DOI: 10.17188/1683307
title: Materials Data on Ba5LiGaN3F5 by Materials Project

description: LiBa5GaN3F5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with four BaN4F3 pentagonal bipyramids, and faces with two BaN3F4 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Li–F bond distances ranging from 1.99–2.40 Å. There are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to two N3- and seven F1- atoms. There are one shorter (2.75 Å) and one longer (2.82 Å) Ba–N bond lengths. There are a spread of Ba–F bond distances ranging from 2.84–2.94 Å. In the second Ba2+ site, Ba2+ is bonded to four N3- and three F1- atoms to form distorted BaN4F3 pentagonal bipyramids that share corners with four BaN4F3 pentagonal bipyramids, edges with two equivalent BaN4F3 pentagonal bipyramids, a faceface with one LiF6 octahedra, and faces with three BaN4F3 pentagonal bipyramids. There are a spread of Ba–N bond distances ranging from 2.75–2.95 Å. All Ba–F bond lengths are 2.89 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to two N3- and seven F1- atoms. There are one shorter (2.79 Å) and one longer (2.83 Å) Ba–N bond lengths. There are a spread of Ba–F bond distances ranging from 2.79–2.93 Å. In the fourth Ba2+ site, Ba2+ is bonded to three N3- and four F1- atoms to form distorted BaN3F4 pentagonal bipyramids that share a cornercorner with one LiF6 octahedra, corners with four BaN4F3 pentagonal bipyramids, a faceface with one LiF6 octahedra, and faces with three BaN4F3 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 3°. There are one shorter (2.71 Å) and two longer (2.97 Å) Ba–N bond lengths. There are a spread of Ba–F bond distances ranging from 2.78–2.85 Å. In the fifth Ba2+ site, Ba2+ is bonded to four N3- and three F1- atoms to form distorted BaN4F3 pentagonal bipyramids that share corners with three equivalent LiF6 octahedra, corners with four BaN4F3 pentagonal bipyramids, and faces with four BaN3F4 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Ba–N bond distances ranging from 2.78–3.01 Å. There are two shorter (2.82 Å) and one longer (3.01 Å) Ba–F bond lengths. Ga3+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of Ga–N bond distances ranging from 1.91–1.95 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to five Ba2+ and one Ga3+ atom to form distorted NBa5Ga octahedra that share a cornercorner with one FBa5Li octahedra, corners with three NBa5Ga octahedra, an edgeedge with one NBa5Ga octahedra, and edges with five FBa5Li octahedra. The corner-sharing octahedra tilt angles range from 23–41°. In the second N3- site, N3- is bonded in a 6-coordinate geometry to five Ba2+ and one Ga3+ atom. In the third N3- site, N3- is bonded to five Ba2+ and one Ga3+ atom to form distorted NBa5Ga octahedra that share corners with three NBa5Ga octahedra, corners with three FBa5Li octahedra, edges with two equivalent FBa5Li octahedra, and edges with three NBa5Ga octahedra. The corner-sharing octahedra tilt angles range from 21–43°. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Li1+ and five Ba2+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to two equivalent Li1+ and four Ba2+ atoms. In the third F1- site, F1- is bonded to one Li1+ and five Ba2+ atoms to form distorted FBa5Li octahedra that share corners with two NBa5Ga octahedra, corners with four FBa5Li octahedra, edges with two equivalent FBa5Li octahedra, and edges with four NBa5Ga octahedra. The corner-sharing octahedra tilt angles range from 1–44°. In the fourth F1- site, F1- is bonded to one Li1+ and five Ba2+ atoms to form distorted FBa5Li octahedra that share corners with two equivalent NBa5Ga octahedra, corners with four FBa5Li octahedra, edges with two equivalent FBa5Li octahedra, and edges with three equivalent NBa5Ga octahedra. The corner-sharing octahedra tilt angles range from 1–44°.