Materials Data on CaNdAlO4 by Materials Project

Abstract

CaNdAlO4 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.64 Å. Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.64 Å. Al3+ is bonded to six O2- atoms to form corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Al–O bond distances ranging from 1.86–2.17 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+, four equivalent Nd3+, and one Al3+ atom to form distorted OCaNd4Al octahedra that share corners with seventeen OCa2Nd2Al2 octahedra, edges with eight OCaNd4Al octahedra, and faces with four equivalent OCa2Nd2Al2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the second O2- site, O2- is bonded to four equivalent Ca2+, one Nd3+, and one Al3+ atom to form distorted OCa4NdAl octahedra that share corners with seventeen OCa2Nd2Al2 octahedra, edges with eight OCaNd4Al octahedra, and faces with four equivalent OCa2Nd2Al2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the third O2- site, O2- is bonded to two equivalent Ca2+, two equivalent Nd3+, and two equivalent Al3+ atoms to form a mixture of distorted edge, face, and corner-sharing OCa2Nd2Al2 octahedra. The corner-sharing octahedra tilt angles range from 9–55°.