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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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TitleCrystal structure of kapitsaite-(Y), a new borosilicate isotypic with hyalotekite - Crystal chemistry of the related isomorphous series.
AuthorsSokolova, E.V.;Ferraris, G.;Ivaldi, G.;Pautov, L.A.;Khvorov, P.V.
ReferenceNeues Jahrbuch fuer Mineralogie. Monatshefte (2000) 2000, 74-84
Link XRef SCOPUS SCIRUS Google
CompoundB3.7 Ba3.68 Ca0.66 F1 Gd0.34 K0.12 O28 Pb0.2 Si8.3 Y1 - [Kapitsaite (Y)] Barium potassium lead yttrium calcium gadolinium borosilicate fluoride * [AB4C7D8X2Y56] [aP47] [i25 a] []
Cell11.181(4), 10.850(7), 10.252(4), 90.64(6), 90.05(4), 89.97(7)
I1- (2) V=1243.63
RemarksR=0.112000 : DEF MIN =Kapitsaite (Y) :
Calculated density unusual but tolerable.
The coordinates are those given in the paper but the atomic distances do not agree with those calculated during testing.The coordinates are probably correct.
Deviation of the charge sum from zero tolerable.

Atom (site) Oxid. x, y, z, B, Occupancy
Ba1(4i)2
Ba2(4i)2
Ba3(4i)2
Pb1(4i)2
K1(4i)1
Y1(4i)3
Ca1(4i)2
Gd1(4i)3
Si1(4i)4
B1(4i)3
B2(4i)3
Si2(4i)4
Si3(4i)4
Si4(4i)4
Si5(4i)4
O1(4i)-2
O2(4i)-2
O3(4i)-2
O4(4i)-2
O5(4i)-2
O6(4i)-2
O7(4i)-2
O8(4i)-2
O9(4i)-2
O10(4i)-2
O11(4i)-2
O12(4i)-2
O13(4i)-2
O14(4i)-2
F1(2a)-1
0.179(2)0.181(2)0.005(1)0.019(4)0.33
0.2014(9)0.2059(10)0.0132(5)0.015(2)0.67
0.8023(5)0.2020(6)0.0117(3)0.021(1)0.84
0.830(3)0.170(3)0.005(2)0.001(10)0.1
0.830(3)0.170(3)0.005(2)0.001(10)0.06
0.9999(3)0.0004(3)0.2272(3)0.017(2)0.5
0.9999(3)0.0004(3)0.2272(3)0.017(2)0.33
0.9999(3)0.0004(3)0.2272(3)0.017(2)0.17
0.320(2)0.500(2)-.002(2)0.019(10)0.15
0.320(2)0.500(2)-.002(2)0.019(10)0.85
0.500(3)0.345(3)0.033(3)0.006(15)1
0.1969(8)0.5250(8)0.2411(9)0.012(2)1
0.8033(8)0.5259(8)0.2402(9)0.011(2)1
0.0008(9)0.3199(8)0.2637(9)0.015(2)1
-.0002(8)0.7217(8)0.2791(9)0.013(2)1
0.879(2)0.638(2)0.302(2)0.026(6)1
0.882(2)0.400(2)0.233(2)0.023(6)1
0.119(2)0.399(2)0.228(2)0.022(6)1
0.120(2)0.638(2)0.303(2)0.025(6)1
0.239(2)0.569(2)0.094(2)0.015(6)1
0.760(2)0.567(2)0.093(2)0.014(6)1
0.608(2)0.408(2)0.077(2)0.018(6)1
0.392(2)0.408(2)0.075(2)0.010(6)1
0.502(2)0.216(2)0.083(2)0.016(6)1
0.501(2)0.666(2)0.113(2)0.010(6)1
-.001(2)0.786(2)0.143(2)0.020(6)1
0.999(2)0.202(2)0.171(2)0.006(6)1
0.305(2)0.506(2)0.339(2)0.019(6)1
0.698(2)0.510(2)0.340(2)0.019(6)1
0000.015(6)1

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