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huangjr: 金币+1, 感谢热心帮助~ 2012-06-30 09:56:11
*data for ICSD #9828
Coll Code 9828
Rec Date 1980/01/01
Mod Date 1997/11/10
Chem Name Calcium Barium Magnesium Manganese Silicate *
Structured Ca13.5 Ba.3 Mg1.8 Mn.4 Si9 O32
Sum Ba0.3 Ca13.5 Mg1.8 Mn0.4 O32 Si9
ANX AB4C7X16
Min Name Bredigite
D(calc) 3.48
Title The crystal strucutre of Bredigite and the genealogy of some alkaline
earth orthosilicates
Author(s) Moore, P.B.;Araki, T.
Reference American Mineralogist
(1976), 61, 74-87
Unit Cell 10.909(9) 18.34(1) 6.739(9) 90. 90. 90.
Vol 1348.28
Z 2
Space Group P 2 n n
SG Number 34
Cryst Sys orthorhombic
Pearson oP112
Wyckoff c26 b2 a2
R Value .108
Red Cell P 6.739 10.909 18.34 90 90 90 1348.279
Trans Red 0.000 0.000 1.000 / 1.000 0.000 0.000 / 0.000 1.000 0.000
Comments Compound with mineral name: Bredigite
The structure has been assigned a PDF number (calculated
powder diffraction data): 01-071-1149
The structure has been assigned a PDF number (experimental
powder diffraction data): 35-260
X-ray diffraction from single crystal
Difference between the formula calculated from the PARM
record and the FORM record tolerable.
At least one temperature factor is implausible or
meaningless but agrees with the value given in the paper.
Atom # OX SITE x y z SOF H ITF(B)
Ca 1 +2 2 a 0 0 0 0.707(6) 0 0
Ca 2 +2 2 a 0.5016(11) 0 0 1. 0 0
Ca 3 +2 4 c 0.2362(6) 0.2284(2) -.0003(4) 1. 0 0
Ca 4 +2 4 c 0.7728(6) 0.2272(7) 0.0056(4) 1. 0 0
Ca 5 +2 4 c 0.2564(7) 0.4103(2) 0.1540(4) 0.88(3) 0 0
Ca 6 +2 4 c 0.7556(7) 0.4119(2) 0.1614(4) 1. 0 0
Ca 7 +2 4 c 0.0081(8) 0.1722(1) 0.3310(2) 1. 0 0
Ca 8 +2 4 c 0.5061(7) 0.1654(1) 0.3008(19) 1. 0 0
Ba 1 +2 2 a 0 0 0 0.293(6) 0 0
Mg 1 +2 2 b -.0003(9) 0.5 0 0.64(1) 0 0
Mg 2 +2 2 b 0.5002(12) 0.5 0 0.93(1) 0 0
Mg 3 +2 4 c 0.2564(7) 0.4103(2) 0.1540(4) 0.12(3) 0 0
Mn 1 +2 2 b -.0003(9) 0.5 0 0.36(1) 0 0
Mn 2 +2 2 b 0.5002(12) 0.5 0 0.07(1) 0 0
Si 1 +4 4 c 0.7542(8) 0.0811(3) 0.2188(5) 1. 0 1.0(1)
Si 2 +4 4 c 0.2594(8) 0.0798(2) 0.2199(5) 1. 0 0.7(1)
Si 3 +4 4 c 0.0037(9) 0.1649(1) -.2341(3) 1. 0 0.8(1)
Si 4 +4 4 c 0.0043(8) 0.3364(1) 0.2831(3) 1. 0 0.8(1)
O 1 -2 4 c 0.6388(15) 0.0259(8) 0.2695(18) 1. 0 2.4(3)
O 2 -2 4 c 0.8681(11) 0.0495(6) 0.3444(14) 1. 0 1.5(2)
O 3 -2 4 c 0.7196(12) 0.1605(7) 0.3054(16) 1. 0 1.1(2)
O 4 -2 4 c 0.7885(15) 0.0883(8) -.0081(19) 1. 0 2.1(3)
O 5 -2 4 c 0.1285(13) 0.0609(7) 0.3311(16) 1. 0 2.2(2)
O 6 -2 4 c 0.3626(11) 0.0241(6) 0.2900(14) 1. 0 0.9(2)
O 7 -2 4 c 0.2923(13) 0.1592(8) 0.3233(18) 1. 0 1.7(2)
O 8 -2 4 c 0.2294(13) 0.0913(7) -.0103(16) 1. 0 1.1(2)
O 9 -2 4 c -.113(2) 0.1991(11) -.3463(26) 1. 0 4.6(4)
O 10 -2 4 c 0.1249(11) 0.1985(6) -.3393(11) 1. 0 0.3(1)
O 11 -2 4 c -.0042(17) 0.0796(4) -.2794(9) 1. 0 2.1(1)
O 12 -2 4 c 0.0057(23) 0.1912(4) -.011(1) 1. 0 2.2(2)
O 13 -2 4 c -.1219(11) 0.2900(6) 0.2500(11) 1. 0 0.6(1)
O 14 -2 4 c 0.1198(14) 0.2850(7) 0.2699(15) 1. 0 2.0(2)
O 15 -2 4 c 0.0127(14) 0.3969(3) 0.1015(8) 1. 0 1.3(1)
O 16 -2 4 c -.0006(17) 0.3760(3) 0.4934(8) 1. 0 1.2(1)
Lbl Type Beta11 Beta22 Beta33 Beta12 Beta13 Beta23
Ca1 Ca2+ 0.00488(19) 0.00123(6) 0.00502(26) 0 0 0.00068(9)
Ca2 Ca2+ 0.00537(29) 0.00064(7) 0.00518(36) 0 0 -.00031(15)
Ca3 Ca2+ 0.00147(27) 0.00049(8) 0.00412(44) 0.00040(14) -.00030(26) -.00027(14)
Ca4 Ca2+ 0.00181(30) 0.0010(1) 0.00527(47) 0.00010(15) -.00085(29) 0.00000(16)
Ca5 Ca2+ 0.00272(31) 0.00107(11) 0.00650(59) -.00041(17) -.00021(42) 0.00093(17)
Ca6 Ca2+ 0.00298(26) 0.00067(9) 0.00334(43) -.00073(14) -.00138(35) -.00074(14)
Ca7 Ca2+ 0.00308(18) 0.00092(6) 0.00584(29) -.00052(19) 0.0002(5) -.00004(10)
Ca8 Ca2+ 0.00213(17) 0.00162(6) 0.00553(28) -.00069(21) 0.0009(5) 0.00039(11)
Ba1 Ba2+ 0.00488(19) 0.00123(6) 0.00502(26) 0 0 0.00068(9)
Mg1 Mg2+ 0.00124(30) 0.00059(9) 0.00456(48) 0 0 0.00030(17)
Mg2 Mg2+ 0.00075(36) 0.00036(11) 0.00228(59) 0 0 -.00007(20)
Mg3 Mg2+ 0.00272(31) 0.00107(11) 0.00650(59) -.00041(7) -.00021(42) 0.00093(17)
Mn1 Mn2+ 0.00124(30) 0.00059(9) 0.00456(48) 0 0 0.00030(17)
Mn2 Mn2+ 0.00075(36) 0.00036(11) 0.00228(59) 0 0 -.00007(20)
*end for ICSD #9828 |
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