DOI: 10.17188/1689258
title: Materials Data on Ba5LiMo2N7Cl2 by Materials Project

description: LiBa5Mo2N7Cl2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Li1+ is bonded to four N3- and one Cl1- atom to form distorted LiN4Cl square pyramids that share a cornercorner with one BaN3Cl3 pentagonal pyramid, corners with two equivalent MoN4 tetrahedra, an edgeedge with one MoN4 tetrahedra, and faces with two equivalent BaN5Cl2 pentagonal bipyramids. There are two shorter (2.05 Å) and two longer (2.60 Å) Li–N bond lengths. The Li–Cl bond length is 2.86 Å. There are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to six N3- and two Cl1- atoms. There are a spread of Ba–N bond distances ranging from 2.74–3.21 Å. There are one shorter (3.24 Å) and one longer (3.53 Å) Ba–Cl bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to eight N3- and one Cl1- atom. There are a spread of Ba–N bond distances ranging from 2.98–3.32 Å. The Ba–Cl bond length is 3.69 Å. In the third Ba2+ site, Ba2+ is bonded to three N3- and three Cl1- atoms to form BaN3Cl3 pentagonal pyramids that share corners with three equivalent BaN5Cl2 pentagonal bipyramids, corners with two equivalent BaN3Cl3 pentagonal pyramids, a cornercorner with one LiN4Cl square pyramid, and edges with two MoN4 tetrahedra. There are a spread of Ba–N bond distances ranging from 2.74–2.77 Å. There are two shorter (3.09 Å) and one longer (3.23 Å) Ba–Cl bond lengths. In the fourth Ba2+ site, Ba2+ is bonded to five N3- and two equivalent Cl1- atoms to form distorted BaN5Cl2 pentagonal bipyramids that share corners with two equivalent BaN5Cl2 pentagonal bipyramids, corners with three equivalent BaN3Cl3 pentagonal pyramids, corners with three equivalent MoN4 tetrahedra, an edgeedge with one MoN4 tetrahedra, and faces with two equivalent LiN4Cl square pyramids. There are a spread of Ba–N bond distances ranging from 2.69–3.12 Å. Both Ba–Cl bond lengths are 3.41 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to five N3- and two Cl1- atoms. There are a spread of Ba–N bond distances ranging from 2.77–3.16 Å. There are one shorter (3.26 Å) and one longer (3.33 Å) Ba–Cl 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 corners with three equivalent BaN5Cl2 pentagonal bipyramids, a cornercorner with one MoN4 tetrahedra, an edgeedge with one BaN3Cl3 pentagonal pyramid, and an edgeedge with one LiN4Cl square pyramid. There are a spread of Mo–N bond distances ranging from 1.86–1.93 Å. In the second Mo6+ site, Mo6+ is bonded to four N3- atoms to form MoN4 tetrahedra that share corners with two equivalent LiN4Cl square pyramids, a cornercorner with one MoN4 tetrahedra, an edgeedge with one BaN5Cl2 pentagonal bipyramid, and an edgeedge with one BaN3Cl3 pentagonal pyramid. There are a spread of Mo–N bond distances ranging from 1.86–1.93 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to one Li1+, four Ba2+, and one Mo6+ atom. In the second N3- site, N3- is bonded in a 5-coordinate geometry to three Ba2+ and two Mo6+ atoms. In the third N3- site, N3- is bonded in a 1-coordinate geometry to four Ba2+ and one Mo6+ atom. In the fourth N3- site, N3- is bonded in a 6-coordinate geometry to one Li1+, four Ba2+, and one Mo6+ atom. In the fifth N3- site, N3- is bonded in a 5-coordinate geometry to four Ba2+ and one Mo6+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to five Ba2+ atoms to form distorted corner-sharing ClBa5 trigonal bipyramids. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to one Li1+ and five Ba2+ atoms.