DOI: 10.17188/1706998
title: Materials Data on Zr4Cr5O28 by Materials Project

description: Zr4Cr5O26O2 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional and consists of two hydrogen peroxide molecules and one Zr4Cr5O26 framework. In the Zr4Cr5O26 framework, there are four inequivalent Zr sites. In the first Zr site, Zr is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Zr–O bond distances ranging from 1.95–2.51 Å. In the second Zr site, Zr is bonded to seven O atoms to form ZrO7 pentagonal bipyramids that share corners with three CrO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.03–2.25 Å. In the third Zr site, Zr is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Zr–O bond distances ranging from 1.94–2.53 Å. In the fourth Zr site, Zr is bonded to seven O atoms to form ZrO7 pentagonal bipyramids that share corners with three CrO4 tetrahedra and an edgeedge with one CrO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.10–2.33 Å. There are five inequivalent Cr sites. In the first Cr site, Cr is bonded in a tetrahedral geometry to four O atoms. There are a spread of Cr–O bond distances ranging from 1.59–1.71 Å. In the second Cr site, Cr is bonded to four O atoms to form CrO4 tetrahedra that share corners with three ZrO7 pentagonal bipyramids. There are a spread of Cr–O bond distances ranging from 1.59–1.72 Å. In the third Cr site, Cr is bonded in a tetrahedral geometry to four O atoms. There are a spread of Cr–O bond distances ranging from 1.60–1.71 Å. In the fourth Cr site, Cr is bonded to four O atoms to form CrO4 tetrahedra that share corners with three ZrO7 pentagonal bipyramids. There are a spread of Cr–O bond distances ranging from 1.59–1.72 Å. In the fifth Cr site, Cr is bonded to four O atoms to form CrO4 tetrahedra that share an edgeedge with one ZrO7 pentagonal bipyramid. There are a spread of Cr–O bond distances ranging from 1.60–1.76 Å. There are twenty-one inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cr atom. In the second O site, O is bonded in a single-bond geometry to one Cr atom. In the third O site, O is bonded in a single-bond geometry to one Cr atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Zr and one Cr atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Zr and one Cr atom. In the sixth O site, O is bonded in a distorted linear geometry to one Zr and one Cr atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Zr and one Cr atom. In the eighth O site, O is bonded in a single-bond geometry to one Cr atom. In the ninth O site, O is bonded in a single-bond geometry to one Cr atom. In the tenth O site, O is bonded in a distorted T-shaped geometry to two Zr and one Cr atom. In the eleventh O site, O is bonded in a distorted T-shaped geometry to two Zr and one O atom. The O–O bond length is 1.37 Å. In the twelfth O site, O is bonded in a linear geometry to one Zr and one Cr atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Zr and one Cr atom. In the fourteenth O site, O is bonded in a distorted T-shaped geometry to two Zr and one Cr atom. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to two Zr atoms. In the sixteenth O site, O is bonded in a 3-coordinate geometry to two Zr and one O atom. The O–O bond length is 1.37 Å. In the seventeenth O site, O is bonded in a 3-coordinate geometry to two Zr and one O atom. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to one Zr and one Cr atom. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to one Zr and one Cr atom. In the twentieth O site, O is bonded in a 3-coordinate geometry to two Zr and one O atom. In the twenty-first O site, O is bonded in a bent 120 degrees geometry to two Zr atoms.