DOI: 10.17188/1717164
title: Materials Data on Zn7(MoO4)6 by Materials Project

description: Zn7(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 ZnO6 octahedra and a cornercorner with one ZnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 43–57°. 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 ZnO6 octahedra and corners with two equivalent ZnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 31–65°. There are a spread of Mo–O bond distances ranging from 1.77–1.83 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 ZnO6 octahedra and corners with two equivalent ZnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 24–56°. There are a spread of Mo–O bond distances ranging from 1.77–1.84 Å. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six MoO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.04–2.26 Å. In the second Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with five MoO4 tetrahedra and edges with two ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 1.98–2.21 Å. In the third Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six MoO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.05–2.33 Å. In the fourth Zn2+ site, Zn2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are two shorter (1.92 Å) and two longer (2.19 Å) Zn–O bond lengths. 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 one Zn2+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+5.67+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo+5.67+ and two Zn2+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo+5.67+ and two equivalent Zn2+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+5.67+ and one Zn2+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Mo+5.67+ and two Zn2+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+5.67+ and one Zn2+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Mo+5.67+ and two Zn2+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo+5.67+ and two equivalent Zn2+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo+5.67+ and two Zn2+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mo+5.67+ and two Zn2+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+5.67+ and one Zn2+ atom.