Materials Data on TaCuO4 by Materials Project

Abstract

TaCuO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.85–2.55 Å. In the second Ta5+ site, Ta5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Ta–O bond distances ranging from 1.81–1.94 Å. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.83 Å) and two longer (1.86 Å) Cu–O bond length. In the second Cu3+ site, Cu3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.83–2.33 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ta5+ and one Cu3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Cu3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ta5+ and one Cu3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ta5+ and one Cu3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ta5+ and one Cu3+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to two Ta5+ and one Cu3+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one Cu3+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one Cu3+ atom.