DOI: 10.17188/1736615
title: Materials Data on Zn3Mo3O8 by Materials Project

description: Mo3Zn3O8 is Spinel-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Mo+3.33+ sites. In the first Mo+3.33+ site, Mo+3.33+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six ZnO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four MoO6 octahedra. There are two shorter (2.09 Å) and four longer (2.10 Å) Mo–O bond lengths. In the second Mo+3.33+ site, Mo+3.33+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six ZnO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.15–2.19 Å. In the third Mo+3.33+ site, Mo+3.33+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six ZnO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.15–2.19 Å. In the fourth Mo+3.33+ site, Mo+3.33+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six ZnO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four MoO6 octahedra. There are two shorter (2.08 Å) and four longer (2.10 Å) Mo–O bond lengths. There are seven inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six ZnO4 tetrahedra and edges with six MoO6 octahedra. There are two shorter (2.08 Å) and four longer (2.21 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent ZnO6 octahedra and corners with nine MoO6 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of Zn–O bond distances ranging from 2.00–2.08 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine MoO6 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of Zn–O bond distances ranging from 2.00–2.08 Å. In the fourth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six ZnO4 tetrahedra and edges with six MoO6 octahedra. There are two shorter (2.08 Å) and four longer (2.21 Å) Zn–O bond lengths. In the fifth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six ZnO4 tetrahedra and edges with six MoO6 octahedra. There are two shorter (2.08 Å) and four longer (2.21 Å) Zn–O bond lengths. In the sixth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent ZnO6 octahedra and corners with nine MoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Zn–O bond distances ranging from 2.00–2.08 Å. In the seventh Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine MoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Zn–O bond distances ranging from 2.00–2.08 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to three Mo+3.33+ and one Zn2+ atom to form distorted corner-sharing OZnMo3 trigonal pyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Mo+3.33+ and two Zn2+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mo+3.33+ and two Zn2+ atoms. In the fourth O2- site, O2- is bonded to three Mo+3.33+ and one Zn2+ atom to form distorted corner-sharing OZnMo3 trigonal pyramids. In the fifth O2- site, O2- is bonded to three Mo+3.33+ and one Zn2+ atom to form distorted corner-sharing OZnMo3 trigonal pyramids. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mo+3.33+ and two Zn2+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Mo+3.33+ and two Zn2+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Mo+3.33+ and two Zn2+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mo+3.33+ and two Zn2+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Mo+3.33+ and two Zn2+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mo+3.33+ and two Zn2+ atoms. In the twelfth O2- site, O2- is bonded to three Mo+3.33+ and one Zn2+ atom to form distorted corner-sharing OZnMo3 trigonal pyramids.