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Epididymite |
 |
Gatta G D, Rotiroti N, McIntyre G J, Guastoni A, Nestola F |
| |
American Mineralogist 93 (2008) 1158-1165 |
|
New insights into the crystal chemistry of epididymite and eudidymite |
|
from Malosa, Malawi: A single-crystal neutron diffraction study |
|
Locality: Malosa, Malawi |
|
_database_code_amcsd 0004614 |
|
12.7334 13.6298 7.3467 90 90 90 Pnma |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Na .10285 .06934 .50192 .0266 .0377 .0220 .0201 -.0074 .0053 -.0015 |
|
Be .49472 -.00042 .34273 .0067 .0068 .0068 .0065 .0005 .0002 .0001 |
|
Si1 .15908 .1378 .01543 .0051 .0040 .0049 .0062 -.0008 .0001 -.0002 |
|
Si2 .3426 .13635 .73115 .0054 .0051 .0054 .0059 .0006 .0012 -.0007 |
|
Si3 .33173 .13741 .30525 .0059 .0065 .0055 .0058 .0010 -.0017 -.0002 |
|
O1 .12005 .25 .00001 .0139 .0136 .0039 .0241 0 -.0031 0 |
|
O2 .21704 .1224 .21004 .0118 .0084 .0162 .0109 -.0014 -.0049 .0005 |
|
O3 .06068 .06612 .00658 .0072 .0068 .0077 .0071 -.0034 -.0002 -.0003 |
|
O4 .23777 .11405 .84938 .0148 .0108 .0186 .0151 -.0026 .0078 -.0021 |
|
O5 .43489 .06457 .78946 .0090 .0100 .0093 .0076 .0042 .0004 -.0006 |
|
O6 .37761 .25 .76529 .0120 .0133 .0054 .0173 0 -.0032 0 |
|
O7 .30497 .12340 .52074 .0106 .0120 .0131 .0068 .0019 -.0009 -.0002 |
|
O8 .37000 .25 .26883 .0115 .0124 .0056 .0164 0 .0022 0 |
|
O9 .41552 .06300 .22624 .0095 .0113 .0094 .0077 .0045 -.0013 -.0006 |
|
OW .05713 .25 .48974 .0288 .0215 .0316 .0333 0 .0060 0 |
|
H1 .00647 .25 .58561 .0515 .044 .051 .059 0 .024 0 |
|
H2 .01340 .25 .38486 .0586 .060 .060 .055 0 -.015 0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Eudidymite |
|
Gatta G D, Rotiroti N, McIntyre G J, Guastoni A, Nestola F |
| |
American Mineralogist 93 (2008) 1158-1165 |
|
New insights into the crystal chemistry of epididymite and eudidymite |
|
from Malosa, Malawi: A single-crystal neutron diffraction study |
|
Locality: Malosa, Malawi |
|
_database_code_amcsd 0004615 |
|
12.6188 7.3781 13.9940 90 103.762 90 C2/c |
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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) |
|
Na .02899 .34078 .92853 .0260 .0256 .0299 .0241 -.0089 .0089 -.0102 |
|
Be .16817 .32317 .49710 .0067 .0068 .0058 .0073 -.0005 .0015 .00050 |
|
Si1 .20415 .01965 .64127 .0045 .0068 .0026 .0047 .0012 .0024 -.0004 |
|
Si2 .25166 .10250 .86648 .0050 .0058 .0037 .0051 .0010 .0005 -.0010 |
|
Si3 .02964 .09397 .36195 .0050 .0042 .0062 .0044 -.0006 .0007 -.0011 |
|
O1 .07277 .03247 .62614 .0108 .0073 .0108 .0148 .0019 .0038 -.0022 |
|
O2 .24036 .18030 .11540 .0127 .0191 .0038 .0159 -.0004 .0055 -.0023 |
|
O3 .24045 .16471 .57054 .0073 .0087 .0063 .0076 .0030 .0034 .0004 |
|
O4 .23677 .43859 .24484 .0122 .0149 .0167 .0051 -.0022 .0028 -.0009 |
|
O5 .15480 .49864 .05623 .0087 .0083 .0079 .0088 .0032 .0001 -.0011 |
|
O6 .12854 .05189 .87541 .0103 .0080 .0092 .0138 .0010 .0030 -.0029 |
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O7 0 .17321 .25 .0109 .0169 .0089 .0064 0 .0016 0 |
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O8 .05237 .25694 .43729 .0092 .0073 .0108 .0088 -.0039 .0004 -.0003 |
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H1 .0840 .4645 .7449 .5 .059 .042 .083 .050 -.001 .007 -.018 |
|
H2 -.0227 .5419 .7486 .5 .054 .064 .043 .055 .004 .016 .020 |
|
OW .01209 .43098 .74466 .5 |
|
|
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|
| |
|
Londonite |
|
Gatta G D, Vignola P, McIntyre G J, Diella V |
| |
American Mineralogist 95 (2010) 1467-1472 |
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On the crystal chemistry of londonite [(Cs,K,Rb)Al4Be5B11O28]: |
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a single-crystal neutron diffraction study at 300 and 20 K |
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Locality: Antsongombato Gem mine, Betafo district, Madagascar |
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Note: neutron diffraction study at T = 300 K |
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_database_code_amcsd 0017717 |
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7.3098 7.3098 7.3098 90 90 90 P-43m |
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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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Cs 0 0 0 .34 .023 |
|
K 0 0 0 .34 .023 |
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Rb 0 0 0 .17 .023 |
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Al .3608 .3608 .3608 .0020 .0020 .0020 .0020 -.0001 -.0001 -.0001 |
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Be1 .24835 .5 0 .12 .0028 .0031 .0030 .0022 0 0 -.0002 |
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B1 .24835 .5 0 .88 .0028 .0031 .0030 .0022 0 0 -.0002 |
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Be2 .25833 .74167 .25833 .97 .0036 .0036 .0036 .0036 .0001 -.0001 .0001 |
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B2 .25833 .74167 .25833 .03 .0036 .0036 .0036 .0036 .0001 -.0001 .0001 |
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O1 .38103 .61897 .38103 .0023 .0023 .0023 .0023 .0003 -.0003 .0003 |
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O2 .36350 .36350 .09976 .0039 .0045 .0045 .0027 .0007 .0003 .0003 |
|
O3 .39923 .86485 .13515 .0040 .0046 .0037 .0037 -.0004 .0004 .0001 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Londonite |
|
Gatta G D, Vignola P, McIntyre G J, Diella V |
| |
American Mineralogist 95 (2010) 1467-1472 |
|
On the crystal chemistry of londonite [(Cs,K,Rb)Al4Be5B11O28]: |
|
a single-crystal neutron diffraction study at 300 and 20 K |
|
Locality: Antsongombato Gem mine, Betafo district, Madagascar |
|
Note: neutron diffraction study at T = 20 K |
|
_database_code_amcsd 0017718 |
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7.3094 7.3094 7.3094 90 90 90 P-43m |
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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) |
|
Cs 0 0 0 .34 .010 |
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K 0 0 0 .34 .010 |
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Rb 0 0 0 .17 .010 |
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Al .3603 .3603 .3603 .0012 |
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Be1 .24846 .5 0 .12 .0012 |
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B1 .24846 .5 0 .88 .0012 |
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Be2 .74190 .25810 .25810 .97 .0012 |
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B2 .74190 .25810 .25810 .03 .0012 |
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O1 .38070 .61930 .38070 .0012 |
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O2 .36390 .36390 .10010 .0019 .0021 .0021 .0014 .0009 .0004 .0004 |
|
O3 .39899 .86510 .13490 .0024 .0023 .0025 .0025 -.0001 .0001 .0002 |
|
|
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View JMOL 3-D Structure
|
| |
|
Barrerite |
|
Meneghinello E, Alberti A, Cruciani G, Sacerdoti M, McIntyre G, |
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Ciambelli P, Rapascciuolo M T |
| |
European Journal of Mineralogy 12 (2000) 1123-1129 |
|
Single crystal neutron diffraction study of the natural zeolite barrerite |
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in its ND4-exchanged form |
|
_database_code_amcsd 0006847 |
|
13.601 18.232 17.810 90 90 90 Fmmm |
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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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SiT1 .3856 .3077 .3761 .7915 .027 .036 .040 0 -.002 -.002 |
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AlT1 .3856 .3077 .3761 .2085 .027 .036 .040 0 -.002 -.002 |
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SiT3 .3010 .4107 .5 .7915 .028 .035 .040 -.003 0 0 |
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AlT3 .3010 .4107 .5 .2085 .028 .035 .040 -.003 0 0 |
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SiT4 .3882 .1840 .5 .7915 .024 .037 .036 .006 0 0 |
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AlT4 .3882 .1840 .5 .2085 .024 .037 .036 .006 0 0 |
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SiT5 .25 .25 .25 .7915 .020 .057 .029 0 0 0 |
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AlT5 .25 .25 .25 .2085 .020 .057 .029 0 0 0 |
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O1 .3176 .3042 .3013 .046 .063 .055 -.011 -.015 .017 |
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O3 .3720 .2318 .4256 .041 .063 .058 -.009 -.008 .021 |
|
O4 .3563 .3799 .4247 .064 .059 .070 -.009 .024 -.020 |
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O7 .5 .3162 .3489 .032 .058 .061 0 0 -.003 |
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O8 .3153 .1138 .5 .033 .043 .075 -.005 0 0 |
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O9 .3093 .5 .5 .047 .037 .075 0 0 0 |
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O10 .5 .1506 .5 .023 .056 .054 0 0 0 |
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Wat1 .461 .122 .306 .21 .062 |
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Wat2 .5 .130 .307 .25 .036 |
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Wat3 .474 0 .431 .34 .14 |
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Wat4 .405 0 .386 .26 .11 |
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Wat6 .389 0 .319 .19 .07 |
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Wat8 .5 .5 .372 .058 .049 .13 0 0 0 |
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Wat11 .398 .094 .316 .15 .08 |
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NaC1 .5 0 .291 .10625 .03 |
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KC1 .5 0 .291 .03 .03 |
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MgC1 .5 0 .291 .0475 .03 |
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CaC1 .5 0 .291 .1625 .03 |
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BaC1 .5 0 .291 .0025 .03 |
|
NH4C2 .291 .058 .292 .00875 .13 |
|
ND42 .5 .090 .273 .12 .19 |
|
ND43 .337 .028 .234 .11 .12 |
|
ND44 .338 .068 .331 .15 .09 |
|
|
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View JMOL 3-D Structure
|
| |
|
Retgersite |
|
McIntyre G J, Ptasiewicz-Bak H, Olovsson I |
 |
Acta Crystallographica B46 (1990) 27-39 |
|
Bonding deformation and superposition effects in the |
|
electron density of tetragonal nickel sulfate hexadeuterate NiSO4*6D2O |
|
Sample: neutron refinement |
|
Note: anisoU's from ICSD |
|
_database_code_amcsd 0009837 |
|
6.7803 6.7803 18.288 90 90 90 P4_32_12 |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Ni -.2104 -.2104 0 .0095 .0102 .0102 .0081 -.0024 -.0015 .0015 |
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S -.7090 -.7090 0 .0101 .0076 .0076 .0150 .0017 -.0018 .0018 |
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O4 -.6217 -.6205 -.06589 .0255 .0395 .0182 .0189 -.0095 .0097 -.0010 |
|
O5 -.9229 -.6725 -.00020 .0228 .0118 .0205 .036 .0036 -.0022 -.0072 |
|
O1 -.1726 .0469 -.05257 .0229 .0269 .020 .0218 -.0124 -.0117 .0119 |
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O2 -.4701 -.2442 -.05628 .0159 .0109 .0132 .0235 -.0004 -.0040 .0000 |
|
O3 -.0655 -.3568 -.08475 .0150 .0169 .0154 .0127 .0020 .0006 -.0016 |
|
D11 -.0776 .1459 -.04018 .0272 .0237 .0224 .0354 -.0070 -.0042 .0033 |
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D12 .7511 .0839 -.09466 .0295 .0375 .0287 .0222 -.0015 -.0071 .0064 |
|
D21 .4334 -.1433 -.04725 .0306 .0216 .0276 .0426 .0082 -.0050 -.0007 |
|
D22 .4653 -.3723 -.05872 .0254 .0208 .0236 .0317 -.0063 -.0039 -.0029 |
|
D31 .0144 -.4643 -.06653 .0296 .0286 .0262 .0339 .0106 -.0008 .0013 |
|
D32 .0160 -.2716 -.11624 .0253 .0263 .0286 .0210 -.0011 .0061 .0010 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Retgersite |
|
McIntyre G J, Ptasiewicz-Bak H, Olovsson I |
|
Acta Crystallographica B46 (1990) 27-39 |
|
Bonding deformation and superposition effects in the |
|
electron density of tetragonal nickel sulfate hexadeuterate NiSO4*6D2O |
|
Sample: X-ray refinement |
|
_database_code_amcsd 0009838 |
|
6.7803 6.7803 18.288 90 90 90 P4_32_12 |
|
atom x y z Uiso |
|
Ni -.21039 -.21039 0 .0146 |
|
S -.70910 -.70910 0 .0167 |
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O4 -.61965 .37988 -.06604 .0318 |
|
O5 -.92339 .32770 -.00050 .0287 |
|
ODw1 -.17284 .04673 -.05278 .0301 |
|
ODw2 -.47011 -.24399 -.05617 .0225 |
|
ODw3 -.06596 .64363 -.08493 .0213 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Retgersite |
|
Ptasiewicz-Bak H, Olovsson I, McIntyre G J |
|
Acta Crystallographica B49 (1993) 192-201 |
|
Bonding deformation and superposition in the |
|
electron density of tetragonal NiSO4*6H2O at 25K |
|
Sample: T = 25 K, neutron refinement |
|
Note: anisoU's from ICSD |
|
_database_code_amcsd 0009870 |
|
6.7778 6.7778 18.176 90 90 90 P4_32_12 |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ni -.21245 -.21245 0 .0027 .0028 .0028 .0025 -.0003 .0000 .0000 |
|
S -.70911 -.70911 0 .0030 .0028 .0028 .0035 -.0003 .0003 -.0003 |
|
O4 -.61859 -.62248 -.06655 .0058 .0071 .0052 .0050 -.0013 .0022 .0003 |
|
O5 -.92505 -.67228 -.00159 .0053 .0032 .0053 .0073 .0007 -.0004 -.0004 |
|
O1 -.17388 .04476 -.05344 .0068 .0081 .0056 .0067 -.0024 -.0022 .0021 |
|
O2 -.47243 -.24605 -.05701 .0056 .0047 .0057 .0064 -.0001 -.0012 -.0007 |
|
O3 -.06757 -.35978 -.08493 .0052 .0057 .0051 .0050 .0005 .0003 -.0004 |
|
H11 .92220 .14593 -.04112 .0206 .0193 .0172 .0252 -.0067 -.0052 .0008 |
|
H12 .74951 .08165 -.09621 .0212 .0254 .0232 .0149 -.0010 -.0084 .0057 |
|
H21 -.57037 -.14552 -.05730 .0222 .0163 .0197 .0306 .0087 -.0001 -.0033 |
|
H22 .46394 .62418 -.05963 .0199 .0201 .0138 .0258 -.0049 -.0010 -.0022 |
|
H31 .01042 .53081 -.06586 .0202 .0219 .0163 .0223 .0078 -.0004 .0038 |
|
H32 .01639 .72461 -.11639 .0191 .0187 .0191 .0194 -.0037 .0056 .0039 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Retgersite |
|
Ptasiewicz-Bak H, Olovsson I, McIntyre G J |
|
Acta Crystallographica B49 (1993) 192-201 |
|
Bonding deformation and superposition in the |
|
electron density of tetragonal NiSO4*6H2O at 25K |
|
Sample: T = 25 K, X-ray refinement |
|
_database_code_amcsd 0009871 |
|
6.7778 6.7778 18.176 90 90 90 P4_32_12 |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ni -.21263 -.21263 0 .0034 .00340 .00340 .00330 -.00027 -.00006 .00006 |
|
S -.70930 -.70930 0 .0036 .00342 .00342 .00400 .00001 .00021 -.00021 |
|
O4 -.61859 -.62253 -.06657 .0069 .0056 .0057 .0081 .0001 -.0008 -.0009 |
|
O5 -.92513 -.67304 -.00160 .0064 .0065 .0064 .0056 .0007 .0005 .0002 |
|
ODw1 -.17382 .04447 -.05339 .0081 .0091 .0071 .0080 -.0028 -.0029 .0024 |
|
ODw2 -.47239 -.24597 -.05710 .0064 .0090 .0064 .0054 -.0011 .0022 .0006 |
|
ODw3 -.06753 -.35981 -.08595 .0061 .0039 .0066 .0089 .0009 .0000 -.0004 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
As Ga O4 |
| |
Philippot E, Armand P, Yot P, Cambon O, Goiffon A, McIntyre G, Bordet P |
| |
Journal of Solid State Chemistry 146 (1999) 114-123 |
|
Neutron and x-ray structure refinements between 15 and 1083 K of |
|
piezoelectric gallium arsenate, Ga As O4: temperature and pressure |
|
behavior compared with other alpha-quartz materials |
|
_cod_database_code 1009000 |
|
_database_code_amcsd 0016862 |
|
4.9940 4.9940 11.3871 90 90 120 P3_121 |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ga1 .44991 0 1/3 .00202 .00198 .00201 0 0 -.00009 |
|
As1 .44800 0 .8333 .00210 .00177 .00183 0 0 -.00009 |
|
O1 .39848 .31858 .38307 .00552 .00395 .00432 .00311 -.00111 -.00138 |
|
O2 .39674 .29595 .87152 .00574 .00372 .00446 .00327 -.00089 -.00109 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
As Ga O4 |
| |
Philippot E, Armand P, Yot P, Cambon O, Goiffon A, McIntyre G, Bordet P |
| |
Journal of Solid State Chemistry 146 (1999) 114-123 |
|
Neutron and x-ray structure refinements between 15 and 1083 K of |
|
piezoelectric gallium arsenate, Ga As O4: temperature and pressure |
|
behavior compared with other alpha-quartz materials |
|
_cod_database_code 1009001 |
|
_database_code_amcsd 0016863 |
|
4.9942 4.9942 11.3816 90 90 120 P3_121 |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ga1 .45092 0 1/3 .00865 .00740 .00711 0 0 -.00068 |
|
As1 .44933 0 .8333 .00807 .00641 .00656 0 0 -.00048 |
|
O1 .39910 .31683 .38363 .01784 .01311 .01145 .01064 -.00459 -.00442 |
|
O2 .39816 .29426 .87213 .01810 .01255 .01202 .01073 -.00471 -.00424 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
As Ga O4 |
| |
Philippot E, Armand P, Yot P, Cambon O, Goiffon A, McIntyre G, Bordet P |
| |
Journal of Solid State Chemistry 146 (1999) 114-123 |
|
Neutron and x-ray structure refinements between 15 and 1083 K of |
|
piezoelectric gallium arsenate, Ga As O4: temperature and pressure |
|
behavior compared with other alpha-quartz materials |
|
_cod_database_code 1009002 |
|
_database_code_amcsd 0016864 |
|
4.997 4.997 11.379 90 90 120 P3_121 |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ga1 .4516 0 1/3 .0083 .0090 .0081 0 0 -.0010 |
|
As1 .4494 0 .8333 .0096 .0062 .0068 0 0 .0003 |
|
O1 .3997 .3181 .3838 .023 .014 .011 .018 .006 .006 |
|
O2 .398 .2929 .8716 .015 .016 .014 .009 -.004 -.006 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
As Ga O4 |
| |
Philippot E, Armand P, Yot P, Cambon O, Goiffon A, McIntyre G, Bordet P |
| |
Journal of Solid State Chemistry 146 (1999) 114-123 |
|
Neutron and x-ray structure refinements between 15 and 1083 K of |
|
piezoelectric gallium arsenate, Ga As O4: temperature and pressure |
|
behavior compared with other alpha-quartz materials |
|
_cod_database_code 1009003 |
|
_database_code_amcsd 0016865 |
|
5.007 5.007 11.391 90 90 120 P3_121 |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ga1 .4523 0 1/3 .010 .011 .0099 0 0 -.0019 |
|
As1 .4496 0 .8333 .0123 .0083 .0079 0 0 .0007 |
|
O1 .400 .315 .3838 .019 .018 .016 .016 .004 .004 |
|
O2 .400 .293 .8720 .030 .025 .015 .019 -.008 -.008 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
As Ga O4 |
| |
Philippot E, Armand P, Yot P, Cambon O, Goiffon A, McIntyre G, Bordet P |
| |
Journal of Solid State Chemistry 146 (1999) 114-123 |
|
Neutron and x-ray structure refinements between 15 and 1083 K of |
|
piezoelectric gallium arsenate, Ga As O4: temperature and pressure |
|
behavior compared with other alpha-quartz materials |
|
_cod_database_code 1009004 |
|
_database_code_amcsd 0016866 |
|
5.011 5.011 11.388 90 90 120 P3_121 |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Ga1 .4521 0 1/3 .014 .013 .013 0 0 -.0017 |
|
As1 .4505 0 .8333 .0150 .0112 .0109 .0 0 .0002 |
|
O1 .400 .317 .3842 .030 .026 .019 .023 .007 .006 |
|
O2 .400 .291 .8725 .030 .020 .021 .019 -.007 -.009 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
As Ga O4 |
| |
Philippot E, Armand P, Yot P, Cambon O, Goiffon A, McIntyre G, Bordet P |
| |
Journal of Solid State Chemistry 146 (1999) 114-123 |
|
Neutron and x-ray structure refinements between 15 and 1083 K of |
|
piezoelectric gallium arsenate, Ga As O4: temperature and pressure |
|
behavior compared with other alpha-quartz materials |
|
_cod_database_code 1009005 |
|
_database_code_amcsd 0016867 |
|
5.017 5.017 11.401 90 90 120 P3_121 |
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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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Ga1 .4526 0 1/3 .018 .016 .015 0 0 -.0016 |
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As1 .4516 0 .8333 .0172 .0138 .0134 0 0 -.0002 |
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O1 .401 .315 .3844 .040 .027 .021 .027 .008 .010 |
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O2 .400 .291 .8724 .038 .031 .022 .024 -.009 -.011 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
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As Ga O4 |
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Philippot E, Armand P, Yot P, Cambon O, Goiffon A, McIntyre G, Bordet P |
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Journal of Solid State Chemistry 146 (1999) 114-123 |
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Neutron and x-ray structure refinements between 15 and 1083 K of |
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piezoelectric gallium arsenate, Ga As O4: temperature and pressure |
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behavior compared with other alpha-quartz materials |
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_cod_database_code 1009006 |
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_database_code_amcsd 0016868 |
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5.025 5.025 11.408 90 90 120 P3_121 |
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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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Ga1 .4533 0 1/3 .021 .019 .018 0 0 -.0012 |
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As1 .4522 0 .8333 .0208 .0163 .0158 0 0 -.0006 |
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O1 .401 .315 .3846 .046 .035 .025 .033 .010 .011 |
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O2 .402 .290 .8730 .042 .034 .026 .027 -.010 -.011 |
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|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
As Ga O4 |
| |
Philippot E, Armand P, Yot P, Cambon O, Goiffon A, McIntyre G, Bordet P |
| |
Journal of Solid State Chemistry 146 (1999) 114-123 |
|
Neutron and x-ray structure refinements between 15 and 1083 K of |
|
piezoelectric gallium arsenate, Ga As O4: temperature and pressure |
|
behavior compared with other alpha-quartz materials |
|
_cod_database_code 1009007 |
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_database_code_amcsd 0016869 |
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5.033 5.033 11.411 90 90 120 P3_121 |
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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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Ga1 .4537 0 1/3 .025 .02 .021 0 0 -.0018 |
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As1 .4531 0 .8333 .0233 .0188 .0183 0 0 -.0005 |
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O1 .401 .314 .3849 .052 .039 .027 .034 .012 .013 |
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O2 .402 .291 .8732 .051 .039 .030 .032 -.011 -.012 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
As Ga O4 |
| |
Philippot E, Armand P, Yot P, Cambon O, Goiffon A, McIntyre G, Bordet P |
| |
Journal of Solid State Chemistry 146 (1999) 114-123 |
|
Neutron and x-ray structure refinements between 15 and 1083 K of |
|
piezoelectric gallium arsenate, Ga As O4: temperature and pressure |
|
behavior compared with other alpha-quartz materials |
|
_cod_database_code 1009008 |
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_database_code_amcsd 0016870 |
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5.040 5.040 11.408 90 90 120 P3_121 |
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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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Ga1 .4542 0 1/3 .029 .02 .023 0 0 -.0021 |
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As1 .4539 0 .8333 .0262 .0217 .0211 0 0 -.0006 |
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O1 .401 .312 .3851 .060 .044 .035 .041 .012 .014 |
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O2 .402 .289 .8736 .059 .042 .034 .036 -.012 -.012 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
As Ga O4 |
| |
Philippot E, Armand P, Yot P, Cambon O, Goiffon A, McIntyre G, Bordet P |
| |
Journal of Solid State Chemistry 146 (1999) 114-123 |
|
Neutron and x-ray structure refinements between 15 and 1083 K of |
|
piezoelectric gallium arsenate, Ga As O4: temperature and pressure |
|
behavior compared with other alpha-quartz materials |
|
_cod_database_code 1009009 |
|
_database_code_amcsd 0016871 |
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5.051 5.051 11.421 90 90 120 P3_121 |
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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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Ga1 .4548 0 1/3 .032 .03 .026 0 0 -.0023 |
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As1 .4549 0 .8333 .0287 .023 .0233 0 0 -.0003 |
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O1 .400 .309 .3853 .0069 .048 .040 .047 .012 .017 |
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O2 .404 .289 .8736 .059 .046 .040 .035 -.014 -.014 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
As Ga O4 |
| |
Philippot E, Armand P, Yot P, Cambon O, Goiffon A, McIntyre G, Bordet P |
| |
Journal of Solid State Chemistry 146 (1999) 114-123 |
|
Neutron and x-ray structure refinements between 15 and 1083 K of |
|
piezoelectric gallium arsenate, Ga As O4: temperature and pressure |
|
behavior compared with other alpha-quartz materials |
|
_cod_database_code 1009010 |
|
_database_code_amcsd 0016872 |
|
5.059 5.059 11.424 90 90 120 P3_121 |
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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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Ga1 .4557 0 1/3 .03 .03 .029 0 0 -.0030 |
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As1 .4554 0 .8333 .0334 .025 .0264 0 0 -.0004 |
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O1 .403 .311 .3856 .081 .052 .045 .053 .013 .017 |
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O2 .404 .286 .8745 .068 .051 .045 .039 -.015 -.015 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
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| |
|
Ca0.27 Cu2.969 O7.73 Pb2 Sr1.968 Y0.73 |
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Chaillout C, Chmaissen O, Capponi J, Fournier T, McIntyre G, Marezio M |
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Physica C 175 (1991) 293-300 |
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The structure of superconducting Pb2 Sr2 Y0.73 Ca0.27 Cu3 O8 by single- |
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crystal neutron diffraction |
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_cod_database_code 1008713 |
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_database_code_amcsd 0016597 |
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5.3835 5.4091 15.784 90 90 90 Pman |
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atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Pb1 0 .5035 .38695 .020 .013 .0060 0 0 -.002 |
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Sr1 0 -.0010 .21959 .984 .011 .007 .0083 0 0 .006 |
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Ca1 0 0 0 .27 .013 .003 .0066 0 0 .006 |
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Y1 0 0 0 .73 .013 .003 .0066 0 0 .006 |
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Cu1 0 0 .5 .989 .16 .018 .0095 0 0 .002 |
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Cu2 0 .5010 .10597 .990 .006 .018 .0084 0 0 .003 |
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O1 0 .4955 .25177 .965 .012 .016 .0066 0 0 .004 |
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O2 0 -.0630 .3844 .900 .120 .0116 .0060 0 0 -.0009 |
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O3 .25 .25 .0943 .009 .005 .0146 .002 0 0 |
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O4 .25 .25 -.0951 .009 .005 .0146 .002 0 0 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
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