Materials Data on Sr8Mn2FeN8 by Materials Project
Sr8Mn2FeN8 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 distorted corner and edge-sharing SrN5 trigonal bipyramids. There are a spread of Sr–N bond distances ranging from 2.53–3.05 Å. In the second Sr2+ site, Sr2+ is bonded to five N3- atoms to form a mixture of distorted corner and edge-sharing SrN5 trigonal bipyramids. There are a spread of Sr–N bond distances ranging from 2.64–2.81 Å. In the third Sr2+ site, Sr2+ is bonded to five N3- atoms to form a mixture of corner and edge-sharing SrN5 square pyramids. There are a spread of Sr–N bond distances ranging from 2.67–2.82 Å. In the fourth Sr2+ site, Sr2+ is bonded to five N3- atoms to form a mixture of distorted corner and edge-sharing SrN5 trigonal bipyramids. There are a spread of Sr–N bond distances ranging from 2.64–2.79 Å. Mn+2.50+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of Mn–N bond distances ranging from 1.73–1.78 Å. Fe3+ is bonded in a linear geometry to two equivalent N3- atoms. Both Fe–N bond lengths are 1.84 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to five Sr2+ and one Mn+2.50+ atom to form distorted NSr5Mn octahedra that share corners with five NSr5Fe octahedra and edges with five NSr5Mn octahedra. The corner-sharing octahedra tilt angles range from 19–66°. In the second N3- site, N3- is bonded in a distorted single-bond geometry to five Sr2+ and one Mn+2.50+ atom. In the third N3- site, N3- is bonded to five Sr2+ and one Mn+2.50+ atom to form a mixture of distorted corner and edge-sharing NSr5Mn octahedra. The corner-sharing octahedral tilt angles are 16°. In the fourth N3- site, N3- is bonded to five Sr2+ and one Fe3+ atom to form distorted NSr5Fe octahedra that share corners with six NSr5Fe octahedra and edges with five NSr5Mn octahedra. The corner-sharing octahedra tilt angles range from 0–66°.