DOI: 10.17188/1322833
title: Materials Data on Zn3Fe4(MoO4)6 by Materials Project

description: Fe4Zn3(MoO4)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Mo+5.33+ sites. In the first Mo+5.33+ site, Mo+5.33+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four FeO6 octahedra and corners with two equivalent ZnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 22–67°. There is one shorter (1.78 Å) and three longer (1.91 Å) Mo–O bond length. In the second Mo+5.33+ site, Mo+5.33+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with five FeO6 octahedra and a cornercorner with one ZnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 41–63°. There are a spread of Mo–O bond distances ranging from 1.77–1.83 Å. In the third Mo+5.33+ site, Mo+5.33+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three FeO6 octahedra and corners with two equivalent ZnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 24–53°. There are a spread of Mo–O bond distances ranging from 1.76–1.84 Å. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MoO4 tetrahedra, an edgeedge with one FeO6 octahedra, and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 2.06–2.20 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MoO4 tetrahedra, an edgeedge with one FeO6 octahedra, and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 2.04–2.30 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are two shorter (2.06 Å) and two longer (2.10 Å) Zn–O bond lengths. 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 FeO6 octahedra. There are a spread of Zn–O bond distances ranging from 1.99–2.15 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo+5.33+, one Fe+2.50+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+5.33+ and one Fe+2.50+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+5.33+ and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo+5.33+ and one Zn2+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Mo+5.33+, one Fe+2.50+, and one Zn2+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo+5.33+ and two equivalent Fe+2.50+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo+5.33+, one Fe+2.50+, and one Zn2+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo+5.33+, one Fe+2.50+, and one Zn2+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo+5.33+, one Fe+2.50+, and one Zn2+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo+5.33+ and two equivalent Fe+2.50+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+5.33+ and one Fe+2.50+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+5.33+ and one Fe+2.50+ atom.