Materials Data on NdTiCrO5 by Materials Project

Abstract

NdCrTiO5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.44–2.57 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent CrO5 square pyramids and edges with two equivalent TiO6 octahedra. There is two shorter (1.97 Å) and four longer (1.98 Å) Ti–O bond length. Cr3+ is bonded to five O2- atoms to form CrO5 square pyramids that share corners with four equivalent TiO6 octahedra and an edgeedge with one CrO5 square pyramid. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Cr–O bond distances ranging from 1.93–2.01 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+, one Ti4+, and one Cr3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ti4+ and one Cr3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+ and two equivalent Cr3+ atoms.