Materials Data on Ba(CrN2)2 by Materials Project

Abstract

Ba(CrN2)2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve N3- atoms to form distorted BaN12 cuboctahedra that share corners with twelve equivalent CrN4 tetrahedra and edges with six equivalent CrN4 tetrahedra. There are six shorter (3.12 Å) and six longer (3.45 Å) Ba–N bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine N3- atoms. There are a spread of Ba–N bond distances ranging from 2.88–3.09 Å. Cr5+ is bonded to four N3- atoms to form CrN4 tetrahedra that share corners with two equivalent BaN12 cuboctahedra, corners with four equivalent CrN4 tetrahedra, and an edgeedge with one BaN12 cuboctahedra. There are a spread of Cr–N bond distances ranging from 1.77–1.82 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 120 degrees geometry to three Ba2+ and two equivalent Cr5+ atoms. In the second N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two Ba2+ and two equivalent Cr5+ atoms.