Materials Data on CaNdCoO4 by Materials Project

Abstract

NdCaCoO4 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Cmcm 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 2.28–2.69 Å. Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.30–2.70 Å. Co3+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Co–O bond distances ranging from 1.89–2.11 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 Co3+ atoms to form distorted OCa2Nd2Co2 octahedra that share corners with fourteen OCa2Nd3Co octahedra, edges with two equivalent OCa2Nd2Co2 octahedra, and faces with eight OCa2Nd3Co octahedra. The corner-sharing octahedra tilt angles range from 1–54°. In the second O2- site, O2- is bonded to two equivalent Ca2+, three equivalent Nd3+, and one Co3+ atom to form distorted OCa2Nd3Co octahedra that share corners with seventeen OCa2Nd3Co octahedra, edges with eight OCa2Nd3Co octahedra, and faces with four equivalent OCa2Nd2Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the third O2- site, O2- is bonded to three equivalent Ca2+, two equivalent Nd3+, and one Co3+ atom to form distorted OCa3Nd2Co octahedra that share corners with seventeen OCa2Nd3Co octahedra, edges with eight OCa2Nd3Co octahedra, and faces with four equivalent OCa2Nd2Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°.