Materials Data on Ta2CrNO5 by Materials Project

Abstract

Ta2CrNO5 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four equivalent TaO6 octahedra, corners with four equivalent CrNO5 octahedra, an edgeedge with one TaN2O4 octahedra, and an edgeedge with one CrNO5 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Ta–O bond distances ranging from 1.93–2.06 Å. In the second Ta5+ site, Ta5+ is bonded to two equivalent N3- and four O2- atoms to form TaN2O4 octahedra that share corners with four equivalent TaN2O4 octahedra, corners with four equivalent CrNO5 octahedra, an edgeedge with one TaO6 octahedra, and an edgeedge with one CrNO5 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There is one shorter (1.92 Å) and one longer (1.97 Å) Ta–N bond length. There are a spread of Ta–O bond distances ranging from 1.96–2.24 Å. Cr3+ is bonded to one N3- and five O2- atoms to form CrNO5 octahedra that share corners with eight TaO6 octahedra and edges with two TaO6 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. The Cr–N bond length is 2.03 Å. There are a spread of Cr–O bond distances ranging from 2.04–2.07 Å. N3- is bonded in a distorted trigonal planar geometry to two equivalent Ta5+ and one Cr3+ atom. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Ta5+ and one Cr3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Cr3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ta5+ and one Cr3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Cr3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ta5+ and one Cr3+ atom.