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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba2CuTeO6 by Materials Project

Ba2CuTeO6 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent CuO6 octahedra, and faces with four equivalent TeO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.84–3.04 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent TeO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are four shorter (2.00 Å) and two longer (2.52 Å) Cu–O bond lengths. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent CuO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There is two shorter (1.94 Å) and four longer (1.99 Å) Te–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Cu2+, and one Te6+ atom. In the second O2- site, O2- is bonded to four equivalent Ba2+, one Cu2+, and one Te6+ atom to form a mixture of distorted edge and corner-sharing OBa4CuTe octahedra. The corner-sharing octahedra tilt angles range from 0–12°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2CuTeO6 by Materials Project

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.

36 MATERIALS SCIENCE↗