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All sourcesNASA NTRSDOE OSTI
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 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 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 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↗