Ab-initio structure determination of β-La 2WO 6

Abstract

The structure of the low-temperature form of β-La 2WO 6 has been determined from laboratory X-ray, neutron time-of-flight and electron diffraction data. This tungstate crystallizes in the non-centrosymmetric orthorhombic space group (no. 19) P2 12 12 1, with Z=8, a=7.5196(1) Å, b=10.3476(1) Å, c=12.7944(2) Å, and a measured density 7.37(1) g cm −3. The structure consists of tungsten [WO 6] octahedra and tetrahedral [OLa 4]. Tungsten polyhedra are connected such that [W 2O 11] 10− units are formed.