Materials Data on Ba3MgGeN4 by Materials Project

Abstract

Ba3MgGeN4 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Ba–N bond distances ranging from 2.76–2.82 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ba–N bond distances ranging from 2.82–3.16 Å. Mg2+ is bonded in a distorted rectangular see-saw-like geometry to four N3- atoms. All Mg–N bond lengths are 2.15 Å. Ge4+ is bonded in a tetrahedral geometry to four N3- atoms. There is two shorter (1.92 Å) and two longer (1.96 Å) Ge–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to four Ba2+, one Mg2+, and one Ge4+ atom. In the second N3- site, N3- is bonded in a 2-coordinate geometry to three Ba2+, one Mg2+, and one Ge4+ atom.