Materials Data on LaMoN3 by Materials Project

Abstract

LaMoN3 is Esseneite-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of La–N bond distances ranging from 2.54–3.17 Å. In the second La3+ site, La3+ is bonded to six N3- atoms to form LaN6 octahedra that share corners with six equivalent MoN4 tetrahedra and edges with two equivalent LaN6 octahedra. There are a spread of La–N bond distances ranging from 2.44–2.59 Å. Mo6+ is bonded to four N3- atoms to form MoN4 tetrahedra that share corners with three equivalent LaN6 octahedra and corners with two equivalent MoN4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–69°. There are a spread of Mo–N bond distances ranging from 1.79–1.97 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to two La3+ and one Mo6+ atom. In the second N3- site, N3- is bonded to three La3+ and one Mo6+ atom to form a mixture of distorted corner and edge-sharing NLa3Mo tetrahedra. In the third N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent La3+ and two equivalent Mo6+ atoms.