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9 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cu2Te3O8 by Materials Project

Cu2Te3O8 is Antimony trioxide-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cu2+ is bonded to five O2- atoms to form distorted corner-sharing CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.93–2.19 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a see-saw-like geometry to four O2- atoms. There are two shorter (1.91 Å) and two longer (2.12 Å) Te–O bond lengths. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.22 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+ and two equivalent Te4+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Cu2+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two Te4+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one Te4+ atom.

36 MATERIALS SCIENCE↗
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 Cu3TeO6 by Materials Project

Cu3TeO6 is Hausmannite-derived structured and crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. Cu2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.42 Å. Te6+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Te–O bond lengths are 1.99 Å. O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cu2+ and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuTeO4 by Materials Project

CuTeO4 is zeta iron carbide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent CuO6 octahedra, corners with four equivalent TeO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–60°. There are a spread of Cu–O bond distances ranging from 1.91–2.32 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent CuO6 octahedra, corners with four equivalent TeO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of Cu–O bond distances ranging from 1.99–2.35 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with four CuO6 octahedra, corners with four equivalent TeO6 octahedra, and edges with two CuO6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Te–O bond distances ranging from 1.90–2.04 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Cu2+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one Te6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+ and two equivalent Te6+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two equivalent Te6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuTe2O5 by Materials Project

CuTe2O5 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 1.96–2.38 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.39 Å. In the second Te4+ site, Te4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.93–2.81 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two Te4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and two Te4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+ and two equivalent Te4+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Te4+ atoms.

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↗
DOE OSTI2020

Materials Data on CuTeO4 by Materials Project

CuTeO4 crystallizes in the monoclinic P2/m space group. The structure is two-dimensional and consists of one CuTeO4 sheet oriented in the (-1, 0, 1) direction. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.96 Å. Te6+ is bonded to six O2- atoms to form edge-sharing TeO6 octahedra. There is two shorter (1.94 Å) and four longer (2.00 Å) Te–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Te6+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Cu2+ and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuTeO4 by Materials Project

CuTeO4 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.00 Å) and two longer (2.51 Å) Cu–O bond lengths. Te6+ is bonded to six O2- atoms to form edge-sharing TeO6 octahedra. There is two shorter (1.95 Å) and four longer (2.01 Å) Te–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Cu2+ and one Te6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+ and two equivalent Te6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3TeO8 by Materials Project

Cu3TeO8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cu sites. In the first Cu site, Cu is bonded to five O atoms to form CuO5 trigonal bipyramids that share corners with two equivalent TeO6 octahedra, corners with three equivalent CuO6 octahedra, and an edgeedge with one CuO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 42–66°. There are a spread of Cu–O bond distances ranging from 1.74–2.02 Å. In the second Cu site, Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with three equivalent CuO5 trigonal bipyramids, an edgeedge with one CuO6 octahedra, and edges with three equivalent TeO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.88–2.47 Å. In the third Cu site, Cu is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.50 Å. Te is bonded to six O atoms to form TeO6 octahedra that share corners with two equivalent CuO5 trigonal bipyramids and edges with three equivalent CuO6 octahedra. There are a spread of Te–O bond distances ranging from 1.93–2.04 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Cu and one Te atom. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to three Cu and one Te atom. In the third O site, O is bonded in a water-like geometry to two equivalent Cu atoms. In the fourth O site, O is bonded in a single-bond geometry to one Cu atom. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to two Cu and one Te atom. In the sixth O site, O is bonded in a 2-coordinate geometry to two Cu and one Te atom. In the seventh O site, O is bonded in a trigonal non-coplanar geometry to two Cu and one Te atom. In the eighth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Cu and one Te atom.

36 MATERIALS SCIENCE↗