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CC=Collection Code: [AB2X4]=ANX Form: [cF56]=Pearson: [e d a]=Wyckoff Symbol: [Al2MgO4]=Structure Type:
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CC=91038 Help
TitleOctahedral tilting and cation ordering in perovskite-like Ca4 Nb2 O9 = 3 . Ca (Ca1/3 Nb2/3) O3 polymorphs.
AuthorsLevin, I.;Bendersky, L.A.;Cline, J.P.;Roth, R.S.;Vanderah, T.A.
ReferenceJournal of Solid State Chemistry (2000) 150, 43-61
Link XRef SCOPUS SCIRUS Google
CompoundCa2.667 Nb1.333 O6 - Calcium niobium oxide (2.67/1.33/6) - HT [AB3X6] [mP20] [e4 c b] []
Cell5.56133(3), 5.76733(3), 9.74629(9), 90., 124.81, 90.
P121/C1 (14) V=256.66
RemarksR=0.111000 : XDP RVP
At least one temperature factor missing in the paper.
Cell in P121/n1-setting: c'=8.001, beta'= 90.01, orth.? Cp. 85569

Atom (site) Oxid. x, y, z, B, Occupancy
Nb1(2c)5
Nb2(2b)5
Ca1(2b)2
O1(4e)-2
O2(4e)-2
O3(4e)-2
Ca2(4e)2
00.5001
0.50000.333
0.50000.667
0.6569(8)0.9572(5)0.2577(6)01
0.123(1)0.2081(6)0.9399(7)01
0.7542(9)0.3078(6)0.0476(7)01
0.2424(3)0.0524(1)0.2534(1)01

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