Materials Data on LaTaN2O by Materials Project

Abstract

LaTaON2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to six N3- and two equivalent O2- atoms. There are a spread of La–N bond distances ranging from 2.47–2.97 Å. Both La–O bond lengths are 2.60 Å. Ta5+ is bonded to four N3- and two equivalent O2- atoms to form corner-sharing TaN4O2 octahedra. The corner-sharing octahedra tilt angles range from 8–28°. All Ta–N bond lengths are 2.08 Å. Both Ta–O bond lengths are 2.05 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to four equivalent La3+ and two equivalent Ta5+ atoms. In the second N3- site, N3- is bonded in a 4-coordinate geometry to two equivalent La3+ and two equivalent Ta5+ atoms. O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two equivalent Ta5+ atoms.