DOI: 10.17188/1651886
title: Materials Data on Ba7Sr5(MoN4)4 by Materials Project

description: Ba7Sr5(MoN4)4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are seven inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ba–N bond distances ranging from 2.73–3.19 Å. In the second Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ba–N bond distances ranging from 2.74–3.25 Å. In the third Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ba–N bond distances ranging from 2.72–3.21 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ba–N bond distances ranging from 2.72–3.23 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ba–N bond distances ranging from 2.75–3.09 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ba–N bond distances ranging from 2.71–2.99 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ba–N bond distances ranging from 2.71–2.99 Å. There are five inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to six N3- atoms. There are a spread of Sr–N bond distances ranging from 2.55–3.24 Å. In the second Sr2+ site, Sr2+ is bonded to five N3- atoms to form distorted SrN5 trigonal bipyramids that share corners with three MoN4 tetrahedra, an edgeedge with one MoN4 tetrahedra, and an edgeedge with one SrN5 trigonal bipyramid. There are a spread of Sr–N bond distances ranging from 2.58–2.72 Å. In the third 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 2.57–2.74 Å. In the fourth Sr2+ site, Sr2+ is bonded to five N3- atoms to form distorted SrN5 trigonal bipyramids that share corners with three MoN4 tetrahedra, an edgeedge with one MoN4 tetrahedra, and an edgeedge with one SrN5 trigonal bipyramid. There are a spread of Sr–N bond distances ranging from 2.57–2.74 Å. In the fifth 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 2.61–3.04 Å. There are four 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 SrN5 trigonal bipyramid. There is two shorter (1.88 Å) and two longer (1.89 Å) Mo–N bond length. In the second Mo6+ site, Mo6+ is bonded to four N3- atoms to form MoN4 tetrahedra that share corners with two equivalent SrN5 trigonal bipyramids and an edgeedge with one SrN5 trigonal bipyramid. There is two shorter (1.88 Å) and two longer (1.89 Å) Mo–N bond length. In the third Mo6+ site, Mo6+ is bonded to four N3- atoms to form MoN4 tetrahedra that share a cornercorner with one SrN5 trigonal bipyramid. There is one shorter (1.88 Å) and three longer (1.89 Å) Mo–N bond length. In the fourth Mo6+ site, Mo6+ is bonded to four N3- atoms to form MoN4 tetrahedra that share corners with two equivalent SrN5 trigonal bipyramids and an edgeedge with one SrN5 trigonal bipyramid. There is one shorter (1.88 Å) and three longer (1.89 Å) Mo–N bond length. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to two Ba2+, one Sr2+, and one Mo6+ atom. In the second N3- site, N3- is bonded in a 4-coordinate geometry to two Ba2+, one Sr2+, and one Mo6+ atom. In the third N3- site, N3- is bonded in a 4-coordinate geometry to one Ba2+, three Sr2+, and one Mo6+ atom. In the fourth N3- site, N3- is bonded in a 4-coordinate geometry to two Ba2+, one Sr2+, and one Mo6+ atom. In the fifth N3- site, N3- is bonded in a 6-coordinate geometry to three Ba2+, two Sr2+, and one Mo6+ atom. In the sixth N3- site, N3- is bonded in a 6-coordinate geometry to four Ba2+, one Sr2+, and one Mo6+ atom. In the seventh N3- site, N3- is bonded to three Ba2+, two Sr2+, and one Mo6+ atom to form distorted NBa3Sr2Mo octahedra that share corners with two NBa3SrMo square pyramids and edges with two NBa2Sr2Mo square pyramids. In the eighth N3- site, N3- is bonded in a 6-coordinate geometry to four Ba2+, one Sr2+, and one Mo6+ atom. In the ninth N3- site, N3- is bonded in a 5-coordinate geometry to two Ba2+, two Sr2+, and one Mo6+ atom. In the tenth N3- site, N3- is bonded in a 5-coordinate geometry to two Ba2+, two Sr2+, and one Mo6+ atom. In the eleventh N3- site, N3- is bonded in a 5-coordinate geometry to one Ba2+, three Sr2+, and one Mo6+ atom. In the twelfth N3- site, N3- is bonded in a 5-coordinate geometry to two Ba2+, two Sr2+, and one Mo6+ atom. In the thirteenth N3- site, N3- is bonded to two Ba2+, two Sr2+, and one Mo6+ atom to form distorted edge-sharing NBa2Sr2Mo square pyramids. In the fourteenth N3- site, N3- is bonded in a 5-coordinate geometry to two Ba2+, two Sr2+, and one Mo6+ atom. In the fifteenth N3- site, N3- is bonded to three Ba2+, one Sr2+, and one Mo6+ atom to form distorted NBa3SrMo square pyramids that share a cornercorner with one NBa3Sr2Mo octahedra, corners with two equivalent NBa3SrMo square pyramids, and an edgeedge with one NBa3Sr2Mo octahedra. The corner-sharing octahedral tilt angles are 40°. In the sixteenth N3- site, N3- is bonded to three Ba2+, one Sr2+, and one Mo6+ atom to form distorted NBa3SrMo square pyramids that share a cornercorner with one NBa3Sr2Mo octahedra and corners with two equivalent NBa3SrMo square pyramids. The corner-sharing octahedral tilt angles are 24°.