DOI: 10.17188/1319367
title: Materials Data on Zn(FeO2)2 by Materials Project

description: ZnFe2O4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three ZnO6 pentagonal pyramids, edges with six FeO6 octahedra, and an edgeedge with one ZnO6 pentagonal pyramid. 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 three ZnO6 pentagonal pyramids, edges with six FeO6 octahedra, and an edgeedge with one ZnO6 pentagonal pyramid. There are a spread of Fe–O bond distances ranging from 1.92–2.07 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three ZnO6 pentagonal pyramids, edges with six FeO6 octahedra, and an edgeedge with one ZnO6 pentagonal pyramid. There are a spread of Fe–O bond distances ranging from 1.93–2.16 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three ZnO6 pentagonal pyramids, edges with six FeO6 octahedra, and an edgeedge with one ZnO6 pentagonal pyramid. There are a spread of Fe–O bond distances ranging from 1.94–2.07 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share edges with six FeO6 octahedra and edges with two ZnO6 pentagonal pyramids. There are a spread of Fe–O bond distances ranging from 1.98–2.06 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share edges with six FeO6 octahedra and edges with two ZnO6 pentagonal pyramids. There are a spread of Fe–O bond distances ranging from 1.99–2.06 Å. In the seventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share edges with six FeO6 octahedra and edges with two ZnO6 pentagonal pyramids. There are a spread of Fe–O bond distances ranging from 1.98–2.06 Å. In the eighth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share edges with six FeO6 octahedra and edges with two ZnO6 pentagonal pyramids. There are a spread of Fe–O bond distances ranging from 1.99–2.06 Å. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted ZnO6 pentagonal pyramids that share corners with six FeO6 octahedra and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–16°. There are a spread of Zn–O bond distances ranging from 2.09–2.32 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted ZnO6 pentagonal pyramids that share corners with six FeO6 octahedra and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 5–14°. There are a spread of Zn–O bond distances ranging from 2.12–2.28 Å. In the third Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.04–2.30 Å. In the fourth Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.06–2.28 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Zn2+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Zn2+ atom. In the fifth O2- site, O2- is bonded to three Fe3+ and one Zn2+ atom to form OZnFe3 trigonal pyramids that share corners with four OZn2Fe3 trigonal bipyramids, corners with three OZnFe3 trigonal pyramids, and edges with four OZn2Fe3 trigonal bipyramids. In the sixth O2- site, O2- is bonded to three Fe3+ and one Zn2+ atom to form OZnFe3 trigonal pyramids that share corners with four OZn2Fe3 trigonal bipyramids, corners with three OZnFe3 trigonal pyramids, and edges with four OZn2Fe3 trigonal bipyramids. In the seventh O2- site, O2- is bonded to three Fe3+ and one Zn2+ atom to form OZnFe3 trigonal pyramids that share corners with four OZn2Fe3 trigonal bipyramids, corners with three OZnFe3 trigonal pyramids, and edges with four OZn2Fe3 trigonal bipyramids. In the eighth O2- site, O2- is bonded to three Fe3+ and one Zn2+ atom to form OZnFe3 trigonal pyramids that share corners with four OZn2Fe3 trigonal bipyramids, corners with three OZnFe3 trigonal pyramids, and edges with four OZn2Fe3 trigonal bipyramids. In the ninth O2- site, O2- is bonded to three Fe3+ and two Zn2+ atoms to form OZn2Fe3 trigonal bipyramids that share corners with five OZn2Fe3 trigonal bipyramids, corners with two OZnFe3 trigonal pyramids, edges with four OZn2Fe3 trigonal bipyramids, and edges with two OZnFe3 trigonal pyramids. In the tenth O2- site, O2- is bonded to three Fe3+ and two Zn2+ atoms to form distorted OZn2Fe3 trigonal bipyramids that share corners with five OZn2Fe3 trigonal bipyramids, corners with two OZnFe3 trigonal pyramids, edges with four OZn2Fe3 trigonal bipyramids, and edges with two OZnFe3 trigonal pyramids. In the eleventh O2- site, O2- is bonded to three Fe3+ and two Zn2+ atoms to form distorted OZn2Fe3 trigonal bipyramids that share corners with five OZn2Fe3 trigonal bipyramids, corners with two OZnFe3 trigonal pyramids, edges with four OZn2Fe3 trigonal bipyramids, and edges with two OZnFe3 trigonal pyramids. In the twelfth O2- site, O2- is bonded to three Fe3+ and two Zn2+ atoms to form distorted OZn2Fe3 trigonal bipyramids that share corners with five OZn2Fe3 trigonal bipyramids, corners with two OZnFe3 trigonal pyramids, edges with four OZn2Fe3 trigonal bipyramids, and edges with two OZnFe3 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to three Fe3+ and two Zn2+ atoms to form distorted OZn2Fe3 trigonal bipyramids that share corners with five OZn2Fe3 trigonal bipyramids, corners with two OZnFe3 trigonal pyramids, edges with four OZn2Fe3 trigonal bipyramids, and edges with two OZnFe3 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to three Fe3+ and two Zn2+ atoms to form distorted OZn2Fe3 trigonal bipyramids that share corners with five OZn2Fe3 trigonal bipyramids, corners with two OZnFe3 trigonal pyramids, edges with four OZn2Fe3 trigonal bipyramids, and edges with two OZnFe3 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to three Fe3+ and two Zn2+ atoms to form OZn2Fe3 trigonal bipyramids that share corners with five OZn2Fe3 trigonal bipyramids, corners with two OZnFe3 trigonal pyramids, edges with four OZn2Fe3 trigonal bipyramids, and edges with two OZnFe3 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to three Fe3+ and two Zn2+ atoms to form OZn2Fe3 trigonal bipyramids that share corners with five OZn2Fe3 trigonal bipyramids, corners with two OZnFe3 trigonal pyramids, edges with four OZn2Fe3 trigonal bipyramids, and edges with two OZnFe3 trigonal pyramids.