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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=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.
ReferenceIC&volume=105&fpage=745&details=yes target=icsd_help>J. Phys. Chem. B (2001) 105, 745-745
Link XRef SCOPUS 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
RemarksD M =Zeolite TS-1 : N R
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
0.410.050.66-.000.78
0.310.020.82-.001
0.280.050.04-.001
0.130.060.02-.001
0.060.030.82-.000.88
0.180.070.69-.001
0.420.820.66-.001
0.310.860.82-.001
0.270.820.03-.001
0.110.820.03-.001
0.070.870.81-.001
0.190.820.68-.001
0.370.050.760.011
0.300.05-0.00.011
0.210.060.030.011
0.090.07-0.00.011
0.120.050.740.011
0.240.040.750.011
0.360.850.730.011
0.300.85-0.00.011
0.190.850.020.011
0.080.84-0.00.011
0.120.820.740.011
0.240.830.770.011
0.31-0.00.840.011
0.07-0.00.830.011
0.410.120.610.011
0.40-0.00.570.011
0.390.860.570.011
0.180.140.630.011
0.190.010.580.011
0.200.870.580.011
-0.00.030.790.011
-0.00.850.800.011
0.430.750.690.011
0.200.750.660.011
0.270.750.020.011
0.100.750.040.011

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