Materials Data on ReN2 by Materials Project

Abstract

ReN2 is Hausmannite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Re6+ is bonded to six N3- atoms to form ReN6 octahedra that share corners with four equivalent ReN6 octahedra, corners with three equivalent NRe3N tetrahedra, and edges with four equivalent ReN6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Re–N bond distances ranging from 2.07–2.17 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Re6+ and one N3- atom. The N–N bond length is 1.40 Å. In the second N3- site, N3- is bonded to three equivalent Re6+ and one N3- atom to form NRe3N tetrahedra that share corners with three equivalent ReN6 octahedra and corners with six equivalent NRe3N tetrahedra. The corner-sharing octahedra tilt angles range from 38–55°.