Materials Data on Ba3(AlN2)2 by Materials Project

Abstract

Ba3(AlN2)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 2.82–3.17 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 2.67–2.92 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four N3- atoms to form edge-sharing AlN4 tetrahedra. There is two shorter (1.92 Å) and two longer (1.95 Å) Al–N bond length. In the second Al3+ site, Al3+ is bonded to four N3- atoms to form edge-sharing AlN4 tetrahedra. There is two shorter (1.95 Å) and two longer (1.97 Å) Al–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to three Ba2+ and two Al3+ atoms. In the second N3- site, N3- is bonded in a 6-coordinate geometry to four Ba2+ and two Al3+ atoms.