DOI: 10.17188/1722229
title: Materials Data on Co8Cu7(MoO4)12 by Materials Project

description: Co8Cu7(MoO4)12 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two CuO6 octahedra and corners with three CoO6 octahedra. The corner-sharing octahedra tilt angles range from 26–58°. There are a spread of Mo–O bond distances ranging from 1.79–1.85 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two CuO6 octahedra and corners with three CoO6 octahedra. The corner-sharing octahedra tilt angles range from 26–60°. There is two shorter (1.79 Å) and two longer (1.85 Å) Mo–O bond length. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with three CoO6 octahedra. The corner-sharing octahedra tilt angles range from 19–59°. There are a spread of Mo–O bond distances ranging from 1.75–1.86 Å. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with three CoO6 octahedra. The corner-sharing octahedra tilt angles range from 45–60°. There are a spread of Mo–O bond distances ranging from 1.75–1.86 Å. In the fifth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 44–63°. There are a spread of Mo–O bond distances ranging from 1.73–1.86 Å. In the sixth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 16–63°. There are a spread of Mo–O bond distances ranging from 1.73–1.85 Å. In the seventh Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two CuO6 octahedra and corners with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 21–63°. There are a spread of Mo–O bond distances ranging from 1.77–1.85 Å. In the eighth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two CuO6 octahedra and corners with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 21–63°. There are a spread of Mo–O bond distances ranging from 1.76–1.84 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 a cornercorner with one CoO6 octahedra, corners with six MoO4 tetrahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Co–O bond distances ranging from 2.07–2.21 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with six MoO4 tetrahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Co–O bond distances ranging from 2.05–2.19 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with six MoO4 tetrahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Co–O bond distances ranging from 2.05–2.16 Å. In the fourth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with six MoO4 tetrahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Co–O bond distances ranging from 2.04–2.16 Å. There are seven inequivalent Cu+1.14+ sites. In the first Cu+1.14+ site, Cu+1.14+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 2.05–2.60 Å. In the second Cu+1.14+ site, Cu+1.14+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 2.05–2.60 Å. In the third Cu+1.14+ site, Cu+1.14+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 2.05–2.62 Å. In the fourth Cu+1.14+ site, Cu+1.14+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 2.04–2.62 Å. In the fifth Cu+1.14+ site, Cu+1.14+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 2.07–2.24 Å. In the sixth Cu+1.14+ site, Cu+1.14+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six MoO4 tetrahedra and faces with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.11–2.26 Å. In the seventh Cu+1.14+ site, Cu+1.14+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six MoO4 tetrahedra and faces with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.10–2.28 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one Cu+1.14+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one Cu+1.14+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two Cu+1.14+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two Cu+1.14+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Mo6+, one Co2+, and one Cu+1.14+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Mo6+, one Co2+, and one Cu+1.14+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Mo6+, one Co2+, and one Cu+1.14+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Mo6+, one Co2+, and one Cu+1.14+ atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to one Mo6+ and two equivalent Co2+ atoms. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to one Mo6+ and two equivalent Co2+ atoms. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to one Mo6+ and two equivalent Co2+ atoms. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to one Mo6+ and two equivalent Co2+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to one Mo6+ and one Cu+1.14+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo6+ and one Cu+1.14+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two Cu+1.14+ atoms. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+ and two Cu+1.14+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Co2+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Co2+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Co2+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Co2+ atoms. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+ and two Cu+1.14+ atoms. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+ and two Cu+1.14+ atoms. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+ and two Cu+1.14+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+ and two Cu+1.14+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Co2+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Co2+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Co2+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Co2+ atoms.