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DOE OSTI2020

Materials Data on CuTeO3 by Materials Project

CuTeO3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are two shorter (1.94 Å) and two longer (2.06 Å) Cu–O bond lengths. Te4+ is bonded in a 6-coordinate geometry to three O2- atoms. There is two shorter (1.95 Å) and one longer (1.96 Å) Te–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuTeO3 by Materials Project

CuTeO3 is Antimony trioxide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cu2+ is bonded to five O2- atoms to form distorted edge-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.91–2.59 Å. Te4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.81 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and two equivalent Te4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cu2+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Cu2+ and two equivalent Te4+ atoms.

36 MATERIALS SCIENCE↗