Materials Data on Ta2CuO6 by Materials Project

Abstract

CuTa2O6 crystallizes in the triclinic P1 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 corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 29–39°. There are a spread of Ta–O bond distances ranging from 1.94–2.08 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 29–39°. There are a spread of Ta–O bond distances ranging from 1.93–2.08 Å. Cu2+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There is two shorter (1.93 Å) and one longer (1.97 Å) Cu–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Cu2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Cu2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms.