DOI: 10.17188/1318624
title: Materials Data on ZnFeO2 by Materials Project

description: ZnFeO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with four FeO6 octahedra, corners with four ZnO5 square pyramids, an edgeedge with one ZnO5 square pyramid, and edges with two equivalent FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Fe–O bond distances ranging from 1.97–2.14 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four ZnO5 square pyramids, corners with two equivalent FeO5 trigonal bipyramids, edges with four FeO6 octahedra, and a faceface with one ZnO5 square pyramid. There are a spread of Fe–O bond distances ranging from 2.00–2.18 Å. In the third Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four ZnO5 square pyramids, corners with two equivalent FeO5 trigonal bipyramids, edges with four FeO6 octahedra, and a faceface with one ZnO5 square pyramid. There are a spread of Fe–O bond distances ranging from 2.00–2.36 Å. In the fourth Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.01–2.71 Å. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to five O2- atoms to form distorted ZnO5 square pyramids that share corners with four FeO6 octahedra, corners with two equivalent FeO5 trigonal bipyramids, edges with two equivalent ZnO5 square pyramids, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Zn–O bond distances ranging from 2.02–2.41 Å. In the second Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 square pyramids that share corners with four FeO6 octahedra, corners with two equivalent FeO5 trigonal bipyramids, edges with two equivalent ZnO5 square pyramids, an edgeedge with one FeO5 trigonal bipyramid, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. There are a spread of Zn–O bond distances ranging from 2.00–2.40 Å. In the third Zn2+ site, Zn2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Zn–O bond distances ranging from 2.00–2.27 Å. In the fourth Zn2+ site, Zn2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 2.12–2.52 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Fe2+ and one Zn2+ atom to form distorted OZnFe3 trigonal pyramids that share corners with four OZn2Fe3 trigonal bipyramids, corners with four OZnFe3 trigonal pyramids, edges with two equivalent OZn3Fe3 octahedra, and an edgeedge with one OZn3Fe2 trigonal bipyramid. In the second O2- site, O2- is bonded to three Fe2+ and two equivalent Zn2+ atoms to form distorted OZn2Fe3 trigonal bipyramids that share corners with four OZnFe3 trigonal pyramids, edges with two equivalent OZn3Fe3 octahedra, and edges with two equivalent OZn2Fe3 trigonal bipyramids. In the third O2- site, O2- is bonded to three Fe2+ and one Zn2+ atom to form distorted OZnFe3 trigonal pyramids that share a cornercorner with one OZn3Fe3 octahedra, a cornercorner with one OZn3Fe2 trigonal bipyramid, corners with six OZnFe3 trigonal pyramids, and an edgeedge with one OZn3Fe2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 15°. In the fourth O2- site, O2- is bonded to three Fe2+ and one Zn2+ atom to form OZnFe3 trigonal pyramids that share corners with two equivalent OZn3Fe3 octahedra, corners with four OZn2Fe3 trigonal bipyramids, corners with four OZnFe3 trigonal pyramids, and an edgeedge with one OZn3Fe3 octahedra. The corner-sharing octahedra tilt angles range from 21–22°. In the fifth O2- site, O2- is bonded to three Fe2+ and three Zn2+ atoms to form distorted OZn3Fe3 octahedra that share corners with two equivalent OZn3Fe2 trigonal bipyramids, corners with three OZnFe3 trigonal pyramids, edges with two equivalent OZn3Fe3 octahedra, edges with two equivalent OZn2Fe3 trigonal bipyramids, and edges with three OZnFe3 trigonal pyramids. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to three Fe2+ and three Zn2+ atoms. In the seventh O2- site, O2- is bonded to two equivalent Fe2+ and three Zn2+ atoms to form distorted OZn3Fe2 trigonal bipyramids that share corners with two equivalent OZn3Fe3 octahedra, corners with five OZnFe3 trigonal pyramids, edges with two equivalent OZn3Fe2 trigonal bipyramids, and edges with two OZnFe3 trigonal pyramids. The corner-sharing octahedra tilt angles range from 97–100°. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to three Fe2+ and three Zn2+ atoms.