Materials Data on Sr8(MnN3)3 by Materials Project
Sr8(MnN3)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are eight inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to five N3- atoms to form distorted SrN5 square pyramids that share corners with five SrN6 pentagonal pyramids, corners with two equivalent SrN5 trigonal bipyramids, an edgeedge with one SrN6 pentagonal pyramid, edges with two SrN5 square pyramids, and an edgeedge with one SrN5 trigonal bipyramid. There are a spread of Sr–N bond distances ranging from 2.58–2.80 Å. In the second Sr2+ site, Sr2+ is bonded to five N3- atoms to form distorted SrN5 trigonal bipyramids that share corners with two equivalent SrN6 pentagonal pyramids, corners with three SrN5 square pyramids, an edgeedge with one SrN6 pentagonal pyramid, an edgeedge with one SrN5 square pyramid, and edges with two SrN5 trigonal bipyramids. There are a spread of Sr–N bond distances ranging from 2.65–2.81 Å. In the third 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 2.71–3.14 Å. In the fourth Sr2+ site, Sr2+ is bonded to six N3- atoms to form distorted SrN6 pentagonal pyramids that share a cornercorner with one SrN6 pentagonal pyramid, corners with three SrN5 square pyramids, a cornercorner with one SrN5 trigonal bipyramid, edges with two SrN6 pentagonal pyramids, edges with two SrN5 square pyramids, and edges with two SrN5 trigonal bipyramids. There are a spread of Sr–N bond distances ranging from 2.64–2.96 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Sr–N bond distances ranging from 2.62–2.80 Å. In the sixth Sr2+ site, Sr2+ is bonded to six N3- atoms to form distorted SrN6 pentagonal pyramids that share a cornercorner with one SrN6 pentagonal pyramid, corners with five SrN5 square pyramids, corners with two equivalent SrN5 trigonal bipyramids, an edgeedge with one SrN6 pentagonal pyramid, an edgeedge with one SrN5 square pyramid, and edges with two equivalent SrN5 trigonal bipyramids. There are a spread of Sr–N bond distances ranging from 2.65–2.83 Å. In the seventh Sr2+ site, Sr2+ is bonded to five N3- atoms to form distorted SrN5 square pyramids that share corners with three SrN6 pentagonal pyramids, corners with two SrN5 trigonal bipyramids, edges with two SrN6 pentagonal pyramids, an edgeedge with one SrN5 square pyramid, and an edgeedge with one SrN5 trigonal bipyramid. There are a spread of Sr–N bond distances ranging from 2.60–2.85 Å. In the eighth Sr2+ site, Sr2+ is bonded to five N3- atoms to form distorted SrN5 trigonal bipyramids that share a cornercorner with one SrN6 pentagonal pyramid, a cornercorner with one SrN5 square pyramid, edges with three SrN6 pentagonal pyramids, an edgeedge with one SrN5 square pyramid, and an edgeedge with one SrN5 trigonal bipyramid. There are a spread of Sr–N bond distances ranging from 2.54–2.87 Å. There are three inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of Mn–N bond distances ranging from 1.71–1.76 Å. In the second Mn+3.67+ site, Mn+3.67+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of Mn–N bond distances ranging from 1.70–1.78 Å. In the third Mn+3.67+ site, Mn+3.67+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.74 Å) and one longer (1.78 Å) Mn–N bond length. There are nine inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to five Sr2+ and one Mn+3.67+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to five Sr2+ and one Mn+3.67+ atom. In the third N3- site, N3- is bonded to five Sr2+ and one Mn+3.67+ atom to form distorted edge-sharing NSr5Mn octahedra. In the fourth N3- site, N3- is bonded to five Sr2+ and one Mn+3.67+ atom to form a mixture of distorted corner and edge-sharing NSr5Mn octahedra. The corner-sharing octahedra tilt angles range from 9–30°. In the fifth N3- site, N3- is bonded to five Sr2+ and one Mn+3.67+ atom to form a mixture of distorted corner and edge-sharing NSr5Mn octahedra. The corner-sharing octahedra tilt angles range from 9–30°. In the sixth N3- site, N3- is bonded in a 6-coordinate geometry to five Sr2+ and one Mn+3.67+ atom. In the seventh N3- site, N3- is bonded in a 1-coordinate geometry to five Sr2+ and one Mn+3.67+ atom. In the eighth N3- site, N3- is bonded in a 1-coordinate geometry to five Sr2+ and one Mn+3.67+ atom. In the ninth N3- site, N3- is bonded in a 1-coordinate geometry to four Sr2+ and one Mn+3.67+ atom.