Materials Data on Sr3Ga3N5 by Materials Project

Abstract

Sr3Ga3N5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Sr–N bond distances ranging from 2.53–2.82 Å. In the second Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Sr–N bond distances ranging from 2.51–2.70 Å. In the third Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Sr–N bond distances ranging from 2.55–3.12 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four N3- atoms to form a mixture of corner and edge-sharing GaN4 tetrahedra. There are a spread of Ga–N bond distances ranging from 1.96–2.09 Å. In the second Ga3+ site, Ga3+ is bonded to four N3- atoms to form a mixture of corner and edge-sharing GaN4 tetrahedra. There are a spread of Ga–N bond distances ranging from 1.95–2.03 Å. In the third Ga3+ site, Ga3+ is bonded to four N3- atoms to form a mixture of corner and edge-sharing GaN4 tetrahedra. There are a spread of Ga–N bond distances ranging from 1.94–2.06 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to three Sr2+ and three Ga3+ atoms. In the second N3- site, N3- is bonded in a 4-coordinate geometry to three Sr2+ and two Ga3+ atoms. In the third N3- site, N3- is bonded in a 3-coordinate geometry to two Sr2+ and three Ga3+ atoms. In the fourth N3- site, N3- is bonded in a 5-coordinate geometry to three Sr2+ and two Ga3+ atoms. In the fifth N3- site, N3- is bonded to four Sr2+ and two equivalent Ga3+ atoms to form edge-sharing NSr4Ga2 octahedra.