Materials Data on Mo2W2O5 by Materials Project

Abstract

WWMo2O5 crystallizes in the tetragonal P4/mmm space group. The structure is two-dimensional and consists of one tungsten molecule and one WMo2O5 sheet oriented in the (0, 0, 1) direction. In the WMo2O5 sheet, W2+ is bonded in a distorted body-centered cubic geometry to twelve O2- atoms. There are eight shorter (2.32 Å) and four longer (2.61 Å) W–O bond lengths. Mo3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are four shorter (2.05 Å) and one longer (2.30 Å) Mo–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent W2+, two equivalent Mo3+, and two equivalent O2- atoms to form a mixture of distorted corner, edge, and face-sharing OMo2W2O2 tetrahedra. Both O–O bond lengths are 2.32 Å. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent W2+, two equivalent Mo3+, and eight equivalent O2- atoms.