Materials Data on Sr4GaN3O by Materials Project
Sr4GaN3O crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six N3- atoms to form a mixture of distorted edge and corner-sharing SrN6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Sr–N bond distances ranging from 2.57–3.15 Å. In the second Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to three N3- and two equivalent O2- atoms. There are a spread of Sr–N bond distances ranging from 2.50–2.97 Å. There are one shorter (2.52 Å) and one longer (2.71 Å) Sr–O bond lengths. In the third Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to three N3- and three equivalent O2- atoms. There are a spread of Sr–N bond distances ranging from 2.57–2.82 Å. There are a spread of Sr–O bond distances ranging from 2.62–3.26 Å. In the fourth Sr2+ site, Sr2+ is bonded to five N3- and one O2- atom to form distorted SrN5O octahedra that share corners with four equivalent SrN5O octahedra and edges with four equivalent SrN6 octahedra. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Sr–N bond distances ranging from 2.48–2.97 Å. The Sr–O bond length is 2.93 Å. Ga3+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of Ga–N bond distances ranging from 1.90–1.93 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 7-coordinate geometry to six Sr2+ and one Ga3+ atom. In the second N3- site, N3- is bonded to five Sr2+ and one Ga3+ atom to form a mixture of edge and corner-sharing NSr5Ga octahedra. The corner-sharing octahedra tilt angles range from 5–6°. In the third N3- site, N3- is bonded in a 7-coordinate geometry to six Sr2+ and one Ga3+ atom. O2- is bonded in a 6-coordinate geometry to six Sr2+ atoms.