Materials Data on Y2Cr3O12 by Materials Project

Abstract

Y2Cr3O12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.34–2.46 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.32–2.49 Å. There are three inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.65 Å) and one longer (1.73 Å) Cr–O bond length. In the second Cr6+ site, Cr6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.64–1.74 Å. In the third Cr6+ site, Cr6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.63–1.72 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and one Cr6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Y3+ and one Cr6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Y3+ and one Cr6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one Cr6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Y3+ and one Cr6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Y3+ and one Cr6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and one Cr6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Y3+ and one Cr6+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Y3+ and one Cr6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Y3+ and one Cr6+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and one Cr6+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Y3+ and one Cr6+ atom.