Materials Data on Sr8Fe3N8 by Materials Project
Sr8Fe3N8 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 2.66–2.88 Å. In the second 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 2.62–2.74 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 2.51–3.00 Å. In the fourth 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 2.62–2.80 Å. There are two inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of Fe–N bond distances ranging from 1.74–1.76 Å. In the second Fe+2.67+ site, Fe+2.67+ 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 Fe+2.67+ atom to form a mixture of distorted edge and corner-sharing NSr5Fe octahedra. The corner-sharing octahedra tilt angles range from 18–64°. In the second N3- site, N3- is bonded to five Sr2+ and one Fe+2.67+ atom to form a mixture of distorted edge and corner-sharing NSr5Fe octahedra. The corner-sharing octahedra tilt angles range from 0–64°. In the third N3- site, N3- is bonded to five Sr2+ and one Fe+2.67+ atom to form a mixture of distorted edge and corner-sharing NSr5Fe octahedra. The corner-sharing octahedra tilt angles range from 17–47°. In the fourth N3- site, N3- is bonded to five Sr2+ and one Fe+2.67+ atom to form a mixture of distorted edge and corner-sharing NSr5Fe octahedra. The corner-sharing octahedra tilt angles range from 16–47°.