Materials Data on LaMoN3 by Materials Project

Abstract

LaMoN3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. La3+ is bonded to six N3- atoms to form distorted LaN6 octahedra that share corners with four equivalent MoN5 trigonal bipyramids, edges with four equivalent LaN6 octahedra, and edges with two equivalent MoN5 trigonal bipyramids. There are a spread of La–N bond distances ranging from 2.46–2.55 Å. Mo6+ is bonded to five N3- atoms to form distorted MoN5 trigonal bipyramids that share corners with four equivalent LaN6 octahedra, corners with two equivalent MoN5 trigonal bipyramids, edges with two equivalent LaN6 octahedra, and edges with two equivalent MoN5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 45–60°. There are a spread of Mo–N bond distances ranging from 1.79–2.12 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to three equivalent La3+ and one Mo6+ atom to form a mixture of distorted corner and edge-sharing NLa3Mo tetrahedra. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to two equivalent La3+ and one Mo6+ atom. In the third N3- site, N3- is bonded to one La3+ and three equivalent Mo6+ atoms to form a mixture of distorted corner and edge-sharing NLaMo3 tetrahedra.