Materials Data on La3BN2O3 by Materials Project

Abstract

La3BN2O3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to four N3- and four O2- atoms. There are two shorter (2.70 Å) and two longer (2.75 Å) La–N bond lengths. There are a spread of La–O bond distances ranging from 2.37–2.68 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to three N3- and five O2- atoms. There are one shorter (2.51 Å) and two longer (2.66 Å) La–N bond lengths. There are a spread of La–O bond distances ranging from 2.42–2.89 Å. In the third La3+ site, La3+ is bonded in a 2-coordinate geometry to three N3- and five O2- atoms. There are one shorter (2.62 Å) and two longer (2.83 Å) La–N bond lengths. There are a spread of La–O bond distances ranging from 2.29–2.81 Å. B3+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. Both B–N bond lengths are 1.46 Å. The B–O bond length is 1.45 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond 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. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five La3+ and one B3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to five La3+ atoms. In the third O2- site, O2- is bonded to four La3+ atoms to form corner-sharing OLa4 tetrahedra.