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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↗
DOE OSTI2020

Materials Data on Ti2Te3 by Materials Project

Ti2Te3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing TiTe6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. All Ti–Te bond lengths are 2.78 Å. In the second Ti3+ site, Ti3+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing TiTe6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are three shorter (2.79 Å) and three longer (2.84 Å) Ti–Te bond lengths. In the third Ti3+ site, Ti3+ is bonded to six Te2- atoms to form a mixture of face and corner-sharing TiTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. All Ti–Te bond lengths are 2.78 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Ti3+ atoms. In the second Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Ti3+ atoms. In the third Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Ti3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3Te by Materials Project

Ti3Te is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded to eight Ti and four equivalent Te atoms to form distorted TiTi8Te4 cuboctahedra that share corners with four equivalent TeTi12 cuboctahedra, corners with fourteen TiTi8Te4 cuboctahedra, edges with six equivalent TeTi12 cuboctahedra, edges with twelve TiTi8Te4 cuboctahedra, faces with four equivalent TeTi12 cuboctahedra, and faces with sixteen TiTi8Te4 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.81–3.01 Å. There are two shorter (2.91 Å) and two longer (2.97 Å) Ti–Te bond lengths. In the second 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 TeTi12 cuboctahedra, corners with fourteen TiTi8Te4 cuboctahedra, edges with six equivalent TeTi12 cuboctahedra, edges with twelve equivalent TiTi8Te4 cuboctahedra, faces with four equivalent TeTi12 cuboctahedra, and faces with sixteen TiTi8Te4 cuboctahedra. There are two shorter (2.91 Å) and two longer (2.97 Å) Ti–Te bond lengths. Te is bonded to twelve Ti atoms to form TeTi12 cuboctahedra that share corners with six equivalent TeTi12 cuboctahedra, corners with twelve TiTi8Te4 cuboctahedra, edges with eighteen TiTi8Te4 cuboctahedra, faces with eight equivalent TeTi12 cuboctahedra, and faces with twelve TiTi8Te4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2Te3 by Materials Project

Ti2Te3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ 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 51–56°. There are a spread of Ti–Te bond distances ranging from 2.75–2.96 Å. In the second Ti3+ site, Ti3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing TiTe6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Ti–Te bond distances ranging from 2.69–2.89 Å. In the third Ti3+ site, Ti3+ 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 51–57°. There are a spread of Ti–Te bond distances ranging from 2.75–2.95 Å. In the fourth Ti3+ site, Ti3+ 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 47–57°. There are a spread of Ti–Te bond distances ranging from 2.78–2.82 Å. There are six inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to four Ti3+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ti3+ atoms. In the third Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to four Ti3+ atoms. In the fourth Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to four Ti3+ atoms. In the fifth Te2- site, Te2- is bonded in a 5-coordinate geometry to five Ti3+ atoms. In the sixth Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to four Ti3+ atoms.

36 MATERIALS SCIENCE↗