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ICSD for WWW : Details

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CC=Collection Code: [AB2X4]=ANX Form: [cF56]=Pearson: [e d a]=Wyckoff Symbol: [Al2MgO4]=Structure Type:
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CC=72807 Help
TitleCrystal structure refinements of spangolite, a hydrated basic sulphate of copper and aluminium, from three different occurrences.
AuthorsMerlino, S.;Pasero, M.;Sabelli, C.;Trosti-Ferroni, R.
ReferenceNeues Jahrbuch fuer Mineralogie. Monatshefte (1992) 1992, 349-357
Link XRef SCOPUS SCIRUS Google
CompoundH18 Al0.94 Cl1 Cu6 Fe0.06 O19 S1 - [Spangolite] Hexacopper aluminium sulfate(VI) dodecahydroxide chloride trihydrate [ABC6XY19] [hP92] [c8 b2 a2] []
Cell8.278(2), 8.278(2), 14.442(4), 90., 90., 120.
P31C (159) V=857.06
RemarksR=0.061000 : MIN =Spangolite : PDF =5-142 :
At least one temperature factor is implausible or meaningless but agrees with the value given in the paper.
Calculated density unusual but tolerable.

Atom (site) Oxid. x, y, z, B, Occupancy
Al1(2b)3
Fe1(2b)3
Cu1(6c)2
Cu2(6c)2
Cl1(2b)-1
S1(2a)6
O1(6c)-2
O2(6c)-2
O3(6c)-2
O4(6c)-2
O5(6c)-2
O6(6c)-2
O7(2a)-2
H1(6c)1
0.33330.6667000.94
0.33330.6667000.06
0.7577(3)0.9597(2)-.0001(6)01
0.4647(3)0.0920(3)0.0125(6)01
0.66670.33330.1604(9)01
000.7875(7)01
0.098(3)0.606(3)0.268(1)01.
0.219(1)0.035(1)0.062(1)01.
0.476(1)0.888(1)0.0718(9)01.
0.846(1)0.552(1)-.0504(9)01.
0.038(2)0.180(2)0.755(1)01
0.560(1)0.748(1)-.0712(9)01.
000.889(1)01
06.
Atom (site) Oxid. U11, U22, U33, U12, U13, U23
Al1(2b)3
Fe1(2b)3
Cu1(6c)2
Cu2(6c)2
Cl1(2b)-1
S1(2a)6
O1(6c)-2
O2(6c)-2
O3(6c)-2
O4(6c)-2
O5(6c)-2
O6(6c)-2
O7(2a)-2
H1(6c)1
0.0096(20)0.0096(20)0.0102(39)0.0048(10)00
0.0096(20)0.0096(20)0.0102(39)0.0048(10)00
0.0100(9)0.0090(7)0.0134(9)0.0051(7)-.0017(8)-.0008(9)
0.0108(9)0.0117(9)0.0112(10)0.0062(8)0.0016(8)0.0019(8)
0.0353(27)0.0353(27)0.0783(70)0.0176(13)00
0.0533(31)0.0533(31)0.0001(32)0.0266(16)00
0.150(19)0.267(35)0.0042(76)0.142(24)0.0104(98)-0.008(12)
0.0137(52)0.0091(46)0.0135(61)0.0101(47)0.0010(44)-.0022(43)
0.0059(43)0.0163(55)0.0089(56)0.0003(42)-.0031(38)-.0039(43)
0.0091(53)0.0069(48)0.0061(57)0.0027(36)-.0032(39)0.0020(39)
0.117(14)0.096(12)0.0077(64)0.069(10)-.0163(87)0.0014(72)
0.0136(51)0.0125(51)0.0071(52)0.0061(45)-.0060(43)-.0012(39)
0.0221(56)0.0221(56)0.0134(89)0.0111(28)00
000000

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