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The average structure of K2MoO4 in the incommensurate phase at 633K

Authors:

van den Berg, A.J.; Overeijnder, H.; Tuinstra, F.

Journal:

Acta Crystallographica Section C 39 678-680 (1983)

DOI:

https://doi.org/10.1107/S0108270183005909

B-IncStrDB ID: 3152Elpt1I Entry date: 2010-11-08 Last revision: 2021-12-12

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mod1023433188

Chemical data

Structural Formula Sum: K6 Mo4 O16 [ Help ]

Crystallographic data and experimental details

Experimental remarks: Guinier-Lenne camera. Peak intensities estimated with an optical densitometer [ Help ]

a: 10.933(3) Å [ Help ]

b: 6.312(2) Å [ Help ]

c: 7.944(2) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 90 ° [ Help ]

Volume: 548.2 Å3 [ Help ]

Z: 4 [ Help ]

Crystal system: orthorhombic [ Help ]

Space group name (H-M): C c m m [ Help ]

Symmetry operations of the space group: [ Help ]

Operation code Operation in algebraic form
1 x,y,z
2 -x,-y,z+1/2
3 x,-y,-z+1/2
4 -x,y,-z
5 x+1/2,y+1/2,z
6 -x+1/2,-y+1/2,z+1/2
7 x+1/2,-y+1/2,-z+1/2
8 -x+1/2,y+1/2,-z
9 -x,-y,-z
10 x,y,-z+1/2
11 -x,y,z+1/2
12 x,-y,z
13 -x+1/2,-y+1/2,-z
14 x+1/2,y+1/2,-z+1/2
15 -x+1/2,y+1/2,z+1/2
16 x+1/2,-y+1/2,z

Refinement details

Nb. of observed reflections: 71 [ Help ]

wR(obs): 0.063 [ Help ]

Structural Information

Average Structure: [ Help ]

Atom site label Occupancy x y z Uiso/equiv ADP type
K(1) 1 0 0 0 ? Uiso
K(2) 1 0.33333 0 0.320(3) ? Uiso
Mo 1 0.33333 0 0.760(4) ? Uiso
O(1) 1 0.179(1) 0 0.791(4) ? Uiso
O(2) 1 0.406(2) 0 0.950(4) ? Uiso
O(3) 1 0.374(1) 0.221(1) 0.650(4) ? Uiso