Materials Data on Ti2CrIn3O6 by Materials Project

Abstract

Ti2CrIn3O6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ti3+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ti–O bond lengths are 1.95 Å. Cr3+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cr–O bond lengths are 2.03 Å. There are two inequivalent In1+ sites. In the first In1+ site, In1+ is bonded to six O2- atoms to form edge-sharing InO6 octahedra. There are two shorter (2.17 Å) and four longer (2.25 Å) In–O bond lengths. In the second In1+ site, In1+ is bonded to six O2- atoms to form edge-sharing InO6 octahedra. There are two shorter (2.19 Å) and four longer (2.24 Å) In–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ti3+ and three In1+ atoms to form a mixture of distorted corner and edge-sharing OTiIn3 tetrahedra. In the second O2- site, O2- is bonded to one Cr3+ and three In1+ atoms to form a mixture of distorted corner and edge-sharing OCrIn3 tetrahedra.