Materials Data on La3(TaN3)2 by Materials Project

Abstract

La3(TaN3)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 1-coordinate geometry to nine N3- atoms. There are a spread of La–N bond distances ranging from 2.45–2.91 Å. In the second La3+ site, La3+ is bonded in a body-centered cubic geometry to eight equivalent N3- atoms. All La–N bond lengths are 2.68 Å. Ta+4.50+ is bonded to five N3- atoms to form corner-sharing TaN5 square pyramids. There are one shorter (1.96 Å) and four longer (2.07 Å) Ta–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four La3+ and two equivalent Ta+4.50+ atoms to form a mixture of distorted face, edge, and corner-sharing NLa4Ta2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the second N3- site, N3- is bonded in a 6-coordinate geometry to five equivalent La3+ and one Ta+4.50+ atom.