Materials Data on La5(BN3)2 by Materials Project

Abstract

La5(BN3)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent La+2.40+ sites. In the first La+2.40+ site, La+2.40+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of La–N bond distances ranging from 2.49–2.82 Å. In the second La+2.40+ site, La+2.40+ is bonded to seven N3- atoms to form distorted LaN7 pentagonal bipyramids that share corners with two equivalent LaN6 octahedra, edges with three equivalent LaN6 octahedra, edges with two equivalent LaN7 pentagonal bipyramids, and faces with two equivalent LaN7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 5°. There are a spread of La–N bond distances ranging from 2.51–2.79 Å. In the third La+2.40+ site, La+2.40+ is bonded to six N3- atoms to form LaN6 octahedra that share corners with four equivalent LaN7 pentagonal bipyramids, edges with two equivalent LaN6 octahedra, and edges with six equivalent LaN7 pentagonal bipyramids. There are two shorter (2.49 Å) and four longer (2.65 Å) La–N bond lengths. B3+ is bonded in a bent 120 degrees geometry to two N3- atoms. Both B–N bond lengths are 1.48 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to five La+2.40+ and one B3+ atom. In the second N3- site, N3- is bonded to six La+2.40+ atoms to form a mixture of edge and corner-sharing NLa6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third N3- site, N3- is bonded in a distorted single-bond geometry to five La+2.40+ and one B3+ atom.