Materials Data on ZnFeO2 by Materials Project

Abstract

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 FeO5 trigonal bipyramids, corners with four ZnO5 trigonal bipyramids, an edgeedge with one ZnO5 trigonal bipyramid, and edges with two equivalent FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.99–2.41 Å. In the second Fe2+ site, Fe2+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with two equivalent ZnO5 trigonal bipyramids, corners with four FeO5 trigonal bipyramids, edges with two equivalent FeO5 trigonal bipyramids, and a faceface with one ZnO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 2.06–2.25 Å. In the third Fe2+ site, Fe2+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with two equivalent ZnO5 trigonal bipyramids, corners with four FeO5 trigonal bipyramids, edges with two equivalent FeO5 trigonal bipyramids, and a faceface with one ZnO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 2.06–2.24 Å. In the fourth Fe2+ site, Fe2+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with four FeO5 trigonal bipyramids, corners with four ZnO5 trigonal bipyramids, an edgeedge with one ZnO5 trigonal bipyramid, and edges with two equivalent FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.99–2.38 Å. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share corners with six FeO5 trigonal bipyramids, an edgeedge with one FeO5 trigonal bipyramid, edges with two equivalent ZnO5 trigonal bipyramids, and a faceface with one FeO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.05–2.22 Å. In the second Zn2+ site, Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share corners with six FeO5 trigonal bipyramids, an edgeedge with one FeO5 trigonal bipyramid, edges with two equivalent ZnO5 trigonal bipyramids, and a faceface with one FeO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.06–2.24 Å. In the third Zn2+ site, Zn2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.90–2.13 Å. In the fourth Zn2+ site, Zn2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.90–2.13 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 tetrahedra that share corners with two equivalent OZnFe3 tetrahedra, corners with eight OZn2Fe3 trigonal bipyramids, 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 OZn2Fe3 trigonal bipyramids that share corners with four OZnFe3 tetrahedra and edges with four OZn2Fe3 trigonal bipyramids. In the third O2- site, O2- is bonded to three Fe2+ and two equivalent Zn2+ atoms to form OZn2Fe3 trigonal bipyramids that share corners with four OZnFe3 tetrahedra and edges with four OZn2Fe3 trigonal bipyramids. In the fourth O2- site, O2- is bonded to three Fe2+ and one Zn2+ atom to form distorted OZnFe3 tetrahedra that share corners with two equivalent OZnFe3 tetrahedra, corners with eight OZn2Fe3 trigonal bipyramids, and an edgeedge with one OZn3Fe2 trigonal bipyramid. In the fifth O2- site, O2- is bonded to two equivalent Fe2+ and three Zn2+ atoms to form distorted OZn3Fe2 trigonal bipyramids that share corners with four OZnFe3 tetrahedra, an edgeedge with one OZnFe3 tetrahedra, and edges with four OZn2Fe3 trigonal bipyramids. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent 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 four OZnFe3 tetrahedra, an edgeedge with one OZnFe3 tetrahedra, and edges with four OZn2Fe3 trigonal bipyramids. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Fe2+ and three Zn2+ atoms.