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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:
***Click the ANX, Pearson or Wyckoff Symbol to find structures with that symbol***.
CC=93537 Help
TitleStructural investigation of TS-1: determination of the true nonrandom titanium framework substitution and silicon vacancy distribution from powder neutron diffraction studies using isotopes.
AuthorsHenry, P.F.;Weller, M.T.;Wilson, C.C.
ReferenceJ. Phys. Chem. B (2001) 105, 7452-7458
Link XRef SCOPUS SCIRUS Google
CompoundO2 Si0.9717 - [Zeolite TS-1] Silicon oxide (0.97/2) [A31X64] [oP285] [d34 c4] []
Cell20.1381(11), 19.9360(12), 13.4169(9), 90, 90, 90
PNMA (62) V=5386.53
RemarksDEF MIN =Zeolite TS-1 : NDP RVP
No R value given in the paper.
At least one temperature factor is implausible or meaningless but agrees with the value given in the paper.
Deviation of the charge sum from zero tolerable.

Atom (site) Oxid. x, y, z, B, Occupancy
Si1(8d)4
Si2(8d)4
Si3(8d)4
Si4(8d)4
Si5(8d)4
Si6(8d)4
Si7(8d)4
Si8(8d)4
Si9(8d)4
Si10(8d)4
Si11(8d)4
Si12(8d)4
O1(8d)-2
O2(8d)-2
O3(8d)-2
O4(8d)-2
O5(8d)-2
O6(8d)-2
O7(8d)-2
O8(8d)-2
O9(8d)-2
O10(8d)-2
O11(8d)-2
O12(8d)-2
O13(8d)-2
O14(8d)-2
O15(8d)-2
O16(8d)-2
O17(8d)-2
O18(8d)-2
O19(8d)-2
O20(8d)-2
O21(8d)-2
O22(8d)-2
O23(4c)-2
O24(4c)-2
O25(4c)-2
O26(4c)-2
0.4164(19)0.0532(18)0.6610(28)-.0092(32)0.78(6)
0.3139(21)0.0232(19)0.8217(26)-.0092(32)1
0.2887(15)0.0529(17)0.0459(25)-.0092(32)1
0.1323(16)0.0649(18)0.0217(30)-.0092(32)1
0.0646(20)0.0313(17)0.8232(32)-.0092(32)0.88(7)
0.1887(22)0.0704(13)0.6919(25)-.0092(32)1
0.4255(22)0.8285(8)0.6682(28)-.0092(32)1
0.3104(22)0.8663(19)0.8220(27)-.0092(32)1
0.2702(19)0.8299(6)0.0393(30)-.0092(32)1
0.1186(18)0.8284(8)0.0308(28)-.0092(32)1
0.0748(20)0.8722(17)0.8137(27)-.0092(32)1
0.1921(22)0.8282(10)0.6859(23)-.0092(32)1
0.3774(26)0.0526(33)0.7652(30)0.0190(28)1
0.3029(34)0.0579(25)-0.0716(25)0.0190(28)1
0.2108(16)0.0672(22)0.0387(31)0.0190(28)1
0.0968(23)0.0704(24)-0.0847(27)0.0190(28)1
0.1200(24)0.0590(32)0.7488(36)0.0190(28)1
0.2492(25)0.0437(28)0.7594(33)0.0190(28)1
0.3663(24)0.8532(30)0.7391(33)0.0190(28)1
0.3073(31)0.8506(25)-0.0713(28)0.0190(28)1
0.1944(17)0.8518(18)0.0272(30)0.0190(28)1
0.0877(27)0.8452(30)-0.0759(32)0.0190(28)1
0.1229(23)0.8292(26)0.7441(36)0.0190(28)1
0.2460(23)0.8324(25)0.7735(31)0.0190(28)1
0.3102(34)-0.0552(19)0.8465(30)0.0190(28)1
0.0721(29)-0.049(18)0.8315(37)0.0190(28)1
0.4146(27)0.1278(21)0.6172(33)0.0190(28)1
0.4010(29)-0.0035(22)0.5799(34)0.0190(28)1
0.3957(30)0.8693(25)0.5751(28)0.0190(28)1
0.1899(25)0.1401(18)0.6323(32)0.0190(28)1
0.1940(37)0.0119(19)0.5874(27)0.0190(28)1
0.2032(32)0.8723(21)0.5874(27)0.0190(28)1
-0.0118(19)0.0394(26)0.7930(35)0.0190(28)1
-0.0026(19)0.8557(32)0.8013(37)0.0190(28)1
0.4300(45)0.7500.6922(57)0.0190(28)1
0.2028(45)0.7500.6650(45)0.0190(28)1
0.2732(37)0.7500.0299(51)0.0190(28)1
0.1048(42)0.7500.0483(57)0.0190(28)1

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