|
Lawsonite |
 |
Libowitzky E, Armbruster T |
 |
American Mineralogist 80 (1995) 1277-1285 |
|
Low-temperature phase transitions and the role of hydrogen bonds in lawsonite |
|
Sample: T = 110 K |
|
_database_code_amcsd 0001763 |
|
5.855 8.762 13.094 90 90 90 *P2_1cn |
|
.25 .25 0 |
|
atom x y z Biso |
|
Ca .0066 .33176 .25106 .311 |
|
Al .25 .24952 -.00036 .192 |
|
Ala .2458 .25214 .50131 .162 |
|
Si -.0031 .98003 .13181 .198 |
|
Sia -.0010 .97795 .36558 .205 |
|
O1 -.0076 .0499 .24891 .35 |
|
O2 .2752 .3731 .1192 .367 |
|
O2a .2675 .3818 .38584 .367 |
|
O2b .7237 .6235 .88203 .367 |
|
O2c .7239 .6281 .62160 .367 |
|
O3 .0024 .13682 .06297 .29 |
|
O3a -.0011 .13475 .43428 .32 |
|
O4a -.0007 .6320 .45967 .31 |
|
O4 -.0062 .6395 .05075 .38 |
|
O5 -.0130 .6094 .24811 .66 |
|
Hw -.004 .640 .183 2.8 |
|
Hwa .958 .689 .283 3.4 |
|
Hh .008 .539 .037 2.5 |
|
Hha .043 .576 .414 5.4 |
|
|
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|
| |
|
Lawsonite |
|
Libowitzky E, Armbruster T |
|
American Mineralogist 80 (1995) 1277-1285 |
|
Low-temperature phase transitions and the role of hydrogen bonds in lawsonite |
|
Sample: T = 155 K |
|
_database_code_amcsd 0001764 |
|
5.853 8.766 13.100 90 90 90 *Pmcn |
|
.25 .25 0 |
|
atom x y z Biso |
|
Ca 0 .33211 .25098 .409 |
|
Al .25 .25 0 .198 |
|
Ala .25 .25 .5 .226 |
|
Si 0 .98030 .13184 .232 |
|
Sia 0 .97837 .36563 .242 |
|
O1 0 .05004 .24891 .416 |
|
O2 .2756 .37319 .12012 .446 |
|
O2a .27153 .37979 .38414 .343 |
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O3 0 .1373 .06313 .34 |
|
O3a 0 .1355 .43421 .33 |
|
O4 0 .6402 .05104 .35 |
|
O4a 0 .6328 .45915 .43 |
|
O5 0 .6087 .24826 .89 |
|
Hw 0 .642 .187 1.9 |
|
Hwa 0 .678 .287 3.5 |
|
Hh 0 .541 .035 3.6 |
|
Hha 0 .571 .415 7.1 |
|
|
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|
| |
|
Lawsonite |
|
Libowitzky E, Armbruster T |
|
American Mineralogist 80 (1995) 1277-1285 |
|
Low-temperature phase transitions and the role of hydrogen bonds in lawsonite |
|
Sample: T = 233 K |
|
_database_code_amcsd 0001765 |
|
5.852 8.777 13.113 90 90 90 *Pmcn |
|
.25 .25 0 |
|
atom x y z Biso |
|
Ca 0 .33250 .25075 .553 |
|
Al .25 .25 0 .269 |
|
Ala .25 .25 .5 .283 |
|
Si 0 .98049 .13200 .285 |
|
Sia 0 .97895 .36589 .299 |
|
O1 0 .0498 .24919 .51 |
|
O2 .2749 .37470 .11942 .52 |
|
O2a .2716 .38008 .38420 .45 |
|
O3 0 .1375 .06359 .39 |
|
O3a 0 .1360 .43420 .42 |
|
O4 0 .6406 .05084 .44 |
|
O4a 0 .6346 .45757 .57 |
|
O5 0 .6089 .24855 1.19 |
|
Hw 0 .647 .187 3.4 |
|
Hwa 0 .677 .287 3.3 |
|
Hh 0 .555 .038 7.2 |
|
Hha 0 .571 .423 9.7 |
|
|
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|
| |
|
Lawsonite |
|
Libowitzky E, Armbruster T |
|
American Mineralogist 80 (1995) 1277-1285 |
|
Low-temperature phase transitions and the role of hydrogen bonds in lawsonite |
|
Sample: T = 295 K |
|
_database_code_amcsd 0001766 |
|
5.847 8.790 13.128 90 90 90 Cmcm |
|
atom x y z Biso |
|
Ca 0 .33321 .25 .694 |
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Al .25 .25 0 .341 |
|
Si 0 .98043 .13300 .348 |
|
O1 0 .0496 .25 .64 |
|
O2 .27263 .37884 .11693 .583 |
|
O3 0 .13758 .06497 .470 |
|
O4 0 .63922 .04793 .645 |
|
O5 0 .6093 .25 1.56 |
|
Hw 0 .660 .199 3.9 |
|
Hh 0 .559 .054 7.1 |
|
|
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View JMOL 3-D Structure
|
| |
|
Lawsonite |
|
Libowitzky E, Armbruster T |
|
American Mineralogist 80 (1995) 1277-1285 |
|
Low-temperature phase transitions and the role of hydrogen bonds in lawsonite |
|
Sample: T = 410 K |
|
_database_code_amcsd 0001767 |
|
5.851 8.799 13.136 90 90 90 Cmcm |
|
atom x y z Biso |
|
Ca 0 .33330 .25 .866 |
|
Al .25 .25 0 .422 |
|
Si 0 .98045 .13297 .408 |
|
O1 0 .0492 .25 .76 |
|
O2 .27274 .37907 .11683 .684 |
|
O3 0 .13763 .06521 .561 |
|
O4 0 .63952 .04797 .729 |
|
O5 0 .6097 .25 1.91 |
|
Hw 0 .661 .199 4.1 |
|
Hh 0 .563 .056 6.6 |
|
|
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View JMOL 3-D Structure
|
| |
|
Lawsonite |
|
Libowitzky E, Armbruster T |
|
American Mineralogist 80 (1995) 1277-1285 |
|
Low-temperature phase transitions and the role of hydrogen bonds in lawsonite |
|
Sample: T = 500 K |
|
_database_code_amcsd 0001768 |
|
5.857 8.810 13.150 90 90 90 Cmcm |
|
atom x y z Biso |
|
Ca 0 .33317 .25 1.176 |
|
Al .25 .25 0 .568 |
|
Si 0 .98025 .13294 .525 |
|
O1 0 .0485 .25 .99 |
|
O2 .27290 .37930 .11678 .860 |
|
O3 0 .13750 .06561 .738 |
|
O4 0 .63971 .04781 .900 |
|
O5 0 .6103 .25 2.47 |
|
Hw 0 .659 .198 3.6 |
|
Hh 0 .565 .045 7.7 |
|
|
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|
| |
|
Hennomartinite |
|
Libowitzky E, Armbruster T |
|
American Mineralogist 81 (1996) 9-18 |
|
Lawsonite-type phase transitions in hennomartinite, SrMn2[Si2O7](OH)2.H2O |
|
T = 22 C |
|
_database_code_amcsd 0001769 |
|
6.247 9.034 13.401 90 90 90 *P2_1cn |
|
.25 .25 0 |
|
atom x y z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Sr .01703 .31155 .2517 .0080 .0100 .0077 -.0009 .0029 .0003 |
|
Mn .2454 .2566 -.0051 .0056 .0046 .0047 .0003 -.0021 .0016 |
|
Mn1 .2482 .2508 .5023 .0056 .0046 .0047 .0003 -.0021 .0016 |
|
Si -.001 .9715 .1315 .0063 .0044 .0051 .0000 -.001 .001 |
|
Si1 -.004 .9670 .3667 .0063 .0044 .0051 .0000 -.001 .001 |
|
O1 -.0179 .0202 .2477 .012 .0095 .005 -.001 -.005 -.001 |
|
O2 .282 .372 .1130 .0088 .0073 .0065 -.0016 -.002 -.002 |
|
O21 .280 .379 .3915 .0088 .0073 .0065 -.0016 -.002 -.002 |
|
O22 -.287 -.3718 -.1171 .0088 .0073 .0065 -.0016 -.002 -.002 |
|
O23 -.294 -.3594 -.3752 .0088 .0073 .0065 -.0016 -.002 -.002 |
|
O3 .001 .128 .0746 .009 .0065 .0085 .0001 .001 -.001 |
|
O31 .011 .127 .4227 .009 .0065 .0085 .0001 .001 -.001 |
|
O4 -.001 .6368 .0462 .008 .0078 .0081 -.0007 .001 -.001 |
|
O41 -.017 .6269 .4631 .008 .0078 .0081 -.0007 .001 -.001 |
|
O5 -.025 .6082 .2475 .037 .021 .019 -.006 -.019 .000 |
|
HwL -.148 .626 .26 3.95 |
|
HwR -.148 .626 .24 3.95 |
|
Hw1L -.02 .642 .195 3.95 |
|
Hw1R -.02 .642 .305 3.95 |
|
HhL -.09 .61 .415 6.32 |
|
HhR -.09 .61 .085 6.32 |
|
Hh1L .03 .551 .030 6.32 |
|
Hh1R .03 .551 .470 6.32 |
|
|
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View JMOL 3-D Structure
|
| |
|
Hennomartinite |
|
Libowitzky E, Armbruster T |
|
American Mineralogist 81 (1996) 9-18 |
|
Lawsonite-type phase transitions in hennomartinite, SrMn2[Si2O7](OH)2.H2O |
|
T = 245 C |
|
_database_code_amcsd 0001770 |
|
6.255 9.067 13.431 90 90 90 Cmcm |
|
atom x y z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Sr 0 .31258 .25 .0227 .0220 .0144 0 0 0 |
|
Mn .25 .25 0 .0109 .0116 .0112 -.0004 .0001 -.0027 |
|
Si 0 .96991 .13224 .0120 .0090 .0082 0 0 0 |
|
O1 0 .0198 .25 .028 .022 .0077 0 0 0 |
|
O2 .2851 .3723 .11492 .0144 .0178 .0164 -.0039 .0018 -.0055 |
|
O3 0 .1275 .0768 .0216 .0115 .0148 0 0 .0038 |
|
O4 0 .6340 .0424 .0181 .0127 .0216 0 0 .0032 |
|
O5 .029 .6068 .25 .5 .05 .037 .025 0 0 0 |
|
Hw 0 .637 .198 4.74 |
|
Hh 0 .552 .046 7.11 |
|
|
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|
| |
|
Mozartite |
|
Nyfeler D, Hoffmann C, Armbruster T, Kunz M, Libowitzky E |
|
American Mineralogist 82 (1997) 841-848 |
|
Orthorhombic Jahn-Teller distortion and Si-OH in mozartite, CaMnO[SiO3OH]: A |
|
single-crystal X-ray, FTIR, and structure modeling study |
|
Sample: at T = 100 K |
|
_database_code_amcsd 0001931 |
|
5.837 7.211 8.693 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) |
|
Ca .02238 .37501 .67430 .0040 .0035 .0034 .0001 .0002 .0008 |
|
Mn .74729 .25758 -.00353 .00218 .00282 .0030 -.0003 .0004 -.0001 |
|
Si .5104 .63076 .8168 .0023 .0027 .0026 -.0006 -.0002 .0005 |
|
H .030 .583 .033 .04 |
|
O1 .4894 .4536 .9338 .0033 .0040 .0038 .0005 .0002 .0001 |
|
O2 .0741 .7006 .0619 .0061 .0034 .0051 -.0002 -.0009 -.0015 |
|
O3 .2708 .6578 .7220 .0025 .0042 .0034 .0008 -.0002 .0008 |
|
O4 .7379 .6217 .7067 .0036 .0056 .0034 .0011 .0001 .0006 |
|
O5 .0032 .3951 -.0601 .0031 .0038 .0047 -.0004 -.0008 .0003 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Mozartite |
|
Nyfeler D, Hoffmann C, Armbruster T, Kunz M, Libowitzky E |
|
American Mineralogist 82 (1997) 841-848 |
|
Orthorhombic Jahn-Teller distortion and Si-OH in mozartite, CaMnO[SiO3OH]: A |
|
single-crystal X-ray, FTIR, and structure modeling study |
|
Sample: at T = 300 K |
|
_database_code_amcsd 0001932 |
|
5.842 7.228 8.704 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) |
|
Ca .0219 .37462 .67420 .0090 .0072 .0059 .0006 0 .0016 |
|
Mn .7473 .25740 -.00342 .0040 .0059 .0049 -.0003 .0001 -.0004 |
|
Si .5102 .6301 .81659 .0037 .0054 .0050 .0003 0 0 |
|
H .030 .583 .042 .07 |
|
O1 .4898 .4535 .9332 .0064 .0070 .0066 .0003 .0005 .0006 |
|
O2 .0716 .7020 .0624 .0130 .0061 .0092 -.0004 .0010 -.0018 |
|
O3 .2714 .6573 .7222 .0045 .0076 .0070 .0004 -.0003 .0019 |
|
O4 .7373 .6223 .7068 .0057 .0089 .0063 .0020 .0007 .0008 |
|
O5 .0028 .3944 .9391 .0042 .0058 .0067 .0004 -.0012 .0014 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Mozartite |
|
Nyfeler D, Hoffmann C, Armbruster T, Kunz M, Libowitzky E |
|
American Mineralogist 82 (1997) 841-848 |
|
Orthorhombic Jahn-Teller distortion and Si-OH in mozartite, CaMnO[SiO3OH]: A |
|
single-crystal X-ray, FTIR, and structure modeling study |
|
Sample: at T = 500 K |
|
_database_code_amcsd 0001933 |
|
5.846 7.248 8.726 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) |
|
Ca .0210 .3746 .67425 .0156 .0125 .0085 .0008 .0004 .0019 |
|
Mn .7477 .25699 -.00342 .0058 .0083 .0059 -.0005 .0007 -.0004 |
|
Si .5096 .6290 .8163 .0072 .0082 .0069 -.0006 .0002 .0006 |
|
H .060 .579 .031 .08 |
|
O1 .4907 .4531 .9333 .0106 .0095 .0096 .001 .001 .0017 |
|
O2 .0676 .7026 .0627 .023 .010 .013 .0002 .001 -.0047 |
|
O3 .2721 .6552 .7219 .005 .016 .011 .0008 -.0015 .0009 |
|
O4 .7368 .6221 .7072 .012 .015 .007 .003 .0010 .0014 |
|
O5 .0027 .3933 -.0610 .0071 .0089 .010 -.001 -.002 .0005 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Henritermierite |
|
Armbruster T, Kohler T, Libowitzky E, Friedrich A, Miletich R, |
|
Kunz M, Medenbach O, Gutzmer J |
|
American Mineralogist 86 (2001) 147-158 |
|
Structure, compressibility, hydrogen bonding, and dehydration of the tetragonal |
|
Mn3+ hydrogarnet, henritermierite |
|
Sample: T = 100 K |
|
_database_code_amcsd 0002619 |
|
12.468 12.468 11.894 90 90 90 *I4_1/acd |
|
.5 .25 .125 |
|
atom x y z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Mn1 0 0 0 .967 .00299 .00320 .00265 .00041 -.00043 -.00043 |
|
Al1 0 0 0 .033 .00299 .00320 .00265 .00041 -.00043 -.00043 |
|
Ca1 .36177 0 .25 .0034 .0041 .0042 0 0 -.00074 |
|
Ca2 0 .25 .125 .00454 .00454 .0043 -.0011 0 0 |
|
Si1 .11595 0 .25 .0027 .0037 .0030 0 0 -.0004 |
|
O1 .29522 .71857 .09654 .0057 .0045 .0034 -.0005 .0002 -.0008 |
|
O2 .15985 .55463 .05400 .0047 .0050 .0049 -.0011 .0007 .0008 |
|
O3 .4427 .3601 .0219 .954 .0058 .0054 .0052 -.0006 .0013 -.0003 |
|
Si2 .5 .25 .125 .044 .4 |
|
H3 .432 .350 .083 .95 2.1 |
|
O3a .454 .347 .030 .044 .79 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Henritermierite |
|
Armbruster T, Kohler T, Libowitzky E, Friedrich A, Miletich R, |
|
Kunz M, Medenbach O, Gutzmer J |
|
American Mineralogist 86 (2001) 147-158 |
|
Structure, compressibility, hydrogen bonding, and dehydration of the tetragonal |
|
Mn3+ hydrogarnet, henritermierite |
|
Sample: T = 293 K |
|
_database_code_amcsd 0002620 |
|
12.489 12.489 11.909 90 90 90 *I4_1/acd |
|
.5 .25 .125 |
|
atom x y z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Mn1 0 0 0 .967 .00571 .00572 .00478 .00100 -.00063 -.00075 |
|
Al1 0 0 0 .033 .00571 .00572 .00478 .00100 -.00063 -.00075 |
|
Ca1 .36180 0 .25 .00605 .00740 .00775 0 0 -.00111 |
|
Ca2 0 .25 .125 .00918 .00918 .0072 -.00300 0 0 |
|
Si1 .11599 0 .25 .0045 .0057 .0046 0 0 -.00035 |
|
O1 .29485 .71842 .09651 .0094 .0070 .0056 -.0009 .0003 -.0011 |
|
O2 .15990 .55480 .05381 .0071 .0085 .0074 -.0018 .0008 .0012 |
|
O3 .44271 .36023 .02146 .947 .0093 .0071 .0083 -.0014 .0022 -.0007 |
|
Si2 .5 .25 .125 .047 .6 |
|
H3 .433 .354 .080 .95 4.6 |
|
O3a .456 .346 .036 .044 .79 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Henritermierite |
|
Armbruster T, Kohler T, Libowitzky E, Friedrich A, Miletich R, |
|
Kunz M, Medenbach O, Gutzmer J |
|
American Mineralogist 86 (2001) 147-158 |
|
Structure, compressibility, hydrogen bonding, and dehydration of the tetragonal |
|
Mn3+ hydrogarnet, henritermierite |
|
Sample: P = 8.6 GPa |
|
_database_code_amcsd 0002621 |
|
12.1577 12.1577 11.6919 90 90 90 *I4_1/acd |
|
.5 .25 .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) |
|
Mn1 0 0 0 .00133 .00149 .00164 .00018 -.00015 .00009 |
|
Ca1 .36427 0 .25 .00149 .00172 .00190 0 0 .00009 |
|
Ca2 0 .25 .125 .00172 .00172 .00173 -.00090 0 0 |
|
Si1 .11789 0 .25 .947 .74 |
|
O1 .29942 .71776 .09575 .91 |
|
O2 .15909 .55218 .05617 .86 |
|
O3 .44546 .35596 .02735 .76 |
|
Si2 .5 .25 .125 .047 .8 |
|
H3 .433 .354 .08 .95 5.0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Henritermierite |
|
Armbruster T, Kohler T, Libowitzky E, Friedrich A, Miletich R, |
|
Kunz M, Medenbach O, Gutzmer J |
|
American Mineralogist 86 (2001) 147-158 |
|
Structure, compressibility, hydrogen bonding, and dehydration of the tetragonal |
|
Mn hydrogarnet, henritermierite |
|
Sample: T = 293 K after heating to 800 K |
|
_database_code_amcsd 0002622 |
|
12.1225 12.1225 12.1225 90 90 90 Ia-3d |
|
atom x y z occ Biso |
|
Mn1 0 0 0 1.33 |
|
Mn2 .312 .062 3/8 .044 .79 |
|
Ca 0 .25 .125 1.42 |
|
Si1 3/8 0 .25 .81 .9 |
|
O .4627 -.0487 .1540 2.0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Leonite |
|
Hertweck B, Giester G, Libowitzky E |
|
American Mineralogist 86 (2001) 1282-1292 |
|
The crystal structures of the low-temperature phases of leonite-type compounds, |
|
K2Me(SO4)2.4H2O (Me=Mg,Mn,Fe) |
|
Sample: K2Mg(SO4)2.4H2O, T = 100 K |
|
_database_code_amcsd 0002727 |
|
11.778 9.469 9.851 90 95.26 90 P2_1/a |
|
atom x y z Uiso |
|
K1 .16666 .26914 .23925 .0085 |
|
K2 .16772 -.25681 .25944 .0081 |
|
Mg1 0 0 0 .0057 |
|
Mg2 0 .5 .5 .0053 |
|
S1 .20787 .50544 -.04393 .0050 |
|
S2 .21302 -.00636 -.48126 .0048 |
|
O1A -.1550 .3704 .1172 .0087 |
|
O1B .1627 .3740 -.1116 .0094 |
|
O2A .1495 .0919 -.3993 .0088 |
|
O2B .1803 -.1532 -.4547 .0097 |
|
O3 .1685 .0114 .0555 .0116 |
|
O4 .1827 .5079 .0981 .0115 |
|
O5 .1636 .5110 .4377 .0075 |
|
O6 .1901 .0237 .3723 .0099 |
|
Ow1A -.0353 .3398 .3598 .0079 |
|
Ow1B .0451 .3424 -.3583 .0081 |
|
Ow2 -.0053 .2190 -.0118 .0113 |
|
Ow3 .0153 -.0103 -.2096 .0112 |
|
H1A -.075 .276 .395 .022 |
|
H2A -.077 .355 .282 .032 |
|
H1B .076 .269 -.387 .020 |
|
H2B .083 .359 -.281 .038 |
|
H3A -.052 .270 .023 .030 |
|
H3B .045 .270 -.036 .033 |
|
H4 .068 .008 -.257 .021 |
|
H5 -.042 -.012 -.265 .019 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Leonite |
|
Hertweck B, Giester G, Libowitzky E |
|
American Mineralogist 86 (2001) 1282-1292 |
|
The crystal structures of the low-temperature phases of leonite-type compounds, |
|
K2Me(SO4)2.4H2O (Me=Mg,Mn,Fe) |
|
Sample: K2Mg(SO4)2.4H2O, T = 170 K |
|
_database_code_amcsd 0002728 |
|
11.780 9.486 19.730 90 95.23 90 *I2/a |
|
.25 .25 .5 |
|
atom x y z Uiso |
|
K1 -.16787 .26888 -.12018 .0132 |
|
K2 .16701 .25821 .12922 .0124 |
|
Mg1 0 -.00112 0 .0080 |
|
Mg2 0 .5 .25 .0073 |
|
S1 .20754 .49638 -.02192 .0074 |
|
S2 .21271 .00706 -.24073 .0072 |
|
O1A -.1581 .3747 .05556 .0134 |
|
O1B .1600 -.3706 -.05912 .0132 |
|
O2A .1504 -.0923 -.20014 .0136 |
|
O2B .1784 .1527 -.22726 .0150 |
|
O3 .1688 -.0009 .02694 .0186 |
|
O4 .1812 .4912 .04870 .0173 |
|
O5 .1641 .4918 .21902 .0113 |
|
O6 .1902 .0228 .18618 .0149 |
|
Ow1A .0376 .3429 -.17806 .0113 |
|
Ow1B .0430 -.3403 -.18099 .0112 |
|
Ow2A 0 .2185 0 .0150 |
|
Ow2B 0 -.2196 0 .0187 |
|
Ow3 .0142 -.0017 -.10481 .0171 |
|
H1A .077 .280 -.195 .020 |
|
H2A .078 .360 -.139 .037 |
|
H1B .074 -.272 -.195 .021 |
|
H2B .083 -.356 -.142 .033 |
|
H3A .049 .271 -.015 .036 |
|
H3B .050 -.274 -.015 .044 |
|
H4 .065 -.015 -.129 .035 |
|
H5 -.041 .007 -.132 .026 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Leonite |
|
Hertweck B, Giester G, Libowitzky E |
|
American Mineralogist 86 (2001) 1282-1292 |
|
The crystal structures of the low-temperature phases of leonite-type compounds, |
|
K2Me(SO4)2.4H2O (Me=Mg,Mn,Fe) |
|
Sample: K2Mg(SO4)2.4H2O, T = 293 K |
|
_database_code_amcsd 0002729 |
|
11.769 9.539 9.889 90 95.31 90 C2/m |
|
atom x y z occ Uiso |
|
K .16767 .26354 .24969 .0261 |
|
Mg1 0 0 0 .0140 |
|
Mg2 0 .5 .5 .0130 |
|
S1 .20760 .5 -.04326 .0131 |
|
S2 .21123 0 -.48090 .0130 |
|
O1 .1591 .3736 -.1137 .0234 |
|
O2A .1521 .0980 -.4009 .5 .0243 |
|
O2B .1737 .1467 -.4516 .5 .0265 |
|
O3 .1690 0 .0541 .0312 |
|
O4 .1819 .5 .0974 .0316 |
|
O5 .1652 .5 .4390 .0206 |
|
O6 .1887 .0234 .3735 .5 .0254 |
|
Ow1 .0400 .3428 -.3586 .0190 |
|
Ow2 0 .2183 0 .0273 |
|
Ow3 .0149 0 -.2088 .0291 |
|
H1 .075 .277 -.388 .033 |
|
H2 .079 .359 -.282 .041 |
|
H3 .047 .271 -.027 .050 |
|
H4 .068 0 -.256 .069 |
|
H5 -.039 0 -.260 .036 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Leonite |
|
Hertweck B, Giester G, Libowitzky E |
|
American Mineralogist 86 (2001) 1282-1292 |
|
The crystal structures of the low-temperature phases of leonite-type compounds, |
|
K2Me(SO4)2.4H2O (Me=Mg,Mn,Fe) |
|
Sample: K2Mn(SO4)2.4H2O, T = 110 K |
|
_database_code_amcsd 0002730 |
|
12.031 9.531 9.902 90 95.02 90 P2_1/a |
|
atom x y z Uiso |
|
K1 .16965 .26768 .23973 .0096 |
|
K2 .16992 -.25782 .25852 .0093 |
|
Mn1 0 0 0 .0059 |
|
Mn2 0 .5 .5 .0057 |
|
S1 .20732 .50477 -.04519 .0059 |
|
S2 .21252 -.00747 -.48027 .0057 |
|
O1A -.1534 .3724 .1163 .0103 |
|
O1B .1633 .3739 -.1112 .0112 |
|
O2A .1493 .0908 -.4002 .0102 |
|
O2B .1791 -.1528 -.4545 .0110 |
|
O3 .1725 .0127 .0611 .0149 |
|
O4 .1853 .5062 .0973 .0125 |
|
O5 .1674 .5089 .4342 .0090 |
|
O6 .1931 .0227 .3741 .0108 |
|
Ow1A -.0342 .3316 .3537 .0094 |
|
Ow1B .0431 .3347 -.3516 .0096 |
|
Ow2 -.0051 .2279 -.0131 .0145 |
|
Ow3 .0111 -.0103 -.2198 .0133 |
|
H1A -.070 .271 .387 .020 |
|
H2A -.074 .351 .275 .029 |
|
H1B .074 .265 -.380 .021 |
|
H2B .081 .352 -.279 .032 |
|
H3A -.049 .280 .025 .031 |
|
H3B .043 .274 -.037 .034 |
|
H4 .060 .008 -.267 .026 |
|
H5 -.044 -.014 -.271 .023 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Leonite |
|
Hertweck B, Giester G, Libowitzky E |
|
American Mineralogist 86 (2001) 1282-1292 |
|
The crystal structures of the low-temperature phases of leonite-type compounds, |
|
K2Me(SO4)2.4H2O (Me=Mg,Mn,Fe) |
|
Sample: K2Mn(SO4)2.4H2O, T = 185 K |
|
_database_code_amcsd 0002731 |
|
12.035 9.549 19.839 90 94.99 90 *I2/a |
|
.25 .25 .5 |
|
atom x y z Uiso |
|
K1 -.16978 .26685 -.12080 .0157 |
|
K2 .17013 .25936 .12839 .0152 |
|
Mn1 0 -.00086 0 .0089 |
|
Mn2 0 .5 .25 .0086 |
|
S1 .20701 .49730 -.02242 .0088 |
|
S2 .21207 .00710 -.24013 .0087 |
|
O1A -.1579 -.3747 -.05551 .0167 |
|
O1B .1591 -.3718 -.05816 .0166 |
|
O2A .1505 -.0926 -.20093 .0211 |
|
O2B .1769 .1514 -.22669 .0230 |
|
O3 .1726 -.0008 .03002 .0240 |
|
O4 .1841 .4934 .04827 .0207 |
|
O5 .1676 .4943 .21728 .0133 |
|
O6 .1931 .0199 .18716 .0203 |
|
Ow1A .0370 .3347 -.17515 .0139 |
|
Ow1B .0407 -.3330 -.17715 .0137 |
|
Ow2A 0 .2271 0 .0195 |
|
Ow2B 0 -.2276 0 .0251 |
|
Ow3 .0098 -.0021 -.10993 .0208 |
|
H1A .074 .277 -.192 .031 |
|
H2A .076 .352 -.137 .030 |
|
H1B .071 -.271 -.192 .030 |
|
H2B .082 -.349 .138 .029 |
|
H3A .043 .276 -.016 .040 |
|
H3B .043 -.278 -.015 .041 |
|
H4 .056 -.013 -.134 .035 |
|
H5 -.046 .006 -.136 .042 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Leonite |
|
Hertweck B, Giester G, Libowitzky E |
|
American Mineralogist 86 (2001) 1282-1292 |
|
The crystal structures of the low-temperature phases of leonite-type compounds, |
|
K2Me(SO4)2.4H2O (Me=Mg,Mn,Fe) |
|
Sample: K2Mn(SO4)2.4H2O, T = 293 K |
|
_database_code_amcsd 0002732 |
|
12.017 9.594 9.949 90 95.03 90 C2/m |
|
atom x y z occ Uiso |
|
K .17022 .26326 .24936 .0281 |
|
Mn1 0 0 0 .0154 |
|
Mn2 0 .5 .5 .0149 |
|
S1 .20695 .5 -.04418 .0150 |
|
S2 .21077 0 -.47979 .0150 |
|
O1 .1588 .3743 -.1129 .0274 |
|
O2A .1519 .0973 -.4013 .5 .0271 |
|
O2B .1723 .1457 -.4520 .5 .0299 |
|
O3 .1728 0 .0594 .0381 |
|
O4 .1841 .5 .0965 .0355 |
|
O5 .1686 .5 .4354 .0232 |
|
O6 .1918 .0236 .3754 .5 .0289 |
|
Ow1 .0387 .3351 -.3519 .0222 |
|
Ow2 0 .2267 0 .0333 |
|
Ow3 .0104 0 -.2194 .0329 |
|
H1 .072 .276 -.379 .033 |
|
H2 .079 .349 -.274 .037 |
|
H3 .043 .272 -.030 .041 |
|
H4 .061 0 -.257 .060 |
|
H5 -.041 0 -.272 .058 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Mereiterite |
|
Hertweck B, Giester G, Libowitzky E |
|
American Mineralogist 86 (2001) 1282-1292 |
|
The crystal structures of the low-temperature phases of leonite-type compounds, |
|
K2Me(SO4)2.4H2O (Me=Mg,Mn,Fe) |
|
Sample: K2Fe(SO4)2.4H2O, T = 185 K |
|
_database_code_amcsd 0002733 |
|
11.834 9.502 9.913 90 94.87 90 P2_1/a |
|
atom x y z Uiso |
|
K1 .16871 .26936 .23932 .0146 |
|
K2 .16905 -.25715 .25871 .0139 |
|
Fe1 0 0 0 .0084 |
|
Fe2 0 .5 .5 .0078 |
|
S1 .20725 .50503 -.04538 .0086 |
|
S2 .21392 -.00657 -.48176 .0079 |
|
O1A -.1511 .3725 .1152 .0158 |
|
O1B .1611 .3738 -.1093 .0173 |
|
O2A .1499 .0899 -.4000 .0150 |
|
O2B .1819 -.1529 -.4566 .0168 |
|
O3 .1716 .0127 .0671 .0217 |
|
O4 .1885 .5075 .0977 .0191 |
|
O5 .1637 .5111 .4366 .0126 |
|
O6 .1934 .0244 .3737 .0163 |
|
Ow1A -.0350 .3342 .3572 .0130 |
|
Ow1B .0451 .3377 -.3552 .0134 |
|
Ow2 -.0060 .2203 -.0141 .0195 |
|
Ow3 .0139 -.0121 -.2141 .0191 |
|
H1A -.070 .278 .391 .026 |
|
H2A -.073 .352 .277 .035 |
|
H1B .074 .269 -.383 .021 |
|
H2B .083 .356 -.278 .036 |
|
H3A -.047 .270 .021 .031 |
|
H3B .043 .267 -.039 .034 |
|
H4 .067 .007 -.263 .035 |
|
H5 -.040 -.015 -.268 .032 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Mereiterite |
|
Hertweck B, Giester G, Libowitzky E |
|
American Mineralogist 86 (2001) 1282-1292 |
|
The crystal structures of the low-temperature phases of leonite-type compounds, |
|
K2Me(SO4)2.4H2O (Me=Mg,Mn,Fe) |
|
Sample: K2Fe(SO4)2.4H2O, T = 293 K |
|
_database_code_amcsd 0002734 |
|
11.837 9.547 9.939 90 94.88 90 C2/m |
|
atom x y z occ Uiso |
|
K .16890 .26351 .24913 .0270 |
|
Fe1 0 0 0 .0143 |
|
Fe2 0 .5 .5 .0130 |
|
S1 .20733 .5 -.04466 .0143 |
|
S2 .21291 0 -.48145 .0139 |
|
O1 .1567 .3740 -.1119 .0272 |
|
O2A .1526 .0950 -.4014 .5 .0254 |
|
O2B .1765 .1481 -.4540 .5 .0290 |
|
O3 .1716 0 .0656 .0365 |
|
O4 .1880 .5 .0974 .0335 |
|
O5 .1645 .5 .4373 .0218 |
|
O6 .1929 .0240 .3742 .5 .0267 |
|
Ow1 .0399 .3374 -.3554 .0211 |
|
Ow2 0 .2204 0 .0317 |
|
Ow3 .0129 0 -.2145 .0321 |
|
H1 .072 .276 -.385 .039 |
|
H2 .079 .354 -.279 .045 |
|
H3 .044 .269 -.032 .046 |
|
H4 .065 0 -.258 .061 |
|
H5 -.043 0 -.268 .057 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Sursassite |
|
Nagashima M, Akasaka M, Minakawa T, Libowitzky E, Armbruster T |
| |
American Mineralogist 94 (2009) 1440-1449 |
|
Sursassite: hydrogen bonding, cation order, and pumpellyite intergrowth |
|
Locality: Falotta, Switzerland |
|
Sample Number: 1 |
|
_database_code_amcsd 0004986 |
|
8.7201 5.8053 9.8075 90 109.011 90 P2_1/m |
|
atom x y z occ |
|
Mn1 .16884 .25 .31355 |
|
Mn2 .27223 .25 .67531 |
|
Al1 .5 0 .5 |
|
Al2 .5 0 0 |
|
Al3 0 .5 0 |
|
Si1 .30787 .75 .19109 |
|
Si2 .20691 .75 .80740 |
|
Si3 .15557 .75 .49480 |
|
O1 .2608 .5139 .5013 |
|
O2 .1916 .5248 .1631 |
|
O3 .3146 .5180 .8332 |
|
O4 .4148 .75 .0810 |
|
O5 .4491 .75 .3517 |
|
O6 .0844 .25 .9289 |
|
O7 .4379 .25 .3690 |
|
O8 .0718 .75 .8926 |
|
O9 .0902 .75 .6360 |
|
O10 -.0103 .75 .3573 |
|
O11 .4114 .25 .0713 |
|
H6A .05 .25 .8235 .5 |
|
H6B .203 .25 .952 .5 |
|
H7 .454 .25 .275 |
|
H11A .294 .25 .052 .5 |
|
H11B .40 .254 .168 .25 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Sursassite |
|
Nagashima M, Akasaka M, Minakawa T, Libowitzky E, Armbruster T |
| |
American Mineralogist 94 (2009) 1440-1449 |
|
Sursassite: hydrogen bonding, cation order, and pumpellyite intergrowth |
|
Locality: New Brunswick, Canada |
|
Sample Number: 2 |
|
_database_code_amcsd 0004987 |
|
8.709 5.7939 9.779 90 108.953 90 P2_1/m |
|
atom x y z |
|
Mn1 .1700 .25 .3131 |
|
Mn2 .2717 .25 .6748 |
|
Al1 .5 0 .5 |
|
Al2 .5 0 0 |
|
Al3 0 .5 0 |
|
Si1 .3072 .75 .1917 |
|
Si2 .2065 .75 .8067 |
|
Si3 .1545 .75 .4941 |
|
O1 .2601 .5132 .5005 |
|
O2 .1907 .5246 .1630 |
|
O3 .3142 .5177 .8332 |
|
O4 .4141 .75 .0807 |
|
O5 .4487 .75 .3515 |
|
O6 .0848 .25 .9294 |
|
O7 .4373 .25 .3690 |
|
O8 .0714 .75 .8935 |
|
O9 .0893 .75 .6366 |
|
O10 -.0112 .75 .3565 |
|
O11 .4121 .25 .0728 |
|
H6A .06 .25 .824 |
|
H7 .44 .25 .269 |
|
H11A .2932 .25 .034 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Sursassite |
|
Nagashima M, Akasaka M, Minakawa T, Libowitzky E, Armbruster T |
| |
American Mineralogist 94 (2009) 1440-1449 |
|
Sursassite: hydrogen bonding, cation order, and pumpellyite intergrowth |
|
Locality: Kamisugai, Japan |
|
Sample Number: 3 |
|
_database_code_amcsd 0004988 |
|
8.7278 5.8065 9.8121 90 109.060 90 P2_1/m |
|
atom x y z |
|
Mn1 .1706 .25 .31322 |
|
Mn2 .2763 .25 .67528 |
|
Al1 .5 0 .5 |
|
Al2 .5 0 0 |
|
Al3 0 .5 0 |
|
Si1 .3071 .75 .1906 |
|
Si2 .2071 .75 .8072 |
|
Si3 .1532 .75 .4952 |
|
O1 .2566 .5130 .5004 |
|
O2 .1908 .5258 .1628 |
|
O3 .3151 .5191 .8328 |
|
O4 .4142 .75 .0800 |
|
O5 .4492 .75 .3492 |
|
OH6 .0841 .25 .9283 |
|
OH7 .4373 .25 .3682 |
|
O8 .0726 .75 .8938 |
|
O9 .0886 .75 .6369 |
|
O10 -.0131 .75 .3569 |
|
OH11 .4106 .25 .0696 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Sursassite |
|
Nagashima M, Akasaka M, Minakawa T, Libowitzky E, Armbruster T |
| |
American Mineralogist 94 (2009) 1440-1449 |
|
Sursassite: hydrogen bonding, cation order, and pumpellyite intergrowth |
|
Locality: Kamogawa, Japan |
|
Sample Number: 4 |
|
_database_code_amcsd 0004989 |
|
8.7065 5.7978 9.7946 90 108.938 90 P2_1/m |
|
atom x y z occ |
|
Mn1 .16902 .25 .31367 |
|
Mn2 .27275 .25 .67567 |
|
Al1 .5 0 .5 |
|
Al2 .5 0 0 |
|
Al3 0 .5 0 |
|
Si1 .3071 .75 .1913 |
|
Si2 .2067 .75 .8080 |
|
Si3 .1554 .75 .4950 |
|
O1 .2607 .5138 .5017 |
|
O2 .1907 .5248 .1628 |
|
O3 .3145 .5180 .8339 |
|
O4 .4152 .75 .0820 |
|
O5 .4484 .75 .3521 |
|
O6 .0843 .25 .9291 |
|
O7 .4381 .25 .3684 |
|
O8 .0720 .75 .8943 |
|
O9 .0899 .75 .6370 |
|
O10 -.0107 .75 .3575 |
|
O11 .4119 .25 .0717 |
|
H6A .06 .25 .824 .5 |
|
H6B .199 .25 .94 .5 |
|
H7 .44 .25 .268 |
|
H11A .297 .25 .06 .5 |
|
H11B .43 .25 .176 .5 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Sursassite |
|
Nagashima M, Akasaka M, Minakawa T, Libowitzky E, Armbruster T |
| |
American Mineralogist 94 (2009) 1440-1449 |
|
Sursassite: hydrogen bonding, cation order, and pumpellyite intergrowth |
|
Locality: Molinello, Italy |
|
Sample Number: 5 |
|
_database_code_amcsd 0004990 |
|
8.6982 5.7887 9.7777 90 108.918 90 P2_1/m |
|
atom x y z occ |
|
Mn1 .16738 .25 .31398 |
|
Mn2 .26707 .25 .67527 |
|
Al1 .5 0 .5 |
|
Al2 .5 0 0 |
|
Al3 0 .5 0 |
|
Si1 .3078 .75 .1925 |
|
Si2 .2069 .75 .8078 |
|
Si3 .1573 .75 .4944 |
|
O1 .2654 .5140 .5027 |
|
O2 .1916 .5238 .1637 |
|
O3 .3143 .5174 .8342 |
|
O4 .4154 .75 .0823 |
|
O5 .4482 .75 .3542 |
|
O6 .0848 .25 .9295 |
|
O7 .4390 .25 .3692 |
|
O8 .0717 .75 .8940 |
|
O9 .0912 .75 .6363 |
|
O10 -.0074 .75 .3574 |
|
O11 .4129 .25 .0738 |
|
H6A .05 .25 .824 .5 |
|
H6B .201 .25 .94 .5 |
|
H7 .325 .25 .31 |
|
H11A .295 .25 .05 .5 |
|
H11B .40 .25 .168 .5 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Sursassite |
|
Nagashima M, Akasaka M, Minakawa T, Libowitzky E, Armbruster T |
| |
American Mineralogist 94 (2009) 1440-1449 |
|
Sursassite: hydrogen bonding, cation order, and pumpellyite intergrowth |
|
Locality: Molinello, Italy |
|
Sample Number: 6 |
|
_database_code_amcsd 0004991 |
|
8.716 5.799 9.794 90 108.985 90 P2_1/m |
|
atom x y z |
|
Mn1 .1699 .25 .3132 |
|
Mn2 .2716 .25 .6753 |
|
Al1 .5 0 .5 |
|
Al2 .5 0 0 |
|
Al3 0 .5 0 |
|
Si1 .3072 .75 .1919 |
|
Si2 .2064 .75 .8076 |
|
Si3 .1545 .75 .4945 |
|
O1 .2617 .514 .5015 |
|
O2 .1912 .525 .1639 |
|
O3 .3134 .521 .8328 |
|
O4 .414 .75 .0805 |
|
O5 .448 .75 .351 |
|
OH6 .085 .25 .9288 |
|
OH7 .438 .25 .3695 |
|
O8 .0732 .75 .8939 |
|
O9 .0901 .75 .6376 |
|
O10 -.008 .75 .3568 |
|
OH11 .413 .25 .0723 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Sursassite |
|
Nagashima M, Akasaka M, Minakawa T, Libowitzky E, Armbruster T |
| |
American Mineralogist 94 (2009) 1440-1449 |
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Sursassite: hydrogen bonding, cation order, and pumpellyite intergrowth |
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Locality: Gambatesa, Italy |
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Sample Number: 7 |
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_database_code_amcsd 0004992 |
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8.715 5.7981 9.798 90 108.879 90 P2_1/m |
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atom x y z |
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Mn1 .1677 .25 .3142 |
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Mn2 .2693 .25 .6760 |
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Al1 .5 0 .5 |
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Al2 .5 0 0 |
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Al3 0 .5 0 |
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Si1 .3074 .75 .1923 |
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Si2 .2066 .75 .8077 |
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Si3 .1566 .75 .4947 |
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O1 .2638 .5135 .5027 |
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O2 .1912 .5245 .1631 |
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O3 .3146 .5184 .8353 |
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O4 .4161 .75 .0829 |
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O5 .4459 .75 .3532 |
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OH6 .0845 .25 .9291 |
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O7 .4391 .25 .3679 |
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O8 .0719 .75 .8934 |
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O9 .0921 .75 .6375 |
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O10 -.0078 .75 .3571 |
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O11 .4130 .25 .0731 |
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H7 .45 .25 .27 |
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H11B .48 .25 .176 |
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Liversidgeite |
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Elliott P, Giester G, Libowitzky E, Kolitsch U |
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American Mineralogist 95 (2010) 397-404 |
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Description and crystal structure of liversidgeite, Zn6(PO4)4*7H2O, |
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a new mineral from Broken Hill, New South Wales, Australia |
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Locality: Block 14 Opencut, Broken Hill, New South Wales, Australia |
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_database_code_amcsd 0005033 |
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8.299 9.616 12.175 71.68 82.02 80.18 P-1 |
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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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Zn1 .03028 .40116 .12441 .0119 .0105 .0141 .0102 -.0015 -.0002 -.0042 |
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Zn2 .42699 .39460 .12045 .01177 .0121 .0102 .0114 -.0008 -.0005 -.0025 |
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Zn3 .92638 .12078 .38843 .0117 .0105 .0136 .0095 -.0016 .0008 -.0021 |
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Zn4 .52516 .13951 .39429 .0129 .0120 .0128 .0120 .0006 -.0008 -.0053 |
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Zn5 .81612 .40022 .49691 .0132 .0163 .0131 .0100 -.0032 .0012 -.0037 |
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Zn6 .64560 .33973 .74866 .0177 .0205 .0182 .0149 -.0082 -.0032 .0033 |
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P1 .2086 .6991 .02141 .0078 .0079 .0081 .0075 -.0025 -.0008 -.0011 |
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P2 .6794 .4369 .28472 .0077 .0084 .0063 .0080 -.0013 .0010 -.0028 |
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P3 .1753 .3613 .36516 .0074 .0089 .0071 .0062 -.0016 .0009 -.0031 |
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P4 .2910 .9158 .37199 .0073 .0067 .0079 .0071 -.0021 .0012 -.0026 |
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O1 .0677 .6148 .0218 .0132 .015 .014 .009 -.001 .001 -.003 |
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O2 .2031 .8396 -.0822 .0130 .009 .013 .014 -.002 .001 .000 |
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O3 .3744 .6021 .0098 .0119 .011 .012 .010 -.001 .007 -.004 |
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O4 .1947 .7373 .1365 .0138 .018 .013 .010 -.001 -.002 -.004 |
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O5 .8043 .4742 .1804 .0162 .012 .025 .009 -.002 .005 -.004 |
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O6 .6928 .5217 .3695 .0177 .023 .016 .014 -.003 -.004 -.004 |
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O7 .7035 .2698 .3497 .0105 .008 .012 .012 -.002 .002 -.007 |
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O8 .5050 .4795 .2414 .0127 .010 .015 .014 -.007 .003 -.002 |
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O9 .3076 .2489 .4275 .0121 .014 .009 .008 .0039 -.003 .000 |
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O10 .1726 .5127 .3821 .0176 .026 .012 .017 -.009 .001 -.004 |
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O11 .2020 .3805 .2346 .0103 .010 .014 .007 -.0022 .0004 -.006 |
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O12 .0069 .3072 .4133 .0102 .011 .013 .008 -.004 .0022 -.005 |
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O13 .2963 .0072 .2447 .0128 .017 .013 .010 -.002 -.001 -.006 |
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O14 .1269 .9595 .4349 .0119 .012 .012 .012 -.004 .001 -.003 |
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O15 .4312 .9409 .4301 .0096 .011 .009 .009 -.0027 .0020 -.006 |
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O16 .3041 .7509 .3821 .0113 .013 .011 .009 -.002 .003 -.006 |
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O17 .0070 .1697 .2131 .0137 .015 .015 .012 -.003 -.001 -.006 |
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H1 -.078 .148 .190 .02 |
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H2 .108 .124 .202 .06 |
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O18 .2664 .3276 .0254 .0133 .012 .015 .010 -.001 -.002 -.001 |
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H3 .293 .232 .039 .05 |
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H4 .259 .380 -.050 .04 |
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O19 .7807 .9662 .3748 .0143 .015 .010 .014 .004 .002 -.007 |
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H5 .824 .952 .309 .03 |
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H6 .768 .882 .431 .05 |
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O20 .5167 .1782 .2098 .0144 .013 .011 .017 .001 .002 -.006 |
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H7 .444 .117 .212 .08 |
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H8 .613 .173 .171 .10 |
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O21 .4575 .2074 .8254 .0389 .035 .030 .047 -.012 .019 -.009 |
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H9 .495 .128 .886 .16 |
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H10 .412 .180 .771 .17 |
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O22 .8697 .7764 .2441 .0396 .039 .033 .047 -.017 .009 -.005 |
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H11 .827 .689 .280 .09 |
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H12 .977 .749 .222 .07 |
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O23 .2714 .0512 .0136 .064 .134 .039 .033 -.018 .010 -.046 |
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H13 .253 -.006 -.031 .09 |
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H14 .216 .018 .085 .10 |
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Perovskite |
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Beran A, Libowitzky E |
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The Canadian Mineralogist 34 (1996) 803-809 |
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A single-crystal infrared spectroscopic and X-ray-diffraction study of untwinned |
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San Benito perovskite containing OH groups |
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_database_code_amcsd 0005501 |
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5.380 5.440 7.639 90 90 90 Pbnm |
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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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Ti 0 .5 0 .0059 .0052 .0045 .0000 .0000 .00025 |
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Ca .00648 .0356 .25 .0082 .0083 .0079 .0016 0 0 |
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O1 .5711 -.0161 .25 .0082 .0086 .0045 .0002 0 0 |
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O2 .2897 .2888 .0373 .0065 .0060 .0095 .0020 -.0008 -.0010 |
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Jankovicite |
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Libowitzky E, Giester G, Tillmanns E |
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European Journal of Mineralogy 7 (1995) 479-487 |
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The crystal structure of jankovicite, Tl5Sb9(As,Sb)4S22 |
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_database_code_amcsd 0006589 |
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7.393 8.711 17.58 103.81 91.81 109.51 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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Tl1 .3120 .2507 .3768 .0369 .0240 .0338 .0453 .0047 .0018 .0046 |
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Tl2 .7621 .3538 .8118 .0479 .0336 .0505 .0462 .0067 -.0055 .0008 |
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Tl3 .2085 .0696 .0266 .5 .0381 .0289 .0337 .044 .0051 .0011 .0046 |
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Sb1 .2986 .0734 .0177 .5 .0259 .017 .028 .025 .0020 -.0016 .0016 |
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Sb2 .7111 .2253 .1907 .0247 .0255 .0237 .0220 .0066 .0017 .0041 |
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Sb3 .5861 .2099 .5903 .0239 .0192 .0260 .0198 .0019 -.0015 .0028 |
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Sb4 .2379 .1789 .7954 .0273 .0269 .0232 .0259 .0043 -.0012 .0026 |
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Sb5 .8406 .2038 .4062 .0326 .0185 .0415 .0288 .0069 -.0003 -.0016 |
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As1 .7423 .4474 .0262 4/5 .0261 .0232 .0225 .027 .0035 -.0007 .0030 |
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Sb1 .7423 .4474 .0262 1/5 .0261 .0232 .0225 .027 .0035 -.0007 .0030 |
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As2 .1321 .3286 .6123 2/3 .0253 .0234 .0218 .0256 .0042 -.0010 .0028 |
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Sb2 .1321 .3286 .6123 1/3 .0253 .0234 .0218 .0256 .0042 -.0010 .0028 |
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S1 .9892 .1432 .6890 .0258 .019 .028 .023 .0003 -.003 .0043 |
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S2 .2753 .0380 .5113 .0234 .017 .024 .022 .0018 -.002 .0016 |
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S3 .9685 .1033 .2018 .0271 .021 .022 .034 .0039 .001 .0053 |
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S4 .9157 .3190 .0857 .0250 .023 .029 .021 .007 .002 .0053 |
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S5 .4459 .4257 .6738 .0241 .019 .023 .024 .0026 .001 .0010 |
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S6 .0738 .2732 .9087 .0282 .033 .023 .023 .005 .001 .0016 |
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S7 .5112 .5970 .9038 .0448 .031 .050 .053 .013 .013 .014 |
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S8 .5105 .0670 .9087 .0386 .035 .038 .024 -.008 -.004 .003 |
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S9 .5592 .0395 .3113 .0247 .022 .027 .017 .002 -.000 .0015 |
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S10 .9681 .4545 .3210 .0242 .022 .022 .022 .0035 -.001 .0007 |
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S11 .3007 .6122 .5072 .0241 .023 .025 .018 .0034 .003 .0013 |
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Hemimorphite |
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Libowitzky E, Kohler T, Armbruster T, Rossman G R |
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European Journal of Mineralogy 9 (1997) 803-810 |
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Proton disorder in dehydrated hemimorphite - IR spectroscopy |
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and X-ray structure refinement at low and ambient temperatures |
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T = 110 K |
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_database_code_amcsd 0006696 |
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8.181 10.841 5.081 90 90 90 Imm2 |
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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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Zn .78969 .84232 0 .00475 .00602 .00367 .00458 -.00075 -.00007 .00008 |
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Si 0 .85672 .4908 .00384 .0052 .0026 .0037 0 0 -.0003 |
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O1 .8362 .7964 .3649 .0060 .0086 .0065 .0052 -.0036 -.0008 .0008 |
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O2 0 .8416 .8084 .0060 .0067 .0066 .0049 0 0 .0004 |
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O3 .6826 0 .9453 .0129 .0075 .0044 .0267 0 -.0007 0 |
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O4 0 0 .3967 .0066 .0102 .0026 .0071 0 0 0 |
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H3 .69 0 .759 .5 .05 |
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H3' .569 0 .98 .5 .05 |
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| Download AMC data (View Text File)
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Hemimorphite |
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Libowitzky E, Kohler T, Armbruster T, Rossman G R |
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European Journal of Mineralogy 9 (1997) 803-810 |
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Proton disorder in dehydrated hemimorphite - IR spectroscopy |
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and X-ray structure refinement at low and ambient temperatures |
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T = 293 K |
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_database_code_amcsd 0006697 |
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8.191 10.824 5.088 90 90 90 Imm2 |
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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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Zn .79052 .84184 0 .00926 .01076 .00916 .00756 -.00181 -.0002 .00024 |
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Si 0 .85625 .4917 .00635 .0079 .0059 .0053 0 0 .0004 |
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O1 .8371 .7960 .3645 .0120 .0141 .0141 .0080 -.0068 -.0024 .0026 |
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O2 0 .8402 .8074 .0104 .0100 .0154 .0059 0 0 .0009 |
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O3 .6842 0 .9490 .0206 .0153 .0101 .036 0 -.0042 0 |
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O4 0 0 .3992 .0119 .0186 .0048 .0124 0 0 0 |
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H3 .65 0 .772 .5 .05 |
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H3' .569 0 .94 .5 .05 |
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Andradite |
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Armbruster T, Birrer J, Libowitzky E, Beran A |
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European Journal of Mineralogy 10 (1998) 907-921 |
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Crystal chemistry of Ti-bearing andradites |
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Note: sample KAIS |
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Locality: Baden-Wurtemburg, Germany |
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_database_code_amcsd 0006754 |
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12.122 12.122 12.122 90 90 90 Ia-3d |
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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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CaX 0 1/4 1/8 .965 .0089 .0103 .0103 .0062 .0030 0 0 |
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MnX 0 1/4 1/8 .008 .0089 .0103 .0103 .0062 .0030 0 0 |
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NaX 0 1/4 1/8 .006 .0089 .0103 .0103 .0062 .0030 0 0 |
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MgX 0 1/4 1/8 .021 .0089 .0103 .0103 .0062 .0030 0 0 |
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MgY 0 0 0 .0205 .00687 .0069 .0069 .0069 .0003 .0003 .0003 |
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AlY 0 0 0 .112 .00687 .0069 .0069 .0069 .0003 .0003 .0003 |
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TiY 0 0 0 .297 .00687 .0069 .0069 .0069 .0003 .0003 .0003 |
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FeY 0 0 0 .5705 .00687 .0069 .0069 .0069 .0003 .0003 .0003 |
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SiZ 3/8 0 1/4 .819 .0068 .0063 .0070 .0070 0 0 0 |
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TiZ 3/8 0 1/4 .066 .0068 .0063 .0070 .0070 0 0 0 |
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FeZ 3/8 0 1/4 .115 .0068 .0063 .0070 .0070 0 0 0 |
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O .0379 .04811 .65379 .0104 .0130 .0094 .0088 -.0017 .0025 -.0007 |
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| Download AMC data (View Text File)
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Andradite |
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Armbruster T, Birrer J, Libowitzky E, Beran A |
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European Journal of Mineralogy 10 (1998) 907-921 |
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Crystal chemistry of Ti-bearing andradites |
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Note: sample KB166 |
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Locality: Baden-Wurtemburg, Germany |
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_database_code_amcsd 0006755 |
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12.122 12.122 12.122 90 90 90 Ia-3d |
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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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CaX 0 1/4 1/8 .9547 .0101 .0116 .0116 .0071 .0031 0 0 |
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MnX 0 1/4 1/8 .0083 .0101 .0116 .0116 .0071 .0031 0 0 |
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NaX 0 1/4 1/8 .0063 .0101 .0116 .0116 .0071 .0031 0 0 |
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NiX 0 1/4 1/8 .0007 .0101 .0116 .0116 .0071 .0031 0 0 |
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KX 0 1/4 1/8 .0003 .0101 .0116 .0116 .0071 .0031 0 0 |
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MgX 0 1/4 1/8 .0297 .0101 .0116 .0116 .0071 .0031 0 0 |
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MgY 0 0 0 .0115 .00809 .0081 .0081 .0081 .0003 .0003 .0003 |
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AlY 0 0 0 .111 .00809 .0081 .0081 .0081 .0003 .0003 .0003 |
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VY 0 0 0 .072 .00809 .0081 .0081 .0081 .0003 .0003 .0003 |
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TiY 0 0 0 .31 .00809 .0081 .0081 .0081 .0003 .0003 .0003 |
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FeY 0 0 0 .4955 .00809 .0081 .0081 .0081 .0003 .0003 .0003 |
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SiZ 3/8 0 1/4 .786 .0080 .0074 .0083 .0083 0 0 0 |
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TiZ 3/8 0 1/4 .069 .0080 .0074 .0083 .0083 0 0 0 |
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FeZ 3/8 0 1/4 .145 .0080 .0074 .0083 .0083 0 0 0 |
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O .03800 .04804 .65369 .0118 .0146 .0106 .0104 -.0018 .0026 -.0003 |
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Andradite |
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Armbruster T, Birrer J, Libowitzky E, Beran A |
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European Journal of Mineralogy 10 (1998) 907-921 |
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Crystal chemistry of Ti-bearing andradites |
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Note: sample NZALA |
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Locality: N'Zala, Atlas mountains, Morocco |
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_database_code_amcsd 0006756 |
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12.105 12.105 12.105 90 90 90 Ia-3d |
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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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CaX 0 1/4 1/8 .965 .00765 .0088 .0088 .0054 .0023 0 0 |
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MnX 0 1/4 1/8 .008 .00765 .0088 .0088 .0054 .0023 0 0 |
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NaX 0 1/4 1/8 .006 .00765 .0088 .0088 .0054 .0023 0 0 |
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MgX 0 1/4 1/8 .021 .00765 .0088 .0088 .0054 .0023 0 0 |
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MgY 0 0 0 .0205 .00577 .00577 .00577 .00577 .00027 .00027 .00027 |
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AlY 0 0 0 .112 .00577 .00577 .00577 .00577 .00027 .00027 .00027 |
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TiY 0 0 0 .297 .00577 .00577 .00577 .00577 .00027 .00027 .00027 |
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FeY 0 0 0 .5705 .00577 .00577 .00577 .00577 .00027 .00027 .00027 |
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SiZ 3/8 0 1/4 .9147 .0058 .0053 .0061 .0061 0 0 0 |
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TiZ 3/8 0 1/4 .0363 .0058 .0053 .0061 .0061 0 0 0 |
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FeZ 3/8 0 1/4 .049 .0058 .0053 .0061 .0061 0 0 0 |
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O .03859 .04828 .65440 .0090 .0108 .0085 .0077 -.0007 .0015 -.0005 |
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| Download AMC data (View Text File)
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|
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Andradite |
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Armbruster T, Birrer J, Libowitzky E, Beran A |
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European Journal of Mineralogy 10 (1998) 907-921 |
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Crystal chemistry of Ti-bearing andradites |
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Note: sample ZER1 |
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Locality: Zermatt, Valais, Switzerland |
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_database_code_amcsd 0006757 |
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12.060 12.060 12.060 90 90 90 Ia-3d |
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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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CaX 0 1/4 1/8 .973 .00711 .0080 .0080 .0053 .0016 0 0 |
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MnX 0 1/4 1/8 .004 .00711 .0080 .0080 .0053 .0016 0 0 |
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NaX 0 1/4 1/8 .001 .00711 .0080 .0080 .0053 .0016 0 0 |
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MgX 0 1/4 1/8 .016 .00711 .0080 .0080 .0053 .0016 0 0 |
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FeX 0 1/4 1/8 .006 .00711 .0080 .0080 .0053 .0016 0 0 |
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AlY 0 0 0 .139 .00502 .0050 .0050 .0050 .00003 .00003 .00003 |
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TiY 0 0 0 .164 .00502 .0050 .0050 .0050 .00003 .00003 .00003 |
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FeY 0 0 0 .697 .00502 .0050 .0050 .0050 .00003 .00003 .00003 |
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SiZ 3/8 0 1/4 .0050 .0044 .0052 .0052 0 0 0 |
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O .03888 .04815 .65452 .0080 .0086 .0083 .0073 -.0003 .0006 .0000 |
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|
| Download AMC data (View Text File)
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Andradite |
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Armbruster T, Birrer J, Libowitzky E, Beran A |
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European Journal of Mineralogy 10 (1998) 907-921 |
|
Crystal chemistry of Ti-bearing andradites |
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Note: sample SCHAFF |
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Locality: Schaffhausen area, Switzerland |
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_database_code_amcsd 0006758 |
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12.038 12.038 12.038 90 90 90 Ia-3d |
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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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CaX 0 1/4 1/8 .978 .0079 .0092 .0092 .0053 .0025 0 0 |
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MnX 0 1/4 1/8 .016 .0079 .0092 .0092 .0053 .0025 0 0 |
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NaX 0 1/4 1/8 .004 .0079 .0092 .0092 .0053 .0025 0 0 |
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MgX 0 1/4 1/8 .002 .0079 .0092 .0092 .0053 .0025 0 0 |
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MgY 0 0 0 .025 .00719 .0072 .0072 .0072 .0000 .0000 .0000 |
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AlY 0 0 0 .248 .00719 .0072 .0072 .0072 .0000 .0000 .0000 |
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VY 0 0 0 .028 .00719 .0072 .0072 .0072 .0000 .0000 .0000 |
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TiY 0 0 0 .112 .00719 .0072 .0072 .0072 .0000 .0000 .0000 |
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FeY 0 0 0 .587 .00719 .0072 .0072 .0072 .0000 .0000 .0000 |
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SiZ 3/8 0 1/4 .931 .0055 .0051 .0057 .0057 0 0 0 |
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TiZ 3/8 0 1/4 .025 .0055 .0051 .0057 .0057 0 0 0 |
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FeZ 3/8 0 1/4 .044 .0055 .0051 .0057 .0057 0 0 0 |
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O .0386 .0478 .6540 .0087 .0092 .0091 .0078 -.0002 .0005 .0006 |
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|
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Andradite |
|
Armbruster T, Birrer J, Libowitzky E, Beran A |
| |
European Journal of Mineralogy 10 (1998) 907-921 |
|
Crystal chemistry of Ti-bearing andradites |
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Note: sample NAMIB |
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Locality: Okahandja, Namibia |
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_database_code_amcsd 0006759 |
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11.764 11.764 11.764 90 90 90 Ia-3d |
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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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CaX 0 1/4 1/8 .5294 .00796 .0096 .0096 .0048 .0019 0 0 |
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FeX 0 1/4 1/8 .238 .00796 .0096 .0096 .0048 .0019 0 0 |
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MnX 0 1/4 1/8 .2303 .00796 .0096 .0096 .0048 .0019 0 0 |
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NaX 0 1/4 1/8 .0003 .00796 .0096 .0096 .0048 .0019 0 0 |
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MgX 0 1/4 1/8 .002 .00796 .0096 .0096 .0048 .0019 0 0 |
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AlY 0 0 0 .8489 .0051 .0051 .0051 .0051 .0017 .0017 .0017 |
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TiY 0 0 0 .0075 .0051 .0051 .0051 .0051 .0017 .0017 .0017 |
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FeY 0 0 0 .1436 .0051 .0051 .0051 .0051 .0017 .0017 .0017 |
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SiZ 3/8 0 1/4 .0050 .0063 .0044 .0044 0 0 0 |
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O .03693 .04666 .65247 .0083 .0106 .0078 .0064 .0015 -.0006 .0005 |
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|
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Groutite |
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Kohler T, Armbruster T, Libowitzky E |
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Journal of Solid State Chemistry 133 (1997) 486-500 |
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Hydrogen bonding and Jahn-Teller distortion in groutite, alpha-MnOOH, |
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and manganite, gamma-MnOOH, and their relations to the manganese |
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dioxides ramsdellite and pyrolusite |
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Locality: Nchwaning Mine, Kalahari manganese field, Republic of South Africa |
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_database_code_amcsd 0013941 |
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10.667 2.871 4.554 90 90 90 Pnma |
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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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Mn .14014 .25 -.05014 .00616 .00696 .00534 .00620 0 .00099 0 |
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O1 -.18652 .25 .2989 .0074 .0082 .0067 .0073 0 .0017 0 |
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O2 -.07017 .25 -.1947 .0074 .0087 .0076 .0058 0 -.0001 0 |
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H -.099 .25 .641 .038 |
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Manganite |
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Kohler T, Armbruster T, Libowitzky E |
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Journal of Solid State Chemistry 133 (1997) 486-500 |
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Hydrogen bonding and Jahn-Teller distortion in groutite, alpha-MnOOH, |
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and manganite, gamma-MnOOH, and their relations to the manganese |
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dioxides ramsdellite and pyrolusite |
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Locality: Nchwaning Mine, Kalahari manganese field, Republic of South Africa |
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Note: Uiso corrected |
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_database_code_amcsd 0013942 |
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5.304 5.277 5.304 90 114.38 90 P2_1/c |
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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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Mn -.23684 .01033 .75464 .0063 .00451 .00564 .00477 .00070 -.00209 -.00056 |
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O2 .8752 .1256 .1206 .0061 .0058 .0067 .0064 .0007 .0030 -.0008 |
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O1 .3749 .1238 .6279 .0083 .0061 .0062 .0066 .0001 -.0035 -.0004 |
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H .284 .027 .725 .029 |
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Plimerite |
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Elliot P, Kolitsch U, Giester G, Libowitzky E, McCammon C, Pring A, Birch W D, Brugger J |
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Mineralogical Magazine 73 (2009) 131-148 |
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Description and crystal structure of a new mineral - plimerite, ZnFe3+4(PO4)3(OH)5 - the |
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Zn-analogue of rockbridgeite and frondelite, from Broken Hill, New South Wales, Australia |
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Locality: Broken Hill, New South Wales, Australia |
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_database_code_amcsd 0014590 |
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13.865 16.798 5.151 90 90 90 Bbmm |
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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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FeM1 0 .5 0 .0091 .0095 .0074 .0103 0 0 -.0004 |
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ZnM2 .06888 .65849 0 .58 .0168 .0158 .0086 .0259 0 0 -.0005 |
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FeM2 .06888 .65849 0 .42 .0168 .0158 .0086 .0259 0 0 -.0005 |
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FeM3 .32193 .63906 .2323 .94 .0087 .0095 .0068 .0097 .0001 .0014 -.0007 |
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AlM3 .32193 .63906 .2323 .06 .0087 .0095 .0068 .0097 .0001 .0014 -.0007 |
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P1 .14325 .54388 .5 .0096 .0091 .0056 .0141 0 0 -.0004 |
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P2 .48312 .75 0 .0120 .0112 .0072 .0176 0 0 0 |
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O1 .5464 .75 -.2479 .0201 .020 .0146 .025 0 .0123 0 |
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O2 .0811 .55837 .2562 .0151 .0146 .0189 .0117 .0004 -.0038 -.0050 |
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OH3 .3147 .75 .3801 .0144 .019 .008 .016 0 .008 0 |
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O4 .1813 .4595 .5 .0278 .019 .0082 .056 0 0 .0042 |
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OH5 .2154 .6745 0 .0198 .0139 .0099 .036 0 0 .0025 |
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OH6 .0749 .3947 0 .0137 .0131 .0151 .0131 0 0 .0034 |
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O7 .4211 .6745 0 .0160 .017 .0096 .021 0 0 -.0043 |
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O8 .2238 .6063 .5 .0126 .0123 .0105 .0150 0 0 -.0020 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
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Plimerite |
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Elliot P, Kolitsch U, Giester G, Libowitzky E, McCammon C, Pring A, Birch W D, Brugger J |
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Mineralogical Magazine 73 (2009) 131-148 |
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Description and crystal structure of a new mineral - plimerite, ZnFe3+4(PO4)3(OH)5 - the |
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Zn-analogue of rockbridgeite and frondelite, from Broken Hill, New South Wales, Australia |
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Locality: Broken Hill, New South Wales, Australia |
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_database_code_amcsd 0014590 |
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13.865 16.798 5.151 90 90 90 Bbmm |
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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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FeM1 0 .5 0 .0091 .0095 .0074 .0103 0 0 -.0004 |
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ZnM2 .06888 .65849 0 .58 .0168 .0158 .0086 .0259 0 0 -.0005 |
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FeM2 .06888 .65849 0 .42 .0168 .0158 .0086 .0259 0 0 -.0005 |
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FeM3 .32193 .63906 .2323 .94 .0087 .0095 .0068 .0097 .0001 .0014 -.0007 |
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AlM3 .32193 .63906 .2323 .06 .0087 .0095 .0068 .0097 .0001 .0014 -.0007 |
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P1 .14325 .54388 .5 .0096 .0091 .0056 .0141 0 0 -.0004 |
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P2 .48312 .75 0 .0120 .0112 .0072 .0176 0 0 0 |
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O1 .5464 .75 -.2479 .0201 .020 .0146 .025 0 .0123 0 |
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O2 .0811 .55837 .2562 .0151 .0146 .0189 .0117 .0004 -.0038 -.0050 |
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OH3 .3147 .75 .3801 .0144 .019 .008 .016 0 .008 0 |
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O4 .1813 .4595 .5 .0278 .019 .0082 .056 0 0 .0042 |
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OH5 .2154 .6745 0 .0198 .0139 .0099 .036 0 0 .0025 |
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OH6 .0749 .3947 0 .0137 .0131 .0151 .0131 0 0 .0034 |
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O7 .4211 .6745 0 .0160 .017 .0096 .021 0 0 -.0043 |
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O8 .2238 .6063 .5 .0126 .0123 .0105 .0150 0 0 -.0020 |
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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
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