Materials Data on Cu2MoSeO7 by Materials Project

Abstract

MoCu2SeO7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent CuO5 square pyramids. There are a spread of Mo–O bond distances ranging from 1.77–1.87 Å. There are two inequivalent Cu2+ sites. In the first 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 1.95–2.74 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with two equivalent MoO4 tetrahedra and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.94–2.31 Å. Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.74 Å) and one longer (1.78 Å) Se–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cu2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and one Cu2+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Mo6+ and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu2+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu2+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Cu2+ atoms.