Materials Data on BaCuTe2O7 by Materials Project

Abstract

BaCuTe2O7 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.05 Å. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with three equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are a spread of Cu–O bond distances ranging from 1.96–2.39 Å. There are two inequivalent Te5+ sites. In the first Te5+ site, Te5+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra and corners with three equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 47°. There are a spread of Te–O bond distances ranging from 1.94–2.02 Å. In the second Te5+ site, Te5+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.13 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two Te5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Cu2+, and one Te5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Te5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Cu2+, and one Te5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and two Te5+ atoms.