DOI: 10.17188/1318573
title: Materials Data on Zn(FeO2)2 by Materials Project

description: ZnFe2O4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted FeO5 square pyramids that share corners with four FeO6 octahedra, corners with four ZnO5 trigonal bipyramids, edges with two equivalent FeO5 square pyramids, and an edgeedge with one ZnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of Fe–O bond distances ranging from 1.92–2.07 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO5 square pyramids, corners with four ZnO5 trigonal bipyramids, edges with four FeO6 octahedra, and a faceface with one ZnO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.94–2.20 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO5 square pyramids, corners with four ZnO5 trigonal bipyramids, edges with four FeO6 octahedra, and a faceface with one ZnO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.95–2.20 Å. In the fourth Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted FeO5 square pyramids that share corners with four FeO6 octahedra, corners with four ZnO5 trigonal bipyramids, edges with two equivalent FeO5 square pyramids, and an edgeedge with one ZnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Fe–O bond distances ranging from 1.92–2.07 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with four FeO6 octahedra, corners with four FeO5 square pyramids, an edgeedge with one FeO5 square pyramid, edges with two equivalent ZnO5 trigonal bipyramids, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–59°. There are a spread of Zn–O bond distances ranging from 2.06–2.12 Å. In the second Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with four FeO6 octahedra, corners with four FeO5 square pyramids, an edgeedge with one FeO5 square pyramid, edges with two equivalent ZnO5 trigonal bipyramids, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–59°. There are a spread of Zn–O bond distances ranging from 2.06–2.12 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Fe3+ and one Zn2+ atom to form distorted corner-sharing OZnFe3 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the fourth O2- site, O2- is bonded to three Fe3+ and one Zn2+ atom to form distorted corner-sharing OZnFe3 tetrahedra. In the fifth O2- site, O2- is bonded in a square co-planar geometry to two equivalent Fe3+ and two equivalent Zn2+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Fe3+ and two equivalent Zn2+ atoms. In the seventh O2- site, O2- is bonded in a square co-planar geometry to two equivalent Fe3+ and two equivalent Zn2+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Fe3+ and two equivalent Zn2+ atoms.