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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ti3Te4 by Materials Project

Ti3Te4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ti+2.67+ sites. In the first Ti+2.67+ site, Ti+2.67+ is bonded to six Te2- atoms to form a mixture of corner, edge, and face-sharing TiTe6 octahedra. The corner-sharing octahedra tilt angles range from 48–60°. There are two shorter (2.77 Å) and four longer (2.84 Å) Ti–Te bond lengths. In the second Ti+2.67+ site, Ti+2.67+ is bonded to six Te2- atoms to form a mixture of distorted corner, edge, and face-sharing TiTe6 octahedra. The corner-sharing octahedra tilt angles range from 48–60°. There are a spread of Ti–Te bond distances ranging from 2.72–3.02 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to five Ti+2.67+ atoms. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to four Ti+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiTe2 by Materials Project

TiTe2 is trigonal omega structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one TiTe2 sheet oriented in the (0, 0, 1) direction. Ti4+ is bonded to six equivalent Te2- atoms to form edge-sharing TiTe6 octahedra. All Ti–Te bond lengths are 2.78 Å. Te2- is bonded in a 3-coordinate geometry to three equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiTe by Materials Project

TiTe is Tungsten Carbide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti2+ is bonded to six equivalent Te2- atoms to form a mixture of face, edge, and corner-sharing TiTe6 octahedra. The corner-sharing octahedral tilt angles are 45°. All Ti–Te bond lengths are 2.80 Å. Te2- is bonded to six equivalent Ti2+ atoms to form a mixture of distorted edge and corner-sharing TeTi6 pentagonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiTe by Materials Project

TiTe is Tungsten Carbide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti2+ is bonded to six equivalent Te2- atoms to form a mixture of distorted edge and corner-sharing TiTe6 pentagonal pyramids. All Ti–Te bond lengths are 2.84 Å. Te2- is bonded to six equivalent Ti2+ atoms to form a mixture of distorted edge, face, and corner-sharing TeTi6 octahedra. The corner-sharing octahedral tilt angles are 43°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti5Te4 by Materials Project

Ti5Te4 is Titanium telluride structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded to eight equivalent Ti and four equivalent Te atoms to form distorted TiTi8Te4 cuboctahedra that share corners with four equivalent TiTi2Te5 square pyramids, edges with eight equivalent TiTi2Te5 square pyramids, and faces with two equivalent TiTi8Te4 cuboctahedra. All Ti–Ti bond lengths are 2.95 Å. All Ti–Te bond lengths are 2.92 Å. In the second Ti site, Ti is bonded to two equivalent Ti and five equivalent Te atoms to form distorted TiTi2Te5 square pyramids that share a cornercorner with one TiTi8Te4 cuboctahedra, corners with six equivalent TiTi2Te5 square pyramids, edges with two equivalent TiTi8Te4 cuboctahedra, edges with seven equivalent TiTi2Te5 square pyramids, and faces with four equivalent TiTi2Te5 square pyramids. There are four shorter (2.79 Å) and one longer (2.80 Å) Ti–Te bond lengths. Te is bonded in a 6-coordinate geometry to six Ti atoms.

36 MATERIALS SCIENCE↗