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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TiSe by Materials Project

TiSe 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 Se2- atoms to form a mixture of distorted corner and edge-sharing TiSe6 pentagonal pyramids. All Ti–Se bond lengths are 2.64 Å. Se2- is bonded to six equivalent Ti2+ atoms to form a mixture of corner, edge, and face-sharing SeTi6 octahedra. The corner-sharing octahedral tilt angles are 44°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti5Se4 by Materials Project

Ti5Se4 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 in a square co-planar geometry to four equivalent Se atoms. All Ti–Se bond lengths are 2.71 Å. In the second Ti site, Ti is bonded to five equivalent Se atoms to form a mixture of distorted edge and corner-sharing TiSe5 square pyramids. There are a spread of Ti–Se bond distances ranging from 2.60–2.63 Å. Se is bonded in a 6-coordinate geometry to six Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiSe by Materials Project

TiSe is lead oxide structured and crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one TiSe sheet oriented in the (0, 0, 1) direction. Ti2+ is bonded to four equivalent Se2- atoms to form a mixture of edge and corner-sharing TiSe4 tetrahedra. All Ti–Se bond lengths are 2.53 Å. Se2- is bonded in a 4-coordinate geometry to four equivalent Ti2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti19Se20 by Materials Project

Ti19Se20 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eleven inequivalent Ti+2.11+ sites. In the first Ti+2.11+ site, Ti+2.11+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 42–45°. There are a spread of Ti–Se bond distances ranging from 2.57–2.63 Å. In the second Ti+2.11+ site, Ti+2.11+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 42–50°. There are a spread of Ti–Se bond distances ranging from 2.57–2.66 Å. In the third Ti+2.11+ site, Ti+2.11+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of Ti–Se bond distances ranging from 2.57–2.64 Å. In the fourth Ti+2.11+ site, Ti+2.11+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 42–50°. There are a spread of Ti–Se bond distances ranging from 2.59–2.67 Å. In the fifth Ti+2.11+ site, Ti+2.11+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 43–48°. There are a spread of Ti–Se bond distances ranging from 2.57–2.65 Å. In the sixth Ti+2.11+ site, Ti+2.11+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 42–50°. There are a spread of Ti–Se bond distances ranging from 2.57–2.66 Å. In the seventh Ti+2.11+ site, Ti+2.11+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 43–48°. There are a spread of Ti–Se bond distances ranging from 2.58–2.64 Å. In the eighth Ti+2.11+ site, Ti+2.11+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 42–47°. There are a spread of Ti–Se bond distances ranging from 2.57–2.63 Å. In the ninth Ti+2.11+ site, Ti+2.11+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 45–48°. There are four shorter (2.60 Å) and two longer (2.62 Å) Ti–Se bond lengths. In the tenth Ti+2.11+ site, Ti+2.11+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of Ti–Se bond distances ranging from 2.59–2.62 Å. In the eleventh Ti+2.11+ site, Ti+2.11+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are four shorter (2.57 Å) and two longer (2.62 Å) Ti–Se bond lengths. There are ten inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six Ti+2.11+ atoms to form distorted SeTi6 pentagonal pyramids that share corners with six SeTi6 pentagonal pyramids, edges with five SeTi6 pentagonal pyramids, and edges with three equivalent SeTi5 trigonal bipyramids. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to five Ti+2.11+ atoms. In the third Se2- site, Se2- is bonded to six Ti+2.11+ atoms to form distorted SeTi6 pentagonal pyramids that share corners with three SeTi6 pentagonal pyramids, edges with nine SeTi6 pentagonal pyramids, and edges with two equivalent SeTi5 trigonal bipyramids. In the fourth Se2- site, Se2- is bonded to six Ti+2.11+ atoms to form distorted SeTi6 pentagonal pyramids that share corners with three equivalent SeTi6 pentagonal pyramids, corners with two equivalent SeTi5 trigonal bipyramids, and edges with ten SeTi6 pentagonal pyramids. In the fifth Se2- site, Se2- is bonded to five Ti+2.11+ atoms to form distorted SeTi5 trigonal bipyramids that share corners with three SeTi6 pentagonal pyramids, corners with two equivalent SeTi5 trigonal bipyramids, and edges with eight SeTi6 pentagonal pyramids. In the sixth Se2- site, Se2- is bonded to six Ti+2.11+ atoms to form a mixture of distorted corner and edge-sharing SeTi6 pentagonal pyramids. In the seventh Se2- site, Se2- is bonded in a 5-coordinate geometry to five Ti+2.11+ atoms. In the eighth Se2- site, Se2- is bonded to six Ti+2.11+ atoms to form distorted SeTi6 pentagonal pyramids that share corners with five SeTi6 pentagonal pyramids, a cornercorner with one SeTi5 trigonal bipyramid, and edges with ten SeTi6 pentagonal pyramids. In the ninth Se2- site, Se2- is bonded to six Ti+2.11+ atoms to form distorted SeTi6 pentagonal pyramids that share corners with five SeTi6 pentagonal pyramids, edges with nine SeTi6 pentagonal pyramids, and an edgeedge with one SeTi5 trigonal bipyramid. In the tenth Se2- site, Se2- is bonded to six Ti+2.11+ atoms to form distorted SeTi6 pentagonal pyramids that share corners with three SeTi6 pentagonal pyramids, edges with nine SeTi6 pentagonal pyramids, and edges with two equivalent SeTi5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti11Se4 by Materials Project

Ti11Se4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are seventeen inequivalent Ti sites. In the first Ti site, Ti is bonded in a 10-coordinate geometry to ten Ti atoms. There are a spread of Ti–Ti bond distances ranging from 2.79–2.90 Å. In the second Ti site, Ti is bonded in a distorted L-shaped geometry to one Ti and two equivalent Se atoms. Both Ti–Se bond lengths are 2.59 Å. In the third Ti site, Ti is bonded in a 5-coordinate geometry to five Se atoms. There are a spread of Ti–Se bond distances ranging from 2.59–2.72 Å. In the fourth Ti site, Ti is bonded to five Se atoms to form distorted edge-sharing TiSe5 trigonal bipyramids. There are a spread of Ti–Se bond distances ranging from 2.52–2.63 Å. In the fifth Ti site, Ti is bonded in a distorted L-shaped geometry to two equivalent Ti and two Se atoms. There are one shorter (2.67 Å) and one longer (2.81 Å) Ti–Se bond lengths. In the sixth Ti site, Ti is bonded in a distorted single-bond geometry to two equivalent Ti and one Se atom. The Ti–Se bond length is 2.71 Å. In the seventh Ti site, Ti is bonded in a distorted T-shaped geometry to three Se atoms. There are a spread of Ti–Se bond distances ranging from 2.58–2.69 Å. In the eighth Ti site, Ti is bonded in a 4-coordinate geometry to four Se atoms. There are two shorter (2.63 Å) and two longer (2.65 Å) Ti–Se bond lengths. In the ninth Ti site, Ti is bonded in a 4-coordinate geometry to four Se atoms. There are two shorter (2.62 Å) and two longer (2.64 Å) Ti–Se bond lengths. In the tenth Ti site, Ti is bonded in a 4-coordinate geometry to four Se atoms. There are two shorter (2.64 Å) and two longer (2.65 Å) Ti–Se bond lengths. In the eleventh Ti site, Ti is bonded in a 3-coordinate geometry to three Se atoms. There are one shorter (2.56 Å) and two longer (2.65 Å) Ti–Se bond lengths. In the twelfth Ti site, Ti is bonded in a distorted L-shaped geometry to two Se atoms. There are one shorter (2.63 Å) and one longer (2.74 Å) Ti–Se bond lengths. In the thirteenth Ti site, Ti is bonded in a 4-coordinate geometry to four Se atoms. There are two shorter (2.63 Å) and two longer (2.64 Å) Ti–Se bond lengths. In the fourteenth Ti site, Ti is bonded in a distorted L-shaped geometry to two equivalent Se atoms. Both Ti–Se bond lengths are 2.62 Å. In the fifteenth Ti site, Ti is bonded in a distorted linear geometry to two Se atoms. Both Ti–Se bond lengths are 2.66 Å. In the sixteenth Ti site, Ti is bonded in a 4-coordinate geometry to four Se atoms. All Ti–Se bond lengths are 2.61 Å. In the seventeenth Ti site, Ti is bonded in a distorted single-bond geometry to one Se atom. The Ti–Se bond length is 2.72 Å. There are six inequivalent Se sites. In the first Se site, Se is bonded in a 9-coordinate geometry to nine Ti atoms. In the second Se site, Se is bonded to seven Ti atoms to form distorted edge-sharing SeTi7 pentagonal bipyramids. In the third Se site, Se is bonded in a 8-coordinate geometry to eight Ti atoms. In the fourth Se site, Se is bonded in a 8-coordinate geometry to eight Ti atoms. In the fifth Se site, Se is bonded in a 8-coordinate geometry to eight Ti atoms. In the sixth Se site, Se is bonded in a 8-coordinate geometry to eight Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiSe by Materials Project

TiSe 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 Se2- atoms to form a mixture of corner, edge, and face-sharing TiSe6 octahedra. The corner-sharing octahedral tilt angles are 44°. All Ti–Se bond lengths are 2.61 Å. Se2- is bonded to six equivalent Ti2+ atoms to form a mixture of distorted corner and edge-sharing SeTi6 pentagonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiSe by Materials Project

TiSe is Modderite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ti2+ is bonded to six equivalent Se2- atoms to form a mixture of distorted face, edge, and corner-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 41–55°. There are a spread of Ti–Se bond distances ranging from 2.55–2.77 Å. Se2- is bonded in a 6-coordinate geometry to six equivalent Ti2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti9Se2 by Materials Project

Ti9Se2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are five inequivalent Ti sites. In the first Ti site, Ti is bonded in a distorted rectangular see-saw-like geometry to four equivalent Se atoms. There are two shorter (2.64 Å) and two longer (2.67 Å) Ti–Se bond lengths. In the second Ti site, Ti is bonded in a distorted L-shaped geometry to two equivalent Ti and two equivalent Se atoms. Both Ti–Ti bond lengths are 2.85 Å. There are one shorter (2.65 Å) and one longer (2.78 Å) Ti–Se bond lengths. In the third Ti site, Ti is bonded in a distorted L-shaped geometry to one Ti and two equivalent Se atoms. The Ti–Ti bond length is 2.92 Å. Both Ti–Se bond lengths are 2.62 Å. In the fourth Ti site, Ti is bonded in a distorted single-bond geometry to two equivalent Ti and one Se atom. Both Ti–Ti bond lengths are 2.73 Å. The Ti–Se bond length is 2.72 Å. In the fifth Ti site, Ti is bonded in a 10-coordinate geometry to ten Ti atoms. Se is bonded in a 9-coordinate geometry to nine Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2Se by Materials Project

Ti2Se crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are six inequivalent Ti sites. In the first Ti site, Ti is bonded in a 4-coordinate geometry to four Se atoms. There are two shorter (2.60 Å) and two longer (2.65 Å) Ti–Se bond lengths. In the second Ti site, Ti is bonded in a 4-coordinate geometry to four Se atoms. There are a spread of Ti–Se bond distances ranging from 2.58–2.79 Å. In the third Ti site, Ti is bonded in a 3-coordinate geometry to three Se atoms. There are two shorter (2.55 Å) and one longer (2.61 Å) Ti–Se bond lengths. In the fourth Ti site, Ti is bonded in a distorted T-shaped geometry to three Se atoms. There are a spread of Ti–Se bond distances ranging from 2.62–2.74 Å. In the fifth Ti site, Ti is bonded to five Se atoms to form distorted edge-sharing TiSe5 trigonal bipyramids. There are a spread of Ti–Se bond distances ranging from 2.56–2.58 Å. In the sixth Ti site, Ti is bonded in a 5-coordinate geometry to five Se atoms. There are a spread of Ti–Se bond distances ranging from 2.58–2.88 Å. There are three inequivalent Se sites. In the first Se site, Se is bonded to seven Ti atoms to form distorted edge-sharing SeTi7 pentagonal bipyramids. In the second Se site, Se is bonded in a 8-coordinate geometry to eight Ti atoms. In the third Se site, Se is bonded in a 9-coordinate geometry to nine Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2Se by Materials Project

Ti2Se crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are six inequivalent Ti sites. In the first Ti site, Ti is bonded in a distorted L-shaped geometry to two Se atoms. There are one shorter (2.62 Å) and one longer (2.69 Å) Ti–Se bond lengths. In the second Ti site, Ti is bonded in a 5-coordinate geometry to five Se atoms. There are a spread of Ti–Se bond distances ranging from 2.61–2.72 Å. In the third Ti site, Ti is bonded in a 4-coordinate geometry to four Se atoms. There are two shorter (2.60 Å) and two longer (2.63 Å) Ti–Se bond lengths. In the fourth Ti site, Ti is bonded to five Se atoms to form distorted edge-sharing TiSe5 trigonal bipyramids. There are a spread of Ti–Se bond distances ranging from 2.54–2.60 Å. In the fifth Ti site, Ti is bonded in a 5-coordinate geometry to five Se atoms. There are a spread of Ti–Se bond distances ranging from 2.58–2.91 Å. In the sixth Ti site, Ti is bonded in a 3-coordinate geometry to three Se atoms. There are two shorter (2.56 Å) and one longer (2.62 Å) Ti–Se bond lengths. There are three inequivalent Se sites. In the first Se site, Se is bonded in a 9-coordinate geometry to nine Ti atoms. In the second Se site, Se is bonded to seven Ti atoms to form distorted edge-sharing SeTi7 pentagonal bipyramids. In the third Se site, Se is bonded in a 8-coordinate geometry to eight Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3Se4 by Materials Project

Ti3Se4 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Ti+2.67+ is bonded to six Se2- atoms to form a mixture of edge, corner, and face-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 43–51°. There are a spread of Ti–Se bond distances ranging from 2.56–2.66 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six equivalent Ti+2.67+ atoms to form distorted face-sharing SeTi6 pentagonal pyramids. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four equivalent Ti+2.67+ atoms.

36 MATERIALS SCIENCE↗