Materials Data on Sr5Mo2N7 by Materials Project

Abstract

Sr5Mo2N7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Sr2+ sites. In the first 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 2.59–3.07 Å. In the second Sr2+ site, Sr2+ is bonded to five N3- atoms to form distorted SrN5 square pyramids that share corners with two equivalent SrN6 octahedra, a cornercorner with one SrN6 pentagonal pyramid, corners with three MoN4 tetrahedra, edges with two equivalent SrN6 pentagonal pyramids, edges with two equivalent SrN5 square pyramids, and an edgeedge with one MoN4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–83°. There are a spread of Sr–N bond distances ranging from 2.56–2.74 Å. In the third Sr2+ site, Sr2+ is bonded to six N3- atoms to form distorted SrN6 octahedra that share corners with three equivalent SrN6 pentagonal pyramids, corners with two equivalent SrN5 square pyramids, corners with three MoN4 tetrahedra, a cornercorner with one SrN5 trigonal bipyramid, edges with two equivalent SrN6 octahedra, edges with two equivalent MoN4 tetrahedra, and edges with two equivalent SrN5 trigonal bipyramids. There are a spread of Sr–N bond distances ranging from 2.58–2.94 Å. In the fourth Sr2+ site, Sr2+ is bonded to five N3- atoms to form distorted SrN5 trigonal bipyramids that share a cornercorner with one SrN6 octahedra, corners with three equivalent SrN6 pentagonal pyramids, corners with four MoN4 tetrahedra, edges with two equivalent SrN6 octahedra, an edgeedge with one SrN6 pentagonal pyramid, an edgeedge with one MoN4 tetrahedra, and an edgeedge with one SrN5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 19°. There are a spread of Sr–N bond distances ranging from 2.56–2.74 Å. In the fifth Sr2+ site, Sr2+ is bonded to six N3- atoms to form distorted SrN6 pentagonal pyramids that share corners with three equivalent SrN6 octahedra, a cornercorner with one SrN5 square pyramid, corners with two equivalent MoN4 tetrahedra, corners with three equivalent SrN5 trigonal bipyramids, an edgeedge with one SrN6 pentagonal pyramid, edges with two equivalent SrN5 square pyramids, edges with two equivalent MoN4 tetrahedra, and an edgeedge with one SrN5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 26–73°. There are a spread of Sr–N bond distances ranging from 2.60–2.95 Å. There are two inequivalent Mo+5.50+ sites. In the first Mo+5.50+ site, Mo+5.50+ is bonded to four N3- atoms to form MoN4 tetrahedra that share corners with two equivalent SrN6 octahedra, corners with two equivalent SrN6 pentagonal pyramids, a cornercorner with one SrN5 square pyramid, corners with two equivalent SrN5 trigonal bipyramids, an edgeedge with one SrN5 square pyramid, and an edgeedge with one MoN4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–89°. There are a spread of Mo–N bond distances ranging from 1.84–2.04 Å. In the second Mo+5.50+ site, Mo+5.50+ is bonded to four N3- atoms to form MoN4 tetrahedra that share a cornercorner with one SrN6 octahedra, corners with two equivalent SrN5 square pyramids, corners with two equivalent SrN5 trigonal bipyramids, edges with two equivalent SrN6 octahedra, edges with two equivalent SrN6 pentagonal pyramids, and an edgeedge with one SrN5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 14°. There are a spread of Mo–N bond distances ranging from 1.88–1.90 Å. There are seven inequivalent N3- sites. In the first N3- site, N3- is bonded to three Sr2+ and two equivalent Mo+5.50+ atoms to form a mixture of distorted corner and edge-sharing NSr3Mo2 square pyramids. In the second N3- site, N3- is bonded in a 4-coordinate geometry to three Sr2+ and one Mo+5.50+ atom. In the third N3- site, N3- is bonded to four Sr2+ and one Mo+5.50+ atom to form distorted NSr4Mo square pyramids that share corners with two NSr3Mo2 square pyramids, corners with two equivalent NSr4Mo trigonal bipyramids, and edges with two NSr4Mo square pyramids. In the fourth N3- site, N3- is bonded in a 6-coordinate geometry to five Sr2+ and one Mo+5.50+ atom. In the fifth N3- site, N3- is bonded to four Sr2+ and one Mo+5.50+ atom to form distorted NSr4Mo trigonal bipyramids that share corners with five NSr3Mo2 square pyramids, an edgeedge with one NSr4Mo square pyramid, and edges with two equivalent NSr4Mo trigonal bipyramids. In the sixth N3- site, N3- is bonded to four Sr2+ and one Mo+5.50+ atom to form distorted NSr4Mo square pyramids that share a cornercorner with one NSr4Mo square pyramid, a cornercorner with one NSr4Mo trigonal bipyramid, edges with three NSr3Mo2 square pyramids, and an edgeedge with one NSr4Mo trigonal bipyramid. In the seventh N3- site, N3- is bonded in a 6-coordinate geometry to five Sr2+ and one Mo+5.50+ atom.