Materials Data on BaCrN2 by Materials Project

Abstract

BaCrN2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ba–N bond distances ranging from 2.81–3.01 Å. Cr4+ is bonded to four N3- atoms to form a mixture of edge and corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.79–1.87 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two equivalent Cr4+ atoms. In the second N3- site, N3- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two equivalent Cr4+ atoms.