Materials Data on ThTaN3 by Materials Project

Abstract

ThTaN3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Th4+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Th–N bond distances ranging from 2.39–2.82 Å. Ta5+ is bonded to six N3- atoms to form corner-sharing TaN6 octahedra. The corner-sharing octahedra tilt angles range from 29–31°. There are four shorter (2.09 Å) and two longer (2.11 Å) Ta–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Th4+ and two equivalent Ta5+ atoms to form distorted corner-sharing NTh2Ta2 tetrahedra. In the second N3- site, N3- is bonded in a 5-coordinate geometry to three equivalent Th4+ and two equivalent Ta5+ atoms.