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All sourcesNASA NTRSDOE OSTI
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↗
DOE OSTI2020

Materials Data on K(Ti3Se4)4 by Materials Project

K(Ti3Se4)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a distorted hexagonal planar geometry to six Se2- atoms. All K–Se bond lengths are 3.41 Å. There are six inequivalent Ti+2.58+ sites. In the first Ti+2.58+ site, Ti+2.58+ is bonded to six Se2- atoms to form a mixture of face, edge, and corner-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of Ti–Se bond distances ranging from 2.57–2.67 Å. In the second Ti+2.58+ site, Ti+2.58+ is bonded to six Se2- atoms to form a mixture of face, edge, and corner-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 43–51°. There are a spread of Ti–Se bond distances ranging from 2.56–2.68 Å. In the third Ti+2.58+ site, Ti+2.58+ is bonded to six Se2- atoms to form a mixture of face, edge, and corner-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of Ti–Se bond distances ranging from 2.56–2.67 Å. In the fourth Ti+2.58+ site, Ti+2.58+ is bonded to six Se2- atoms to form a mixture of face, edge, and corner-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of Ti–Se bond distances ranging from 2.56–2.67 Å. In the fifth Ti+2.58+ site, Ti+2.58+ is bonded to six Se2- atoms to form a mixture of face, edge, and corner-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of Ti–Se bond distances ranging from 2.56–2.66 Å. In the sixth Ti+2.58+ site, Ti+2.58+ is bonded to six Se2- atoms to form a mixture of face, edge, and corner-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of Ti–Se bond distances ranging from 2.56–2.67 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to one K1+ and four Ti+2.58+ atoms. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four Ti+2.58+ atoms. In the third Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four Ti+2.58+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to one K1+ and four Ti+2.58+ atoms. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to one K1+ and four Ti+2.58+ atoms. In the sixth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four Ti+2.58+ atoms. In the seventh Se2- site, Se2- is bonded to six Ti+2.58+ atoms to form distorted face-sharing SeTi6 pentagonal pyramids. In the eighth Se2- site, Se2- is bonded to six Ti+2.58+ atoms to form distorted face-sharing SeTi6 pentagonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K(Ti3Se4)2 by Materials Project

K(Ti3Se4)2 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six equivalent Se2- atoms. All K–Se bond lengths are 3.39 Å. Ti+2.50+ 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 43–52°. There are a spread of Ti–Se bond distances ranging from 2.55–2.69 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to one K1+ and four equivalent Ti+2.50+ atoms. In the second Se2- site, Se2- is bonded to six equivalent Ti+2.50+ atoms to form distorted face-sharing SeTi6 pentagonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3Se4 by Materials Project

Ti3Se4 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 Se2- atoms to form a mixture of corner, edge, and face-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are two shorter (2.57 Å) and four longer (2.63 Å) Ti–Se bond lengths. In the second Ti+2.67+ site, Ti+2.67+ 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 49–56°. There are a spread of Ti–Se bond distances ranging from 2.53–2.81 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to five Ti+2.67+ atoms. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four Ti+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na(Ti3Se4)2 by Materials Project

Na(Ti3Se4)2 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Na1+ is bonded in a distorted hexagonal planar geometry to six equivalent Se2- atoms. All Na–Se bond lengths are 3.31 Å. Ti+2.50+ 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 42–53°. There are a spread of Ti–Se bond distances ranging from 2.56–2.67 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to one Na1+ and four equivalent Ti+2.50+ atoms. In the second Se2- site, Se2- is bonded to six equivalent Ti+2.50+ atoms to form distorted face-sharing SeTi6 pentagonal pyramids.

36 MATERIALS SCIENCE↗