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ICSD for WWW : Details

ICSD for WWW

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1 entry selected.
CC=Collection Code: [AB2X4]=ANX Form: [cF56]=Pearson: [e d a]=Wyckoff Symbol: [Al2MgO4]=Structure Type:
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CC=40880 Help
TitleRefinement of the crystal structure of a medium iron epidote.
AuthorsStergiou, A.C.;Rentzeperis, P.J.;Sklavounos, S.
ReferenceZeitschrift fuer Kristallographie (1987) 178, 297-305
Link XRef SCOPUS SCIRUS Google
CompoundH1 Al2.4 Ca2 Fe0.6 O13 Si3 - [Epidote, ferrian] Calcium aluminum iron(III) silicate hydroxide (2/2.4/0.6/3/1) [AB2C2D3X13] [mP44] [f3 e13 c a] []
Cell8.893(3), 5.640(1), 10.185(1), 90., 115.34(2), 90.
P121/M1 (11) V=461.69
RemarksR=0.033000 : MIN =Epidote, ferrian : PDF =71-1536 :
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
Ca1(2e)2
Ca2(2e)2
Al1(2a)3
Al2(2c)3
Al3(2e)3
Fe1(2e)3
Si1(2e)4
Si2(2e)4
Si3(2e)4
O1(4f)-2
O2(4f)-2
O3(4f)-2
O4(2e)-2
O5(2e)-2
O6(2e)-2
O7(2e)-2
O8(2e)-2
O9(2e)-2
O10(2e)-2
H1(2e)1
0.7585(3)0.750.1523(3)01
0.6054(3)0.750.4239(3)01
00001
000.501
0.2932(3)0.250.2243(2)00.4
0.2932(3)0.250.2243(2)00.6
0.3395(4)0.750.0477(4)01
0.6835(4)0.250.2756(4)01
0.1831(4)0.750.3177(4)01
0.2325(7)0.9939(11)0.0410(6)01
0.3032(7)0.9828(13)0.3546(6)01
0.7941(6)0.0152(12)0.3402(6)01
0.0522(10)0.250.1287(9)01
0.0424(11)0.750.1458(10)01
0.0668(10)0.750.4066(10)01
0.5129(11)0.750.1793(10)01
0.5221(10)0.250.305(1)01
0.6273(11)0.250.0994(10)01
0.0812(11)0.250.4276(10)01
0.05530.250.316414.781
Atom (site) Oxid. U11, U22, U33, U12, U13, U23
Ca1(2e)2
Ca2(2e)2
Al1(2a)3
Al2(2c)3
Al3(2e)3
Fe1(2e)3
Si1(2e)4
Si2(2e)4
Si3(2e)4
O1(4f)-2
O2(4f)-2
O3(4f)-2
O4(2e)-2
O5(2e)-2
O6(2e)-2
O7(2e)-2
O8(2e)-2
O9(2e)-2
O10(2e)-2
H1(2e)1
0.0166(15)0.0062(16)0.0112(15)00.0106(12)0
0.0136(14)0.0137(17)0.0084(15)00.0068(12)0
0.0084(18)0.0010(18)0.0077(20)0.0011(16)0.0059(15)-.0010(15)
0.0106(18)0.0001(17)0.0048(18)-.0007(16)0.0036(15)0.0001(15)
0.0062(13)0.0014(16)0.0051(14)00.0039(9)0
0.0062(13)0.0014(16)0.0051(14)00.0039(9)0
0.0068(17)0.0025(20)0.0038(18)00.0014(14)0
0.0087(16)0.0057(22)0.0040(17)00.0028(14)0
0.0088(17)0.002(2)0.0055(18)00.0044(14)0
0.0093(29)0.0028(30)0.0068(32)-.0007(30)0.0034(25)-.0041(27)
0.013(3)0.0057(34)0.0166(34)-.0024(26)0.0111(27)-.0028(27)
0.0050(26)0.0026(33)0.0124(30)-.0001(25)-.0025(23)-.0011(27)
0.0027(41)0.0024(51)0.0085(45)00.0041(37)0
0.0136(45)0.0014(50)0.0093(45)00.0031(38)0
0.0069(46)0.0078(51)0.0071(44)00.0052(37)0
0.0143(47)0.0191(60)0.0071(49)00.0042(40)0
0.0123(47)0.0111(51)0.0063(44)00.0029(39)0
0.0181(50)0.0167(57)0.0108(48)00.0076(41)0
0.0158(48)0.0046(51)0.0139(50)00.0137(42)0
000000

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