Alunite
Hendricks S B
American Mineralogist 22 (1937) 773-784
The crystal structures of alunite and the jarosites
_database_code_amcsd 0000016
6.96 6.96 17.35 90 90 120 R-3m
atom x y z
K 0 0 0
S 0 0 .305
Al 0 .5 .5
O1 0 0 .393
O2 .215 -.215 -.058
OH3 .150 -.150 .126
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Alunite
Pabst A
American Mineralogist 32 (1947) 16-30
Some computations on svanbergite, woodhouseite and alunite
_database_code_amcsd 0000037
7.058 7.058 7.058 59.08 59.08 59.08 R-3m
atom x y z
K 0 0 0
Al .5 0 0
S .305 .305 .305
O1 .393 .393 .393
O2 .512 .157 .157
OH3 -.174 .276 .276
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Alunite
Majzlan J, Speziale S, Duffy T S, Burns P C
Physics and Chemistry of Minerals 33 (2006) 567-573
Single-crystal elastic properties of alunite, KAl3(SO4)2(OH)6
_database_code_amcsd 0009047
6.9741 6.9741 17.190 90 90 120 R-3m
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
S 0 0 .30380 .0066 .0067 .0067 .0065 .0033 0 0
Al 0 .5 .5 .989 .0068 .0047 .0059 .0095 .0023 .0001 .0000
O1 0 0 .3882 .0110 .0133 .0133 .0062 .0067 0 0
O2 .2182 -.2182 -.0591 .0099 .0117 .0117 .0099 .0084 -.0004 .0004
O3 .1258 -.1258 .1400 .0086 .0060 .0060 .0135 .0028 .0010 -.0010
K 0 0 0 .805 .0140 .0159 .0159 .0104 .0080 0 0
Na 0 0 0 .132 .0140 .0159 .0159 .0104 .0080 0 0
O4 0 0 0 .063 .0140 .0159 .0159 .0104 .0080 0 0
H .178 -.178 .118 .0332
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Alunite
Zema M, Callegari A M, Tarantino S C, Gasparini E, Ghigna P
Mineralogical Magazine 76 (2012) 613-623
Thermal expansion of alunite up to dehydroxylation
and collapse of the crystal structure
Note: T = 25 C
Locality: Hungary
_database_code_amcsd 0018984
6.9749 6.9749 17.315 90 90 120 R-3m
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
KA 0 0 0 .876 .013 .014 0 .010 .007 0 0
NaA 0 0 0 .071 .013 .014 0 .010 .007 0 0
HA 0 0 0 .159 .013 .014 0 .010 .007 0 0
OA 0 0 0 .053 .013 .014 0 .010 .007 0 0
Al 0 .5 .5 .988 .006 .004 .005 .009 0 0 .002
S 0 0 .30282 .006 .006 0 .007 .003 0 0
O1 0 0 .38666 .011 .013 0 .007 .007 0 0
O2 .21823 -.21823 -.05997 .009 .011 .011 .010 .008 0 0
O3 .12604 -.12604 .14024 .008 .006 .006 .012 .003 .001 .001
H .1879 -.1879 .1165 .030
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Alunite
Zema M, Callegari A M, Tarantino S C, Gasparini E, Ghigna P
Mineralogical Magazine 76 (2012) 613-623
Thermal expansion of alunite up to dehydroxylation
and collapse of the crystal structure
Note: T = 100 C
Locality: Hungary
_database_code_amcsd 0018985
6.9771 6.9771 17.360 90 90 120 R-3m
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
KA 0 0 0 .876 .016 .017 0 .012 .009 0 0
NaA 0 0 0 .071 .016 .017 0 .012 .009 0 0
HA 0 0 0 .147 .016 .017 0 .012 .009 0 0
OA 0 0 0 .049 .016 .017 0 .012 .009 0 0
Al 0 .5 .5 .975 .007 .004 .006 .010 .002 0 0
S 0 0 .30257 .008 .008 0 .009 .004 0 0
O1 0 0 .38589 .013 .016 0 .009 .008 0 0
O2 .21840 -.21840 -.06021 .011 .013 .013 .012 .010 0 0
O3 .12598 -.12598 .14029 .010 .007 .007 .015 .003 .001 .001
H .1830 -.1830 .1090 .034
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Alunite
Zema M, Callegari A M, Tarantino S C, Gasparini E, Ghigna P
Mineralogical Magazine 76 (2012) 613-623
Thermal expansion of alunite up to dehydroxylation
and collapse of the crystal structure
Note: T = 200 C
Locality: Hungary
_database_code_amcsd 0018986
6.9806 6.9806 17.425 90 90 120 R-3m
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
KA 0 0 0 .876 .020 .023 0 .015 .011 0 0
NaA 0 0 0 .071 .020 .023 0 .015 .011 0 0
HA 0 0 0 .117 .020 .023 0 .015 .011 0 0
OA 0 0 0 .039 .020 .023 0 .015 .011 0 0
Al 0 .5 .5 .972 .008 .006 .007 .012 .003 0 0
S 0 0 .30215 .010 .010 0 .005 .009 0 0
O1 0 0 .38517 .017 .021 0 .009 .010 0 0
O2 .21847 -.21847 -.06042 .014 .017 .017 .014 .012 .001 .001
O3 .12604 -.12604 .14035 .012 .009 .009 .017 .004 .002 .002
H .1835 -.1835 .1108 .037
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Alunite
Zema M, Callegari A M, Tarantino S C, Gasparini E, Ghigna P
Mineralogical Magazine 76 (2012) 613-623
Thermal expansion of alunite up to dehydroxylation
and collapse of the crystal structure
Note: T = 300 C
Locality: Hungary
_database_code_amcsd 0018987
6.9859 6.9859 17.481 90 90 120 R-3m
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
KA 0 0 0 .876 .023 .027 0 .017 .013 0 0
NaA 0 0 0 .071 .023 .027 0 .017 .013 0 0
Al 0 .5 .5 .963 .010 .007 .009 .014 .003 0 0
S 0 0 .30179 .012 .012 0 .011 .006 0 0
O1 0 0 .38430 .021 .025 0 .011 .013 0 0
O2 .21854 -.21854 -.06078 .017 .020 .020 .016 .014 0 0
O3 .12611 -.12611 .14039 .015 .011 .011 .020 .005 .002 .002
H .1840 -.1840 .1110 .041
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Alunite
Zema M, Callegari A M, Tarantino S C, Gasparini E, Ghigna P
Mineralogical Magazine 76 (2012) 613-623
Thermal expansion of alunite up to dehydroxylation
and collapse of the crystal structure
Note: T = 400 C
Locality: Hungary
_database_code_amcsd 0018988
6.9897 6.9897 17.574 90 90 120 R-3m
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
KA 0 0 0 .876 .028 .032 0 .020 .016 0 0
NaA 0 0 0 .071 .028 .032 0 .020 .016 0 0
Al 0 .5 .5 .964 .012 .008 .010 .017 .004 0 0
S 0 0 .30142 .014 .014 0 .015 .007 0 0
O1 0 0 .38341 .024 .029 0 .014 .015 0 0
O2 .21866 -.21866 -.06115 .021 .024 .024 .020 .017 .001 .001
O3 .12616 -.12616 .14040 .017 .013 .013 .024 .005 .002 .002
H .1838 -.1838 .1111 .048
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Alunite
Zema M, Callegari A M, Tarantino S C, Gasparini E, Ghigna P
Mineralogical Magazine 76 (2012) 613-623
Thermal expansion of alunite up to dehydroxylation
and collapse of the crystal structure
Note: T = 450 C
Locality: Hungary
_database_code_amcsd 0018989
6.9916 6.9916 17.621 90 90 120 R-3m
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
KA 0 0 0 .876 .031 .035 0 .023 .017 0 0
NaA 0 0 0 .071 .031 .035 0 .023 .017 0 0
Al 0 .5 .5 .972 .013 .009 .011 .019 .005 0 0
S 0 0 .30118 .015 .016 0 .016 .007 0 0
O1 0 0 .38311 .026 .030 0 .017 .015 0 0
O2 .21872 -.21872 -.06135 .022 .025 .025 .023 .018 .001 .001
O3 .12624 -.12624 .14042 .018 .013 .013 .026 .005 .002 .002
H .1837 -.1837 .1104 .061
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Alunite
Zema M, Callegari A M, Tarantino S C, Gasparini E, Ghigna P
Mineralogical Magazine 76 (2012) 613-623
Thermal expansion of alunite up to dehydroxylation
and collapse of the crystal structure
Note: T = 500 C
Locality: Hungary
_database_code_amcsd 0018990
6.9935 6.9935 17.640 90 90 120 R-3m
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
KA 0 0 0 .876 .033 .029 0 .042 .014 0 0
NaA 0 0 0 .071 .033 .029 0 .042 .014 0 0
Al 0 .5 .5 .932 .026 .011 .013 .054 .005 .001 .001
S 0 0 .3010 .030 .019 0 .051 .009 0 0
O1 0 0 .3827 .041 .035 0 .053 .018 0 0
O2 .2186 -.2186 -.0619 .035 .032 .032 .048 .021 .001 .001
O3 .1266 -.1266 .1403 .034 .016 .016 .067 .007 .001 .001
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Alunite
Menchetti S, Sabelli C
Neues Jahrbuch fur Mineralogie, Monatshefte 1976 (1976) 406-417
Crystal chemistry of the alunite series: crystal structure refinement of alunite
and synthetic jarosite
Note: none of the reported bond lengths can be reproduced
Locality: Montioni, Toscana, Italy
_database_code_amcsd 0014755
7.020 7.020 17.223 90 90 120 R-3m
atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
K 0 0 0 .97 .00742 .00742 .00061 .00371 0 0
Al 0 .5 .5 .38 .00181 .00228 .00043 .00091 -.00005 -.00002
S 0 0 .30290 .47 .00328 .00328 .00037 .00164 0 0
O1 0 0 .38715 .70 .00599 .00599 .00029 .00299 0 0
O2 .21788 -.21788 -.05998 .60 .00525 .00525 .00045 .00406 -.00011 .00011
Oh .12587 -.12587 .14256 .55 .00273 .00273 .00065 .00106 .00023 -.00023
H .174 -.174 .120 1.34
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Alunite
Schukow H, Breitinger D K, Zeiske T, Kubanek F, Mohr J, Schwab R G
Zeitschrift fur Anorganische und Allgemeine Chemie 625 (1999) 1047-1050
Localization of hydrogen and content of oxonium cations in alunite via neutron
diffraction
Locality: synthetic
Sample: T = 2 K
_database_code_amcsd 0015817
6.943 6.943 17.227 90 90 120 R-3m
atom x y z occ Biso
K 0 0 0 .875 .57
Al .5 0 .5 .69
S 0 0 .30353 .38
Ohyd1 0 0 0 .125 .84
O2 0 0 .38667 .86
O3 .21911 -.21911 -.05952 .60
O4 .12501 -.12501 .14208 .57
D .19506 .19506 .11278 1.53
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