Materials Data on Zn2Fe2O5 by Materials Project

Abstract

Fe2Zn2O5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three FeO4 tetrahedra and corners with six ZnO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.82–1.98 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three FeO4 tetrahedra and corners with six ZnO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.83–1.98 Å. In the third Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three FeO4 tetrahedra and corners with six ZnO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.83–1.98 Å. In the fourth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three FeO4 tetrahedra and corners with six ZnO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.83–1.98 Å. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra, corners with six FeO4 tetrahedra, and an edgeedge with one ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.92–2.12 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra, corners with six FeO4 tetrahedra, and an edgeedge with one ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.92–2.11 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra, corners with six FeO4 tetrahedra, and an edgeedge with one ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.92–2.11 Å. In the fourth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra, corners with six FeO4 tetrahedra, and an edgeedge with one ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.92–2.11 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Fe3+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Fe3+ and two equivalent Zn2+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Fe3+ and two equivalent Zn2+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Fe3+ and two equivalent Zn2+ atoms. In the fifth O2- site, O2- is bonded to two equivalent Fe3+ and two Zn2+ atoms to form a mixture of corner and edge-sharing OZn2Fe2 tetrahedra. In the sixth O2- site, O2- is bonded to two equivalent Fe3+ and two Zn2+ atoms to form a mixture of corner and edge-sharing OZn2Fe2 tetrahedra. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Fe3+ and two equivalent Zn2+ atoms. In the eighth O2- site, O2- is bonded to two equivalent Fe3+ and two Zn2+ atoms to form a mixture of corner and edge-sharing OZn2Fe2 tetrahedra. In the ninth O2- site, O2- is bonded in a linear geometry to two Fe3+ atoms. In the tenth O2- site, O2- is bonded to two equivalent Fe3+ and two Zn2+ atoms to form a mixture of corner and edge-sharing OZn2Fe2 tetrahedra.