Materials Data on Sr8Co3N8 by Materials Project

Abstract

Sr8Co3N8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to five N3- atoms to form a mixture of edge and corner-sharing SrN5 square pyramids. There are a spread of Sr–N bond distances ranging from 2.67–2.80 Å. In the second Sr2+ site, Sr2+ is bonded to five N3- atoms to form a mixture of distorted edge and corner-sharing SrN5 trigonal bipyramids. There are a spread of Sr–N bond distances ranging from 2.61–2.81 Å. In the third Sr2+ site, Sr2+ is bonded to five N3- atoms to form a mixture of distorted edge and corner-sharing SrN5 trigonal bipyramids. There are a spread of Sr–N bond distances ranging from 2.50–3.06 Å. In the fourth Sr2+ site, Sr2+ is bonded to five N3- atoms to form a mixture of edge and corner-sharing SrN5 trigonal bipyramids. There are a spread of Sr–N bond distances ranging from 2.61–2.73 Å. There are two inequivalent Co+2.67+ sites. In the first Co+2.67+ site, Co+2.67+ is bonded in a linear geometry to two equivalent N3- atoms. Both Co–N bond lengths are 1.80 Å. In the second Co+2.67+ site, Co+2.67+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of Co–N bond distances ranging from 1.74–1.78 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to five Sr2+ and one Co+2.67+ atom to form a mixture of distorted edge and corner-sharing NSr5Co octahedra. The corner-sharing octahedra tilt angles range from 16–49°. In the second N3- site, N3- is bonded to five Sr2+ and one Co+2.67+ atom to form a mixture of distorted edge and corner-sharing NSr5Co octahedra. The corner-sharing octahedra tilt angles range from 17–49°. In the third N3- site, N3- is bonded to five Sr2+ and one Co+2.67+ atom to form a mixture of distorted edge and corner-sharing NSr5Co octahedra. The corner-sharing octahedra tilt angles range from 18–63°. In the fourth N3- site, N3- is bonded to five Sr2+ and one Co+2.67+ atom to form a mixture of distorted edge and corner-sharing NSr5Co octahedra. The corner-sharing octahedra tilt angles range from 0–63°.