Materials Data on La4B2N5 by Materials Project

La4B2N5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent La+2.25+ sites. In the first La+2.25+ site, La+2.25+ is bonded to seven N3- atoms to form distorted LaN7 pentagonal bipyramids that share corners with two equivalent LaN7 pentagonal bipyramids, corners with four equivalent LaN6 pentagonal pyramids, edges with three equivalent LaN7 pentagonal bipyramids, edges with six equivalent LaN6 pentagonal pyramids, and faces with two equivalent LaN7 pentagonal bipyramids. There are a spread of La–N bond distances ranging from 2.47–2.75 Å. In the second La+2.25+ site, La+2.25+ is bonded to six N3- atoms to form distorted LaN6 pentagonal pyramids that share corners with four equivalent LaN7 pentagonal bipyramids, a cornercorner with one LaN6 pentagonal pyramid, edges with six equivalent LaN7 pentagonal bipyramids, and edges with four equivalent LaN6 pentagonal pyramids. There are a spread of La–N bond distances ranging from 2.52–2.66 Å. B3+ is bonded in a bent 120 degrees geometry to two N3- atoms. There is one shorter (1.48 Å) and one longer (1.49 Å) B–N bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to five La+2.25+ and one B3+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to five La+2.25+ and one B3+ atom. In the third N3- site, N3- is bonded to six La+2.25+ atoms to form edge-sharing NLa6 octahedra.