Materials Data on Ba3(GaN2)2 by Materials Project

Abstract

Ba3(GaN2)2 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 6-coordinate geometry to six N3- atoms. There are a spread of Ba–N bond distances ranging from 2.84–3.12 Å. In the second 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 2.66–2.92 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four N3- atoms to form edge-sharing GaN4 tetrahedra. There are two shorter (2.03 Å) and two longer (2.07 Å) Ga–N bond lengths. In the second Ga3+ site, Ga3+ is bonded to four N3- atoms to form edge-sharing GaN4 tetrahedra. There are two shorter (1.99 Å) and two longer (2.03 Å) Ga–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to four Ba2+ and two Ga3+ atoms. In the second N3- site, N3- is bonded in a 5-coordinate geometry to three Ba2+ and two Ga3+ atoms.