Materials Data on Sr3CrN4 by Materials Project

Abstract

Sr3CrN4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first 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 2.51–2.98 Å. In the second 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 2.59–3.04 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 2.55–2.92 Å. Cr6+ is bonded in a tetrahedral geometry to four N3- atoms. There are a spread of Cr–N bond distances ranging from 1.74–1.77 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to four Sr2+ and one Cr6+ atom. In the second N3- site, N3- is bonded in a 5-coordinate geometry to four Sr2+ and one Cr6+ atom. In the third N3- site, N3- is bonded in a 5-coordinate geometry to four Sr2+ and one Cr6+ atom. In the fourth N3- site, N3- is bonded in a 6-coordinate geometry to five Sr2+ and one Cr6+ atom.