Materials Data on Sr4GaCN5 by Materials Project

Abstract

Sr4GaCN5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four 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 2.60–3.23 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to five N3- atoms. There are a spread of Sr–N bond distances ranging from 2.49–2.81 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 2.49–3.13 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Sr–N bond distances ranging from 2.51–3.13 Å. Ga3+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of Ga–N bond distances ranging from 1.91–1.93 Å. C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.23 Å) and one longer (1.24 Å) C–N bond length. There are five 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 in a 7-coordinate geometry to six Sr2+ and one Ga3+ atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to four Sr2+ and one C4+ atom. In the fourth N3- site, N3- is bonded in a 1-coordinate geometry to three Sr2+ and one C4+ atom. In the fifth 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 7–10°.