Materials Data on La5B4N9 by Materials Project

Abstract

La5B4N9 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine N3- atoms. There are a spread of La–N bond distances ranging from 2.48–3.08 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of La–N bond distances ranging from 2.57–2.82 Å. In the third La3+ site, La3+ is bonded to seven N3- atoms to form distorted edge-sharing LaN7 pentagonal bipyramids. There are a spread of La–N bond distances ranging from 2.40–2.86 Å. In the fourth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine N3- atoms. There are a spread of La–N bond distances ranging from 2.50–2.93 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three N3- atoms. There is one shorter (1.47 Å) and two longer (1.49 Å) B–N bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three N3- atoms. There is one shorter (1.44 Å) and two longer (1.48 Å) B–N bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of B–N bond distances ranging from 1.43–1.50 Å. There are seven inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to five La3+ and one B3+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to five La3+ and one B3+ atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to five La3+ and one B3+ atom. In the fourth N3- site, N3- is bonded in a 1-coordinate geometry to five La3+ and one B3+ atom. In the fifth N3- site, N3- is bonded in a distorted water-like geometry to four La3+ and two B3+ atoms. In the sixth N3- site, N3- is bonded in a distorted water-like geometry to four La3+ and two equivalent B3+ atoms. In the seventh N3- site, N3- is bonded in a distorted single-bond geometry to five La3+ and one B3+ atom.