Materials Data on MoO4 by Materials Project

Abstract

MoO4 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of four MoO4 sheets oriented in the (1, 0, 0) direction. Mo is bonded to six O atoms to form distorted corner-sharing MoO6 pentagonal pyramids. There are a spread of Mo–O bond distances ranging from 1.91–1.97 Å. There are three inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two equivalent Mo atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two equivalent Mo atoms. In the third O site, O is bonded in a 1-coordinate geometry to one Mo and one O atom. The O–O bond length is 1.45 Å.