DOI: 10.17188/1729302
title: Materials Data on Cu12Mo3S5O36 by Materials Project

description: Mo3Cu12S5O36 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four CuO6 octahedra and corners with two equivalent CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 3–58°. There are a spread of Mo–O bond distances ranging from 1.76–1.83 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four CuO6 octahedra and corners with two equivalent CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 3–59°. There are a spread of Mo–O bond distances ranging from 1.76–1.82 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four CuO6 octahedra and corners with two equivalent CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–58°. There are a spread of Mo–O bond distances ranging from 1.77–1.83 Å. There are ten inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with two MoO4 tetrahedra, corners with two SO4 tetrahedra, edges with two CuO6 octahedra, and edges with two CuO5 square pyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of Cu–O bond distances ranging from 1.89–2.29 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent CuO6 octahedra, a cornercorner with one MoO4 tetrahedra, corners with three SO4 tetrahedra, edges with two CuO6 octahedra, and edges with two CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Cu–O bond distances ranging from 1.91–2.40 Å. In the third Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one MoO4 tetrahedra, corners with four SO4 tetrahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.87–2.40 Å. In the fourth Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one MoO4 tetrahedra, corners with four SO4 tetrahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.97–2.30 Å. In the fifth Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two MoO4 tetrahedra, corners with three SO4 tetrahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.88–2.27 Å. In the sixth Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two MoO4 tetrahedra, corners with three SO4 tetrahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.89–2.26 Å. In the seventh Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with two equivalent MoO4 tetrahedra, corners with two SO4 tetrahedra, and edges with three CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.93–2.52 Å. In the eighth Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with two equivalent MoO4 tetrahedra, corners with two SO4 tetrahedra, and edges with three CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.93–2.60 Å. In the ninth Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with two equivalent MoO4 tetrahedra, corners with two SO4 tetrahedra, and edges with three CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.93–2.54 Å. In the tenth Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with four SO4 tetrahedra and edges with three CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.90–2.41 Å. There are five inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with five CuO6 octahedra and corners with two CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with five CuO6 octahedra and corners with two CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with five CuO6 octahedra and corners with two CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 47–57°. There is two shorter (1.48 Å) and two longer (1.50 Å) S–O bond length. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with five CuO6 octahedra and corners with two CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 47–55°. There is two shorter (1.48 Å) and two longer (1.50 Å) S–O bond length. In the fifth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four CuO6 octahedra and corners with two equivalent CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–51°. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Cu2+ and one S6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Cu2+ and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Cu2+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Cu2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu2+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu2+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu2+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu2+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two Cu2+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two Cu2+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two Cu2+ atoms. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two Cu2+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded to four Cu2+ atoms to form corner-sharing OCu4 tetrahedra. In the fourteenth O2- site, O2- is bonded to four Cu2+ atoms to form corner-sharing OCu4 tetrahedra. In the fifteenth O2- site, O2- is bonded to four Cu2+ atoms to form corner-sharing OCu4 tetrahedra. In the sixteenth O2- site, O2- is bonded to four Cu2+ atoms to form corner-sharing OCu4 tetrahedra. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cu2+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cu2+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cu2+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu2+ and one S6+ atom. In the twenty-first O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Cu2+ atom. In the twenty-second O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Cu2+ atom. In the twenty-third O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Cu2+ atom. In the twenty-fourth O2- site, O2- is bonded in a linear geometry to one Cu2+ and one S6+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one S6+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one S6+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one S6+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one S6+ atom.