Materials Data on Ba2CuTeO6 by Materials Project

Abstract

Ba2CuTeO6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Ba–O bond distances ranging from 2.34–2.83 Å. In the second Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.37–3.12 Å. Cu2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.76–2.48 Å. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.55–2.50 Å. In the second Te6+ site, Te6+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.60–2.42 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Cu2+, and one Te6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Cu2+, and one Te6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Cu2+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+, one Cu2+, and one Te6+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Cu2+, and one Te6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+ and one Te6+ atom.