Materials Data on LaWN3 by Materials Project

Abstract

LaWN3 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 to six N3- atoms to form LaN6 octahedra that share corners with six equivalent WN4 tetrahedra and edges with two equivalent LaN6 octahedra. There are a spread of La–N bond distances ranging from 2.43–2.60 Å. In the second La3+ site, La3+ is bonded in a 6-coordinate geometry to six N3- atoms. There are four shorter (2.53 Å) and two longer (2.82 Å) La–N bond lengths. W6+ is bonded to four N3- atoms to form WN4 tetrahedra that share corners with three equivalent LaN6 octahedra and corners with two equivalent WN4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–69°. There are a spread of W–N bond distances ranging from 1.81–1.96 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to one La3+ and two equivalent W6+ atoms. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to two La3+ and one W6+ atom. In the third N3- site, N3- is bonded to three La3+ and one W6+ atom to form a mixture of distorted edge and corner-sharing NLa3W tetrahedra.