Materials Data on LaCrN3 by Materials Project

Abstract

LaCrN3 is Esseneite-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of La–N bond distances ranging from 2.50–2.89 Å. In the second La3+ site, La3+ is bonded to six N3- atoms to form LaN6 octahedra that share corners with six equivalent CrN4 tetrahedra and edges with two equivalent LaN6 octahedra. There are a spread of La–N bond distances ranging from 2.42–2.59 Å. Cr6+ is bonded to four N3- atoms to form CrN4 tetrahedra that share corners with three equivalent LaN6 octahedra and corners with two equivalent CrN4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–73°. There are a spread of Cr–N bond distances ranging from 1.65–1.87 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to three La3+ and one Cr6+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to two La3+ and one Cr6+ atom. In the third N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent La3+ and two equivalent Cr6+ atoms.