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ICSD for WWW : Details

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1 entry selected.
CC=Collection Code: [AB2X4]=ANX Form: [cF56]=Pearson: [e d a]=Wyckoff Symbol: [Al2MgO4]=Structure Type:
***Click the ANX, Pearson or Wyckoff Symbol to find structures with that symbol***.
CC=31226 Help
TitleCerite, RE9 (Fe3+, Mg) (Si O4)6 (Si O3 (O H)) (O H)3: its crystal structure and relation to whitlockite.
AuthorsMoore, P.B.;Shen, J.
ReferenceAmerican Mineralogist (1983) 68, 996-1003
Link XRef SCOPUS SCIRUS Google
CompoundH4 Ca0.169 Ce8.127 Mg1 O31 Si7 - [Cerite] Cerium calcium magnesium silicate hydroxide * [AB6C41D49X185] [hR102] [b14 a8] []
Cell10.779(6), 10.779(6), 38.0610(70), 90., 90., 120.
R3CH (161) V=3829.73
RemarksR=0.032000 : DEF MIN =Cerite : PDF =11-126 :
Difference between the formula calculated from the PARM record and the FORM record tolerable.
Deviation of the charge sum from zero 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.
Occupation factors of Ce not real, but indicating lighter REE
Effective occupation factor of Mg = 1.460(8), indicates Fe etc.
PDF 11-126, 12 and 23 were interchanged
Isostructural to whitlockite
Refined formula deviates from analytical formula (see paper)

Atom (site) Oxid. x, y, z, B, Occupancy
Ce1(18b)3
Ce2(18b)3
Ce3(18b)3
Si1(18b)4
O1(18b)-2
O2(18b)-2
O3(18b)-2
O4(18b)-2
Si2(18b)4
O5(18b)-2
O6(18b)-2
O7(18b)-2
O8(18b)-2
Mg1(6a)2
Si3(6a)4
O9(18b)-2
O10(6a)-2
O11(6a)-2
O12(6a)-2
O13(6a)-2
O14(6a)-2
Ca1(6a)2
H1(6*)1
0.2552(1)0.1318(1)0.0683(2)00.940(5)
0.1435(1)0.2621(1)0.4329(2)00.890(5)
0.2592(1)0.1357(1)0.1762(2)00.879(5)
0.3164(4)0.1471(4)0.3641(2)01
0.2653(14)0.0907(15)0.3232(3)01
0.2764(9)0.0034(9)0.3871(3)01
0.2578(12)0.2478(12)0.3796(3)01
0.0857(10)0.1785(10)0.0334(3)01
0.1499(4)0.3255(5)0.1376(2)01
0.2415(11)0.2645(11)0.1177(3)01
-.014(1)0.264(1)0.1236(3)01
0.1682(9)0.0743(10)0.4655(3)01
0.1396(10)0.2824(9)0.1788(2)01
00001
000.2524(2)00.862(7)
0.1602(11)0.0392(12)0.2398(2)01
000.2967(5)00.866(9)
000.0638(37)00.097(8)
000.0900(5)01.
000.1633(5)00.936(9)
000.4090(5)01.
000.3444(13)00.169(9)
04.
Atom (site) Oxid. Beta11, Beta22, Beta33, Beta12, Beta13, Beta23
Ce1(18b)3
Ce2(18b)3
Ce3(18b)3
Si1(18b)4
O1(18b)-2
O2(18b)-2
O3(18b)-2
O4(18b)-2
Si2(18b)4
O5(18b)-2
O6(18b)-2
O7(18b)-2
O8(18b)-2
Mg1(6a)2
Si3(6a)4
O9(18b)-2
O10(6a)-2
O11(6a)-2
O12(6a)-2
O13(6a)-2
O14(6a)-2
Ca1(6a)2
H1(6*)1
0.0120(13)0.0110(3)0.0098(3)0.0072(3)0.0017(2)-.0002(3)
0.0111(4)0.0294(5)0.0158(3)0.0125(4)0.0052(4)0.0127(3)
0.0160(4)0.0146(4)0.0112(3)0.0107(3)-.0037(2)-.0041(3)
0.0083(13)0.0125(14)0.0128(14)0.0071(12)0.0004(10)0.0071(12)
0.0325(50)0.0493(60)0.0247(46)0.0254(46)-.0127(41)-.0158(45)
0.0091(33)0.0117(34)0.0184(35)0.0038(28)0.0013(29)-.0011(29)
0.0239(41)0.0228(40)0.0220(43)0.0227(35)0.0045(34)0.0017(33)
0.0121(34)0.0100(33)0.0244(40)0.0044(29)0.0043(33)-.0047(32)
0.0093(13)0.0120(4)0.0115(12)0.0003(13)-.0005(13)0.0001(10)
0.0151(36)0.0175(38)0.0115(35)0.0041(31)-.0025(29)-.007(3)
0.0140(36)0.0197(39)0.0110(32)0.0057(31)-.0026(28)0.001(3)
0.0050(31)0.0064(31)0.0362(46)0.0015(26)-.0048(31)0.0009(33)
0.0128(33)0.0176(35)0.0041(29)0.0079(30)0.0029(28)0.0003(26)
0.0132(79)0.0132(79)0.0108(20)0.0066(39)00
0.0133(17)0.01330.0061(23)0.0067(9)00
0.0150(37)0.037(5)0.0192(38)0.0129(36)-.0035(32)-.0039(36)
0.0311(56)0.03110.0148(67)0.0155(28)00
0.022(10)0.02240.008(10)0.0112(50)00
0.0059(33)0.00590.0290(62)0.0030(17)00
0.0112(38)0.01120.0210(59)0.0056(19)00
0.0275(49)0.02750.0208(64)0.0137(24)00
0.0251(81)0.02510.0329(92)0.0125(40)00
000000

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