Materials Data on Cu3Mo2O9 by Materials Project

Abstract

Cu3Mo2O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent CuO5 trigonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.77–1.89 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one CuO5 trigonal bipyramid. There are a spread of Mo–O bond distances ranging from 1.79–1.82 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–2.54 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with three MoO4 tetrahedra and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.93–2.40 Å. In the third Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–2.76 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to four Cu2+ atoms to form distorted edge-sharing OCu4 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Cu2+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+ and two Cu2+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cu2+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cu2+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+ and two Cu2+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cu2+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+ and two Cu2+ atoms.