Materials Data on CaNdCrO4 by Materials Project

Abstract

NdCaCrO4 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ca2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.76 Å. Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.27–2.76 Å. Cr3+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Cr–O bond distances ranging from 1.94–2.11 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+, two equivalent Nd3+, and two equivalent Cr3+ atoms to form distorted OCa2Nd2Cr2 octahedra that share corners with fourteen OCaNd4Cr octahedra, edges with two equivalent OCa2Nd2Cr2 octahedra, and faces with eight OCaNd4Cr octahedra. The corner-sharing octahedra tilt angles range from 7–53°. In the second O2- site, O2- is bonded to one Ca2+, four equivalent Nd3+, and one Cr3+ atom to form distorted OCaNd4Cr octahedra that share corners with seventeen OCaNd4Cr octahedra, edges with eight OCaNd4Cr octahedra, and faces with four equivalent OCa2Nd2Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–52°. In the third O2- site, O2- is bonded to four equivalent Ca2+, one Nd3+, and one Cr3+ atom to form distorted OCa4NdCr octahedra that share corners with seventeen OCaNd4Cr octahedra, edges with eight OCaNd4Cr octahedra, and faces with four equivalent OCa2Nd2Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°.