Materials Data on LaTaN3 by Materials Project

Abstract

LaTaN3 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight N+2.67- atoms. There are a spread of La–N bond distances ranging from 2.49–3.01 Å. Ta5+ is bonded to six N+2.67- atoms to form a mixture of edge and corner-sharing TaN6 octahedra. The corner-sharing octahedra tilt angles range from 14–29°. There are a spread of Ta–N bond distances ranging from 2.00–2.18 Å. There are three inequivalent N+2.67- sites. In the first N+2.67- site, N+2.67- is bonded in a 6-coordinate geometry to four equivalent La3+ and two equivalent Ta5+ atoms. In the second N+2.67- site, N+2.67- is bonded in a 2-coordinate geometry to two equivalent La3+ and two equivalent Ta5+ atoms. In the third N+2.67- site, N+2.67- is bonded in a 5-coordinate geometry to two equivalent La3+, two equivalent Ta5+, and one N+2.67- atom. The N–N bond length is 1.47 Å.