Materials Data on TaCuO3 by Materials Project

Abstract

CuTaO3 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 six O2- atoms to form a mixture of distorted edge and corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Ta–O bond distances ranging from 1.83–2.29 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Ta–O bond distances ranging from 1.89–2.16 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.81 Å) and one longer (1.85 Å) Cu–O bond length. In the second Cu1+ site, Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.89 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ta5+ and one Cu1+ atom to form distorted edge-sharing OTa3Cu tetrahedra. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ta5+ and one Cu1+ atom. In the third O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Ta5+ and one Cu1+ atom.