Materials Data on CaNdCrO4 by Materials Project

Abstract

NdCaCrO4 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.26–2.77 Å. Nd3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.30–2.75 Å. Cr3+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of Cr–O bond distances ranging from 1.97–2.10 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ca2+, two equivalent Nd3+, and two equivalent Cr3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, two equivalent Nd3+, and one Cr3+ atom. In the third O2- site, O2- is bonded to two equivalent Ca2+, two equivalent Nd3+, and one Cr3+ atom to form distorted corner-sharing OCa2Nd2Cr square pyramids.