Materials Data on BaMnN2 by Materials Project

Abstract

BaMnN2 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 2.82–2.96 Å. Mn4+ is bonded to four N3- atoms to form a mixture of corner and edge-sharing MnN4 tetrahedra. There are a spread of Mn–N bond distances ranging from 1.76–1.88 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 Mn4+ atoms. In the second N3- site, N3- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two equivalent Mn4+ atoms.