .0018 .0022 0 0 |
|
O1 .3831 .9864 .4895 .97 .0074 .0084 .0095 .0039 -.0020 -.0016 |
|
O2 1/3 2/3 .25 3.58 .0572 .0572 -.0005 .0286 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
|
| |
|
Kalsilite |
|
Perrotta A J, Smith J V |
|
Mineralogical Magazine 35 (1965) 588-595 |
|
The crystal structure of kalsilite, KAlSiO4 |
|
Sample: Refinement with O2 off triad axis |
|
Locality: Mt. Nyiragongo, Congo |
|
_database_code_amcsd 0014443 |
|
5.161 5.161 8.693 90 90 120 P6_3 |
|
atom x y z occ Biso |
|
K 0 0 .2411 1.18 |
|
Al 1/3 2/3 .0461 .51 |
|
Si 1/3 2/3 .4281 .35 |
|
O1 .3831 .9875 .4858 1.01 |
|
O2 .3339 .7155 .25 1/3 .94 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Miargyrite |
|
Smith J V, Pluth J J, Han S |
|
Mineralogical Magazine 61 (1997) 671-675 |
|
Crystal structure refinement of miargyrite, AgSbS2 |
|
_database_code_amcsd 0014529 |
|
12.824 4.4060 13.193 90 98.567 90 C2 |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ag1 0 0 0 .0354 .0258 .0453 .0331 0 -0.0021 0 |
|
Ag2 0 .9409 .5 .0373 .0249 .0474 .0382 0 0.0008 0 |
|
Ag3 .00047 .4700 .24993 .0448 .0347 .0615 .0408 -0.0113 0.0143 0.0150 |
|
Sb1 .25543 .9306 .37660 .0200 .0236 .0212 .0153 -0.0009 0.0037 -0.0010 |
|
Sb2 .74466 .9998 .12335 .0193 .0232 .0196 .0152 -0.0001 0.0035 0.0002 |
|
S1 .14338 .3140 .44958 .0189 .0184 .0215 .0169 0.0004 0.0029 -0.0019 |
|
S2 .85659 .6144 .05053 .0205 .0184 .0266 .0164 -0.0008 0.0019 0.0022 |
|
S3 .11168 .1438 .16765 .0215 .0213 .0227 .0218 0.0004 0.0075 -0.0005 |
|
S4 .88833 .7853 .33252 .0241 .0219 .0298 .0218 0.0035 0.0076 0.0032 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Austinite |
|
Clark L A, Pluth J J, Steele I M, Smith J V, Sutton S R |
|
Mineralogical Magazine 61 (1997) 677-683 |
|
Crystal structure of austinite, CaZn(AsO4)OH |
|
Locality: Sonora, Mexico |
|
_database_code_amcsd 0014530 |
|
7.5092 9.0438 5.9343 90 90 90 P2_12_12_1 |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
As .62285 .67699 .51670 .00593 .00616 .00612 .00552 -.00080 -.00004 .00014 |
|
Zn .23594 .49358 .24316 .00964 .0110 .0116 .0063 -.00114 .00099 .00167 |
|
Ca .63121 .32805 .47712 .00977 .0104 .0076 .0114 .0007 .0011 .0005 |
|
O1 .4475 .5587 .4900 .00105 .0110 .0108 .0098 -.0037 .0003 .0004 |
|
O2 .7914 .5633 .5882 .00140 .0103 .0147 .0171 .0026 -.0025 .0007 |
|
O3 .3500 .2678 .2309 .00107 .0121 .0116 .0083 .0026 .0010 -.0013 |
|
O4 .3970 .2903 .7585 .00119 .0139 .0125 .0093 .0026 .0019 .0028 |
|
O5 .1085 .4269 .5087 .0088 .0089 .0096 .0078 .0001 -.0001 .0011 |
|
H .014 .473 .513 .027 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Luetheite |
|
Burns P C, Smith J V, Steele I M |
|
Mineralogical Magazine 64 (2000) 25-30 |
|
Arizona porphyry copper/hydrothermal deposits I. |
|
The structure of chenevixite and luetheite |
|
Note: Luetheite-chenevixite series |
|
Locality: Humboldt mine, Patagonia, Arizona |
|
_database_code_amcsd 0014539 |
|
5.7012 5.1801 29.265 90 89.99 90 B2_1 |
|
atom x y z occ Uiso |
|
Cu1 .8659 .633 .1259 .0092 |
|
Cu2 .366 .646 .1245 .0100 |
|
AlM1 .122 .3848 .2145 .70 .0074 |
|
FeM1 .122 .3848 .2145 .30 .0074 |
|
AlM2 .625 .8860 .0343 .57 .0084 |
|
FeM2 .625 .8860 .0343 .43 .0084 |
|
As1 .8760 .6865 .9385 .0058 |
|
As2 .6176 .0923 .1886 .0087 |
|
O1 .857 .725 .9984 .0111 |
|
O2 .617 .020 .2421 .0231 |
|
O3 .865 .264 .1747 .0029 |
|
O4 .155 .553 .9245 .0474 |
|
O5 .886 .996 .9122 .0241 |
|
O6 .611 .821 .1574 .0175 |
|
O7 .646 .543 .9216 .0238 |
|
O8 .388 .279 .1754 .0125 |
|
OH1 .382 .552 .2555 .0344 |
|
OH2 .620 .215 .9997 .0173 |
|
OH3 .115 .682 .1713 .0087 |
|
OH4 .619 .549 .0808 .0405 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Chabazite-Ca |
|
Dent L S, Smith J V |
| |
Nature 181 (1958) 1794-1796 |
|
Crystal structure of chabazite, a molecular sieve |
|
Note: extra-framework cations not located |
|
_database_code_amcsd 0017695 |
|
9.4 9.4 9.4 94.3 94.3 94.3 R-3m |
|
atom x y z occ |
|
Al1 .34 .11 -.12 .32 |
|
Si1 .34 .11 -.12 .68 |
|
O1 .27 -.27 0 |
|
O2 .17 -.17 .5 |
|
O3 .25 .25 .9 |
|
O4 .03 .03 .35 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Raite |
|
Pluth J J, Smith J V, Pushcharovsky D Y, Semenov E I, Bram A, Riekel C, |
|
Weber H P, Broach R W |
| |
Proceedings of the National Academy of Sciences of the United States of America 94 (1997) 12263-12267 |
|
Third-generation synchrotron X-ray diffraction of 6-mue-m crystal of raite, |
|
~Na3Mn3Ti0.25Si8O20(OH)2*10(H2O) opens up new chemistry and physics of |
|
low-temperature minerals |
|
Locality: Yubileinaya pegmatite, Karnasurt Mountain, Lovozero massif, |
|
Kola Peninsula, Russia |
|
_database_code_amcsd 0015330 |
|
15.1 17.6 5.290 90 100.5 90 C2/m |
|
atom x y z occ Uiso |
|
Na1 .5 .2997 0 .019 |
|
Na2 .5 0 0 .040 |
|
Mn1 0 0 0 .013 |
|
Mn2 .5 .40289 .5 .017 |
|
Ti .5 .2039 .5 .113 .025 |
|
Si1 .31210 .41406 .0569 .010 |
|
Si2 .30524 .32828 .5497 .011 |
|
O1 .4198 .4133 .1184 .016 |
|
O2 .0882 .1816 .4077 .021 |
|
O3 .25 .25 .5 .028 |
|
OH4 .0678 0 .361 .020 |
|
O5 .2718 .5 .006 .012 |
|
O6 .2295 .1328 .2036 .013 |
|
O7 .2686 .3802 .2936 .014 |
|
Wat8 .4018 0 .304 .042 |
|
Wat9 .0720 .3992 .271 .054 |
|
Wat10 .4176 .2096 .201 .062 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ajoite |
|
Pluth J J, Smith J V |
| |
Proceedings of the National Academy of Sciences of the United States of America 99 (2002) 11002-11005 |
|
Arizona porphyry copper/hydrothermal deposits II: |
|
Crystal structure of ajoite, (K+Na)3Cu20Al3Si29O76(OH)16*~8H2O |
|
_database_code_amcsd 0015331 |
|
13.634 13.687 14.522 110.833 107.208 105.680 P-1 |
|
atom x y z occ Uiso |
|
K .4955 -.0269 .0001 .5 .38 |
|
Cu1 .0905 .2149 .4795 .06 |
|
Cu2 .2917 .1663 .4821 .06 |
|
Cu3 -.3123 .3137 .4739 .07 |
|
Cu4 -.1117 .2633 .4739 .07 |
|
Cu5 .6937 .0674 .4870 .07 |
|
Cu6 -.5122 .3618 .4779 .08 |
|
Cu7 .4904 .1143 .4814 .05 |
|
Cu8 .8985 .0236 .4971 .06 |
|
Cu9 .0948 .4663 .4917 .08 |
|
Cu10 .2895 .4106 .4811 .08 |
|
Si1 .6643 .3950 .7006 .05 |
|
Si2 .0701 .3064 .7035 .05 |
|
Si3 .4619 .4426 .7031 .07 |
|
Si4 .2748 .2604 .7058 .05 |
|
Si5 -.0713 .4667 .2873 .06 |
|
Si6 .1296 .4192 .2741 .08 |
|
Si7 .6719 .1773 .7118 .05 |
|
Si8 .7100 -.0524 .2641 .07 |
|
Si9 .5006 -.0103 .2554 .06 |
|
Si10 .8838 .1424 .7223 .06 |
|
Si11 -.2735 .2659 .2552 .07 |
|
Si12 -.2213 .0602 .1340 .5 .10 |
|
Al12 -.2213 .0602 .1340 .5 .10 |
|
Si13 .8941 .0292 .8708 .75 .09 |
|
Al13 .8941 .0292 .8708 .25 .09 |
|
Si14 .3420 .0763 .1332 .5 .11 |
|
Al14 .3420 .0763 .1332 .5 .11 |
|
Si15 .0095 .1594 .1263 .75 .10 |
|
Al15 .0095 .1594 .1263 .25 .10 |
|
Si16 -.4746 .3171 .2625 .07 |
|
O1 .0064 .2350 .5707 .06 |
|
O2 .2093 .1867 .5737 .06 |
|
O3 .6127 .0964 .5795 .08 |
|
O4 .7754 .0377 .3951 .09 |
|
OH5 .3784 .1511 .3979 .12 |
|
O6 .5675 .0819 .3852 .09 |
|
OH7 .4062 .1326 .5717 .10 |
|
OH8 .1812 .2064 .3988 .11 |
|
O9 -.2284 .2968 .3830 .14 |
|
OH10 .9850 .0041 .4113 .14 |
|
OH11 -.0152 .2624 .4004 .11 |
|
O12 .8203 .0566 .5921 .08 |
|
O13 -.4252 .3529 .3914 .11 |
|
OH14 .2084 .4287 .5734 .11 |
|
O15 -.0092 .5202 .4187 .08 |
|
O16 .6069 .3324 .5678 .08 |
|
O17 .4066 .3796 .5711 .07 |
|
OH18 .7972 .2725 .5554 .11 |
|
O19 .1816 .4601 .4041 .11 |
|
O20 .5889 .4500 .7500 .13 |
|
O21 .2109 .5035 .2467 .16 |
|
O22 .9944 .2541 .7561 .15 |
|
O23 -.1907 .3607 .2371 .16 |
|
O24 .7999 .1910 .7636 .15 |
|
O25 .6778 .3047 .7452 .15 |
|
O26 .2969 .0272 -.0006 .20 |
|
O27 -.0935 .5595 .2513 .16 |
|
O28 .9270 .0820 .7927 .18 |
|
O29 .6896 -.1836 .2402 .15 |
|
O30 -.2887 .1410 .1764 .17 |
|
O31 -.4690 .4287 .2449 .16 |
|
O32 -.3963 .2689 .2113 .12 |
|
O33 .0073 .4247 .2335 .16 |
|
O34 .9320 -.0756 .8510 .30 |
|
O35 .3984 -.1238 .2325 .14 |
|
O36 .1120 .2912 .2001 .19 |
|
O37 .4489 .0417 .1793 .12 |
|
O38 -.0901 .1485 .1699 .19 |
|
O39 .3887 .3713 .7466 .14 |
|
O40 .7808 -.0187 .2002 .16 |
|
O41 .5847 -.0557 .2126 .12 |
|
O42 .9606 .1315 .9971 .24 |
|
O43 .1918 .3038 .7518 .14 |
|
O44 -.6046 .2217 .1934 .17 |
|
O45 .7562 -.0253 .8291 .19 |
|
OH46 -.6211 .4054 .3988 .14 |
|
Wat1 .2462 .2448 -.0039 .73 |
|
Wat2 .1059 .3156 -.0031 .61 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Gismondine |
|
Artioli G, Rinaldi R, Kvick A, Smith J V |
| |
Zeolites 6 (1986) 361-366 |
|
Neutron diffraction structure refinement of the zeolite gismondine at 15 K |
|
Locality: synthetic |
|
Sample: T = 15 K |
|
_database_code_amcsd 0015867 |
|
10.011 10.614 9.853 90 93.11 90 P2_1/c |
|
atom x y z occ Uiso |
|
Ca .71243 .07174 .35977 .111 |
|
Al1 .09783 .11445 .16605 .059 |
|
Al2 .58866 .86492 .14799 .056 |
|
Si1 .41701 .11342 .18365 .052 |
|
Si2 .90696 .87029 .16244 .049 |
|
O1 .08594 .16268 .99653 .080 |
|
O2 .26410 .08016 .21490 .079 |
|
O3 .43831 .14684 .02648 .070 |
|
O4 .24580 .40345 .30058 .077 |
|
O5 .99985 .98818 .20919 .086 |
|
O6 .04313 .24651 .25317 .070 |
|
O7 .47039 .22764 .28039 .075 |
|
O8 .51143 .99265 .22922 .070 |
|
Ow1 .25843 .10659 .49653 .100 |
|
H11 .20848 .31767 .01194 .175 |
|
H12 .26257 .09735 .39871 .157 |
|
Ow2 .59508 .13096 .55060 .093 |
|
H21 .53278 .29830 .03790 .157 |
|
H22 .56213 .41867 .12553 .152 |
|
Ow3 .90921 .11782 .49859 .105 |
|
H13 .97987 .17930 .47756 .384 .153 |
|
H23 .94105 .42852 .07771 .197 |
|
H33 .96046 .30710 .00027 .616 .115 |
|
Ow4 .77553 .23209 .23491 .697 .114 |
|
H14 .72229 .28729 .17445 .613 .159 |
|
H24 .86970 .25232 .22989 .697 .153 |
|
H34 .65855 .27923 .19458 .084 .164 |
|
Ow5 .73447 .32137 .41318 .303 .128 |
|
H15 .76015 .15794 .00480 .303 .209 |
|
H25 .74585 .39881 .35918 .303 .191 |
|
Ow6 .77947 .19590 .16474 .303 .142 |
|
H16 .73394 .26797 .14126 .303 .217 |
|
H26 .87648 .22894 .19538 .303 .220 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
Multiple datasets can be concatenated into a single downloadable file by
selecting the datasets and then hitting the "Download Selected Data" button.
