DOI: 10.17188/1321309
title: Materials Data on MgMo2O5 by Materials Project

description: MgMo2O5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with five MoO6 octahedra, corners with two equivalent MoO5 trigonal bipyramids, edges with two equivalent MgO6 octahedra, and edges with two equivalent MoO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 26–64°. There are a spread of Mg–O bond distances ranging from 2.02–2.23 Å. In the second Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 2.01–2.35 Å. There are four inequivalent Mo4+ sites. In the first Mo4+ site, Mo4+ is bonded to five O2- atoms to form distorted MoO5 trigonal bipyramids that share a cornercorner with one MoO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent MoO5 trigonal bipyramids, edges with two equivalent MgO6 octahedra, and edges with two equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 49–64°. There are a spread of Mo–O bond distances ranging from 1.83–2.17 Å. In the second Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one MoO6 octahedra, edges with two equivalent MoO6 octahedra, and edges with two equivalent MoO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 26–66°. There are a spread of Mo–O bond distances ranging from 1.95–2.16 Å. In the third Mo4+ site, Mo4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Mo–O bond distances ranging from 1.97–2.21 Å. In the fourth Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four equivalent MgO6 octahedra, a cornercorner with one MoO5 trigonal bipyramid, and edges with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are a spread of Mo–O bond distances ranging from 1.96–2.15 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mg2+ and two Mo4+ atoms to form OMg2Mo2 tetrahedra that share corners with two equivalent OMg2Mo2 tetrahedra and a cornercorner with one OMgMo3 trigonal pyramid. In the second O2- site, O2- is bonded to two equivalent Mg2+ and two Mo4+ atoms to form OMg2Mo2 tetrahedra that share corners with two equivalent OMg2Mo2 tetrahedra and edges with two equivalent OMgMo3 trigonal pyramids. In the third O2- site, O2- is bonded to one Mg2+ and three Mo4+ atoms to form distorted OMgMo3 trigonal pyramids that share a cornercorner with one OMg2Mo2 tetrahedra, corners with two equivalent OMgMo3 trigonal pyramids, and edges with two equivalent OMg2Mo2 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and 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 distorted trigonal non-coplanar geometry to three Mo4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent Mo4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent Mo4+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent Mo4+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one Mo4+ atom.