Materials Data on BaGeN2 by Materials Project

Abstract

BaGeN2 crystallizes in the orthorhombic Pbca 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 2.74–2.85 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to eight N3- atoms. There are a spread of Ba–N bond distances ranging from 2.84–3.38 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four N3- atoms to form corner-sharing GeN4 tetrahedra. There is three shorter (1.90 Å) and one longer (1.91 Å) Ge–N bond length. In the second Ge4+ site, Ge4+ is bonded to four N3- atoms to form corner-sharing GeN4 tetrahedra. There are a spread of Ge–N bond distances ranging from 1.89–1.92 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Ge4+ atoms. In the second N3- site, N3- is bonded in a 2-coordinate geometry to two Ba2+ and two equivalent Ge4+ atoms. In the third N3- site, N3- is bonded in a 2-coordinate geometry to three Ba2+ and two Ge4+ atoms. In the fourth N3- site, N3- is bonded in a 2-coordinate geometry to three equivalent Ba2+ and two Ge4+ atoms.