Materials Data on Zn2Cr2O5 by Materials Project

Abstract

Cr2Zn2O5 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to five O2- atoms to form distorted corner-sharing CrO5 trigonal bipyramids. There are a spread of Cr–O bond distances ranging from 1.94–2.08 Å. In the second Cr3+ site, Cr3+ is bonded to five O2- atoms to form distorted corner-sharing CrO5 trigonal bipyramids. There are a spread of Cr–O bond distances ranging from 1.94–2.08 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.03–2.61 Å. In the second 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 2.04–2.61 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two Cr3+ and four Zn2+ atoms. In the second O2- site, O2- is bonded to two equivalent Cr3+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OZn2Cr2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Cr3+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OZn2Cr2 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Cr3+ and two Zn2+ atoms to form a mixture of distorted edge and corner-sharing OZn2Cr2 trigonal pyramids. In the fifth O2- site, O2- is bonded to two equivalent Cr3+ and two Zn2+ atoms to form a mixture of distorted edge and corner-sharing OZn2Cr2 trigonal pyramids.