Materials Data on Sr6CoC2N7 by Materials Project

Abstract

Sr6CoC2N7 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six N3- atoms to form a mixture of edge and corner-sharing SrN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Sr–N bond distances ranging from 2.61–3.10 Å. In the second 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 2.53–3.02 Å. In the third 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 2.58–2.81 Å. Co1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Co–N bond lengths are 1.83 Å. C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.24 Å) and one longer (1.25 Å) C–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to six Sr2+ atoms to form edge-sharing NSr6 octahedra. In the second N3- site, N3- is bonded to five Sr2+ and one Co1+ atom to form distorted NSr5Co octahedra that share a cornercorner with one NSr5Co octahedra and edges with four NSr6 octahedra. The corner-sharing octahedral tilt angles are 1°. 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 four Sr2+ and one C4+ atom.