Materials Data on LaSiNO2 by Materials Project

Abstract

LaSiO2N crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to six equivalent N3- and six equivalent O2- atoms to form face-sharing LaN6O6 cuboctahedra. All La–N bond lengths are 2.57 Å. All La–O bond lengths are 2.79 Å. In the second La3+ site, La3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All La–O bond lengths are 2.58 Å. Si4+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both Si–O bond lengths are 1.66 Å. N3- is bonded in a 8-coordinate geometry to two equivalent La3+, two equivalent N3-, and four equivalent O2- atoms. Both N–N bond lengths are 1.43 Å. All N–O bond lengths are 2.78 Å. O2- is bonded in a distorted single-bond geometry to three La3+, one Si4+, and two equivalent N3- atoms.