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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ti3Cu3O by Materials Project

Ti3Cu3O crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ti is bonded in a distorted bent 150 degrees geometry to six Cu and two equivalent O atoms. There are two shorter (2.64 Å) and four longer (2.91 Å) Ti–Cu bond lengths. Both Ti–O bond lengths are 2.10 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to six equivalent Ti and six Cu atoms. There are three shorter (2.44 Å) and three longer (2.69 Å) Cu–Cu bond lengths. In the second Cu site, Cu is bonded to six equivalent Ti and six equivalent Cu atoms to form CuTi6Cu6 cuboctahedra that share edges with six equivalent OTi6 octahedra and faces with six equivalent CuTi6Cu6 cuboctahedra. O is bonded to six equivalent Ti atoms to form OTi6 octahedra that share corners with six equivalent OTi6 octahedra and edges with six equivalent CuTi6Cu6 cuboctahedra. The corner-sharing octahedral tilt angles are 38°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti4Cu2O by Materials Project

Ti4Cu2O crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a distorted bent 150 degrees geometry to four equivalent Cu and two equivalent O atoms. There are two shorter (2.70 Å) and two longer (3.02 Å) Ti–Cu bond lengths. Both Ti–O bond lengths are 2.12 Å. In the second Ti site, Ti is bonded in a 6-coordinate geometry to six equivalent Cu atoms. All Ti–Cu bond lengths are 2.48 Å. Cu is bonded in a 12-coordinate geometry to nine Ti and three equivalent Cu atoms. All Cu–Cu bond lengths are 2.70 Å. O is bonded to six equivalent Ti atoms to form corner-sharing OTi6 octahedra. The corner-sharing octahedral tilt angles are 35°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiCu3O4 by Materials Project

Cu3TiO4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form distorted edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.86–2.28 Å. There are three inequivalent Cu+1.33+ sites. In the first Cu+1.33+ site, Cu+1.33+ is bonded in a linear geometry to two O2- atoms. Both Cu–O bond lengths are 1.82 Å. In the second Cu+1.33+ site, Cu+1.33+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.83 Å) and one longer (1.84 Å) Cu–O bond length. In the third Cu+1.33+ site, Cu+1.33+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–2.45 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Ti4+ and two Cu+1.33+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ti4+ and two Cu+1.33+ atoms. In the third O2- site, O2- is bonded to one Ti4+ and three Cu+1.33+ atoms to form distorted corner-sharing OTiCu3 tetrahedra. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Ti4+ and one Cu+1.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiCu3O4 by Materials Project

Cu3TiO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share edges with two equivalent TiO6 octahedra and edges with four equivalent CuO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.93–2.05 Å. There are two inequivalent Cu+1.33+ sites. In the first Cu+1.33+ site, Cu+1.33+ is bonded to six O2- atoms to form CuO6 octahedra that share edges with two equivalent CuO6 octahedra and edges with four equivalent TiO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.98–2.35 Å. In the second Cu+1.33+ site, Cu+1.33+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.82 Å) and one longer (1.85 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ti4+ and three Cu+1.33+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ti4+ and two Cu+1.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti4(CuO4)3 by Materials Project

Cu3Ti4O12 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Ti4+ is bonded to six equivalent O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 43°. All Ti–O bond lengths are 1.99 Å. Cu+2.67+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.89 Å. O2- is bonded in a distorted trigonal planar geometry to two equivalent Ti4+ and one Cu+2.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3CuO8 by Materials Project

Ti3CuO8 is beta Vanadium nitride-derived structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 24°. There is four shorter (1.95 Å) and two longer (2.00 Å) Ti–O bond length. In the second Ti site, Ti is bonded to six O atoms to form distorted TiO6 octahedra that share corners with four equivalent TiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 26–27°. There are a spread of Ti–O bond distances ranging from 1.95–2.03 Å. Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with four equivalent CuO6 octahedra and edges with four equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 24°. There is two shorter (1.91 Å) and four longer (1.94 Å) Cu–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to three Ti atoms. In the second O site, O is bonded in a distorted T-shaped geometry to two equivalent Ti and one Cu atom. In the third O site, O is bonded in a distorted T-shaped geometry to one Ti and two equivalent Cu atoms. In the fourth O site, O is bonded in a distorted T-shaped geometry to three Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti4Cu2O by Materials Project

Ti4Cu2O crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Ti sites. In the first Ti site, Ti is bonded in a distorted bent 150 degrees geometry to four Cu and two equivalent O atoms. There are two shorter (2.69 Å) and two longer (3.03 Å) Ti–Cu bond lengths. Both Ti–O bond lengths are 2.13 Å. In the second Ti site, Ti is bonded in a bent 150 degrees geometry to four Cu and two equivalent O atoms. There are two shorter (2.97 Å) and two longer (2.98 Å) Ti–Cu bond lengths. Both Ti–O bond lengths are 2.13 Å. In the third Ti site, Ti is bonded in a distorted trigonal non-coplanar geometry to three equivalent Cu atoms. All Ti–Cu bond lengths are 2.55 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to nine Ti and three equivalent Cu atoms to form distorted CuTi9Cu3 cuboctahedra that share edges with six equivalent OTi6 octahedra and faces with six equivalent CuTi9Cu3 cuboctahedra. All Cu–Cu bond lengths are 2.43 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to six Ti and six Cu atoms. All Cu–Cu bond lengths are 2.75 Å. O is bonded to six Ti atoms to form OTi6 octahedra that share corners with six equivalent OTi6 octahedra and edges with six equivalent CuTi9Cu3 cuboctahedra. The corner-sharing octahedra tilt angles range from 34–38°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiCu3O4 by Materials Project

Cu3TiO4 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share edges with two equivalent TiO6 octahedra and edges with four equivalent CuO6 octahedra. There are four shorter (1.97 Å) and two longer (2.04 Å) Ti–O bond lengths. There are three inequivalent Cu+1.33+ sites. In the first Cu+1.33+ site, Cu+1.33+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.80 Å. In the second Cu+1.33+ site, Cu+1.33+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.87 Å. In the third Cu+1.33+ site, Cu+1.33+ is bonded to six O2- atoms to form CuO6 octahedra that share edges with two equivalent CuO6 octahedra and edges with four equivalent TiO6 octahedra. There are four shorter (2.05 Å) and two longer (2.33 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ti4+ and three Cu+1.33+ atoms to form distorted OTiCu3 tetrahedra that share corners with six equivalent OTiCu3 tetrahedra, corners with four equivalent OTi2Cu2 trigonal pyramids, an edgeedge with one OTiCu3 tetrahedra, and edges with two equivalent OTi2Cu2 trigonal pyramids. In the second O2- site, O2- is bonded to two equivalent Ti4+ and two Cu+1.33+ atoms to form distorted OTi2Cu2 trigonal pyramids that share corners with four equivalent OTiCu3 tetrahedra, corners with six equivalent OTi2Cu2 trigonal pyramids, edges with two equivalent OTiCu3 tetrahedra, and an edgeedge with one OTi2Cu2 trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiCuO3 by Materials Project

CuTiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with eight equivalent CuO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–O bond lengths are 1.93 Å. Cu2+ is bonded to twelve equivalent O2- atoms to form CuO12 cuboctahedra that share corners with twelve equivalent CuO12 cuboctahedra, faces with six equivalent CuO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. All Cu–O bond lengths are 2.72 Å. O2- is bonded in a linear geometry to two equivalent Ti4+ and four equivalent Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiCu2O3 by Materials Project

Cu2TiO3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Ti–O bond distances ranging from 1.88–2.22 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.82 Å) and one longer (1.85 Å) Cu–O bond length. In the second Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 2.02–2.08 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ti4+ and three Cu1+ atoms to form distorted OTiCu3 trigonal pyramids that share corners with three equivalent OTi2Cu2 tetrahedra and corners with four OTiCu3 trigonal pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ti4+ and one Cu1+ atom. In the third O2- site, O2- is bonded to two equivalent Ti4+ and two equivalent Cu1+ atoms to form OTi2Cu2 tetrahedra that share corners with eight OTiCu3 trigonal pyramids and an edgeedge with one OTi4 trigonal pyramid. In the fourth O2- site, O2- is bonded to four equivalent Ti4+ atoms to form distorted OTi4 trigonal pyramids that share corners with two equivalent OTi2Cu2 tetrahedra, corners with four equivalent OTiCu3 trigonal pyramids, an edgeedge with one OTi2Cu2 tetrahedra, and edges with two equivalent OTi4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiCu3O4 by Materials Project

Cu3TiO4 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. All Ti–O bond lengths are 2.04 Å. There are two inequivalent Cu+1.33+ sites. In the first Cu+1.33+ site, Cu+1.33+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.80 Å) and one longer (1.89 Å) Cu–O bond length. In the second Cu+1.33+ site, Cu+1.33+ is bonded to six equivalent O2- atoms to form edge-sharing CuO6 octahedra. All Cu–O bond lengths are 2.02 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Cu+1.33+ atoms to form a mixture of distorted corner and edge-sharing OCu4 trigonal pyramids. In the second O2- site, O2- is bonded to three equivalent Ti4+ and one Cu+1.33+ atom to form distorted OTi3Cu trigonal pyramids that share corners with ten OCu4 trigonal pyramids and edges with three equivalent OTi3Cu trigonal pyramids. The O–Cu bond length is 1.89 Å. In the third O2- site, O2- is bonded to three equivalent Ti4+ and one Cu+1.33+ atom to form distorted OTi3Cu trigonal pyramids that share corners with ten OCu4 trigonal pyramids and edges with three equivalent OTi3Cu trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiCuO3 by Materials Project

CuTiO3 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.89 Å) and four longer (2.01 Å) Ti–O bond length. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 2.01 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a square co-planar geometry to two equivalent Ti4+ and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiCu3O4 by Materials Project

Cu3TiO4 is Cyanogen Chloride-like structured and crystallizes in the trigonal P-3m1 space group. The structure is zero-dimensional and consists of one copper molecule, two copper(ii) hydroxide molecules, and one titanium molecule.

36 MATERIALS SCIENCE↗