DOI: 10.17188/1275442
title: Materials Data on Sr3MoN4 by Materials Project

description: Sr3MoN4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are five inequivalent Sr2+ sites. In the first 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 2.63–3.28 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 MoN4 tetrahedra, an edgeedge with one SrN6 pentagonal pyramid, an edgeedge with one MoN4 tetrahedra, and edges with two equivalent SrN5 trigonal bipyramids. There are a spread of Sr–N bond distances ranging from 2.53–2.87 Å. In the third Sr2+ site, Sr2+ is bonded to six N3- atoms to form distorted SrN6 pentagonal pyramids that share corners with two MoN4 tetrahedra, corners with two equivalent SrN5 trigonal bipyramids, an edgeedge with one SrN6 pentagonal pyramid, edges with two equivalent MoN4 tetrahedra, and an edgeedge with one SrN5 trigonal bipyramid. There are a spread of Sr–N bond distances ranging from 2.64–2.75 Å. In the fourth 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 2.50–2.95 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four N3- atoms. There are two shorter (2.60 Å) and two longer (2.65 Å) Sr–N bond lengths. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four N3- atoms to form MoN4 tetrahedra that share a cornercorner with one SrN6 pentagonal pyramid, corners with two equivalent SrN5 trigonal bipyramids, and edges with two equivalent SrN6 pentagonal pyramids. There are a spread of Mo–N bond distances ranging from 1.87–1.90 Å. In the second Mo6+ site, Mo6+ is bonded to four N3- atoms to form MoN4 tetrahedra that share corners with two equivalent SrN6 pentagonal pyramids, corners with two equivalent SrN5 trigonal bipyramids, and edges with two equivalent SrN5 trigonal bipyramids. There is two shorter (1.87 Å) and two longer (1.90 Å) Mo–N bond length. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a 5-coordinate geometry to four Sr2+ and one Mo6+ atom. In the second N3- site, N3- is bonded in a 5-coordinate geometry to five Sr2+ and one Mo6+ atom. In the third N3- site, N3- is bonded to three Sr2+ and one Mo6+ atom to form distorted NSr3Mo trigonal pyramids that share corners with two equivalent NSr4Mo trigonal bipyramids, an edgeedge with one NSr4Mo trigonal bipyramid, and an edgeedge with one NSr3Mo trigonal pyramid. In the fourth N3- site, N3- is bonded in a 5-coordinate geometry to five Sr2+ and one Mo6+ atom. In the fifth N3- site, N3- is bonded in a 1-coordinate geometry to five Sr2+ and one Mo6+ atom. In the sixth N3- site, N3- is bonded to four Sr2+ and one Mo6+ atom to form distorted NSr4Mo trigonal bipyramids that share a cornercorner with one NSr4Mo trigonal bipyramid, corners with two equivalent NSr3Mo trigonal pyramids, an edgeedge with one NSr4Mo trigonal bipyramid, and an edgeedge with one NSr3Mo trigonal pyramid.