Materials Data on TaNO by Materials Project

Abstract

TaON crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge and corner-sharing TaN4O2 octahedra. The corner-sharing octahedra tilt angles range from 5–38°. There are a spread of Ta–N bond distances ranging from 1.93–2.22 Å. There are one shorter (1.93 Å) and one longer (2.36 Å) Ta–O bond lengths. In the second Ta5+ site, Ta5+ is bonded to three N3- and three O2- atoms to form a mixture of distorted edge and corner-sharing TaN3O3 octahedra. The corner-sharing octahedra tilt angles range from 5–25°. There are one shorter (1.97 Å) and two longer (2.21 Å) Ta–N bond lengths. There is one shorter (1.94 Å) and two longer (1.99 Å) Ta–O bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the second N3- site, N3- is bonded to four Ta5+ atoms to form a mixture of distorted edge and corner-sharing NTa4 trigonal pyramids. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms.