Materials Data on MoO2 by Materials Project

Abstract

MoO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mo4+ sites. In the first Mo4+ site, Mo4+ is bonded to six O2- atoms to form edge-sharing MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.05–2.17 Å. In the second Mo4+ site, Mo4+ is bonded to six O2- atoms to form edge-sharing MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.05–2.17 Å. In the third Mo4+ site, Mo4+ is bonded to six O2- atoms to form distorted edge-sharing MoO6 octahedra. There are four shorter (2.18 Å) and two longer (2.19 Å) Mo–O bond lengths. In the fourth Mo4+ site, Mo4+ is bonded to six O2- atoms to form edge-sharing MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 1.96–2.07 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mo4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mo4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mo4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mo4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mo4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Mo4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mo4+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Mo4+ atoms.