Materials Data on LaWN3 by Materials Project

Abstract

LaWN3 crystallizes in the orthorhombic Amm2 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 2.55–2.73 Å. In the second La3+ site, La3+ is bonded in a 10-coordinate geometry to ten N3- atoms. There are a spread of La–N bond distances ranging from 2.46–3.04 Å. W6+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of W–N bond distances ranging from 1.82–2.51 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent La3+ and two equivalent W6+ atoms to form distorted NLa2W2 tetrahedra that share corners with four equivalent NLa4W2 octahedra, corners with two equivalent NLa2W2 tetrahedra, and an edgeedge with one NLa4W2 octahedra. The corner-sharing octahedra tilt angles range from 12–21°. In the second N3- site, N3- is bonded to four La3+ and two equivalent W6+ atoms to form distorted NLa4W2 octahedra that share corners with four equivalent NLa2W2 tetrahedra, edges with two equivalent NLa4W2 octahedra, and an edgeedge with one NLa2W2 tetrahedra. In the third N3- site, N3- is bonded in a 1-coordinate geometry to four La3+ and two equivalent W6+ atoms. In the fourth N3- site, N3- is bonded in a 4-coordinate geometry to two La3+ and two equivalent W6+ atoms.