DOI: 10.17188/1700062
title: Materials Data on Co7(MoO4)6 by Materials Project

description: Co7(MoO4)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Mo+5.67+ sites. In the first Mo+5.67+ site, Mo+5.67+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with five CoO6 octahedra and a cornercorner with one CoO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 44–56°. There are a spread of Mo–O bond distances ranging from 1.82–1.91 Å. In the second Mo+5.67+ site, Mo+5.67+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four CoO6 octahedra and corners with two equivalent CoO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 30–66°. There are a spread of Mo–O bond distances ranging from 1.76–1.83 Å. In the third Mo+5.67+ site, Mo+5.67+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three CoO6 octahedra and corners with two equivalent CoO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 23–55°. There are a spread of Mo–O bond distances ranging from 1.77–1.85 Å. There are four inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six MoO4 tetrahedra, an edgeedge with one CoO6 octahedra, and an edgeedge with one CoO5 trigonal bipyramid. There are a spread of Co–O bond distances ranging from 2.04–2.22 Å. In the second Co2+ site, Co2+ is bonded to five O2- atoms to form CoO5 trigonal bipyramids that share corners with five MoO4 tetrahedra and edges with two CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.97–2.23 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six MoO4 tetrahedra, an edgeedge with one CoO6 octahedra, and an edgeedge with one CoO5 trigonal bipyramid. There are a spread of Co–O bond distances ranging from 2.04–2.32 Å. In the fourth Co2+ site, Co2+ is bonded in a distorted square co-planar geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 1.92–2.75 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo+5.67+ and two Co2+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+5.67+ and one Co2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Mo+5.67+ and two Co2+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo+5.67+ and two equivalent Co2+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+5.67+ and one Co2+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Mo+5.67+ and two Co2+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+5.67+ and one Co2+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Mo+5.67+ and two Co2+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo+5.67+ and two equivalent Co2+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo+5.67+ and two Co2+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mo+5.67+ and two Co2+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+5.67+ and one Co2+ atom.