Materials Data on Y2Cr2O7 by Materials Project

Abstract

Y3Cr4O12YO2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of one yttrium;dihydrate molecule and one Y3Cr4O12 framework. In the Y3Cr4O12 framework, there are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a distorted linear geometry to four O2- atoms. There are two shorter (1.82 Å) and two longer (2.49 Å) Y–O bond lengths. In the second Y3+ site, Y3+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Y–O bond lengths are 1.59 Å. In the third Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.02–2.52 Å. There are four inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded in a distorted linear geometry to four O2- atoms. There is two shorter (1.48 Å) and two longer (1.97 Å) Cr–O bond length. In the second Cr4+ site, Cr4+ is bonded in a distorted linear geometry to four O2- atoms. There is two shorter (1.58 Å) and two longer (2.35 Å) Cr–O bond length. In the third Cr4+ site, Cr4+ is bonded in a linear geometry to four O2- atoms. There is two shorter (1.29 Å) and two longer (2.26 Å) Cr–O bond length. In the fourth Cr4+ site, Cr4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 2.11–2.45 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cr4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one Cr4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Y3+ and two Cr4+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cr4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Cr4+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Y3+ and one Cr4+ atom.