Materials Data on La3B2N5 by Materials Project

Abstract

La3B2N5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 1-coordinate geometry to nine N3- atoms. There are a spread of La–N bond distances ranging from 2.43–3.10 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 2.54–3.01 Å. In the third 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 2.43–2.91 Å. In the fourth 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 2.48–3.05 Å. In the fifth 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 2.58–2.87 Å. In the sixth 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 2.42–2.86 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three N3- atoms. There is one shorter (1.42 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 are a spread of B–N bond distances ranging from 1.47–1.49 Å. 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 1.42–1.50 Å. In the fourth 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 1.45–1.50 Å. There are ten inequivalent N3- sites. In the first N3- site, N3- is bonded to six La3+ atoms to form distorted edge-sharing NLa6 octahedra. In the second N3- site, N3- is bonded in a 1-coordinate geometry to five La3+ and one B3+ atom. In the third N3- site, N3- is bonded in a 1-coordinate geometry to five La3+ and one B3+ atom. In the fourth N3- site, N3- is bonded in a distorted single-bond 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 1-coordinate geometry to five La3+ and one B3+ atom. In the seventh N3- site, N3- is bonded in a distorted water-like geometry to four La3+ and two B3+ atoms. In the eighth N3- site, N3- is bonded in a distorted water-like geometry to four La3+ and two B3+ atoms. In the ninth N3- site, N3- is bonded in a 1-coordinate geometry to five La3+ and one B3+ atom. In the tenth N3- site, N3- is bonded in a 1-coordinate geometry to five La3+ and one B3+ atom.