Title: Materials Data on Ti3CuS6 by Materials Project

Abstract

Ti3CuS6 is beta indium sulfide-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are sixteen inequivalent Ti+3.67+ sites. In the first Ti+3.67+ site, Ti+3.67+ is bonded to six S2- atoms to form TiS6 octahedra that share a cornercorner with one CuS4 tetrahedra and edges with six TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.42–2.48 Å. In the second Ti+3.67+ site, Ti+3.67+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with three equivalent CuS4 tetrahedra and edges with six TiS6 octahedra. There are three shorter (2.40 Å) and three longer (2.49 Å) Ti–S bond lengths. In the third Ti+3.67+ site, Ti+3.67+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with two equivalent CuS4 tetrahedra and edges with six TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.41–2.48 Å. In the fourth Ti+3.67+ site, Ti+3.67+ is bonded to six S2- atoms to form edge-sharing TiS6 octahedra. There are three shorter (2.44 Å) and three longer (2.46 Å) Ti–S bond lengths. In the fifth Ti+3.67+ site, Ti+3.67+ is bonded to six S2- atoms to form TiS6 octahedra thatmore » share corners with three CuS4 tetrahedra and edges with six TiS6 octahedra. There are three shorter (2.42 Å) and three longer (2.48 Å) Ti–S bond lengths. In the sixth Ti+3.67+ site, Ti+3.67+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with three equivalent CuS4 tetrahedra and edges with six TiS6 octahedra. There are three shorter (2.42 Å) and three longer (2.47 Å) Ti–S bond lengths. In the seventh Ti+3.67+ site, Ti+3.67+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with four CuS4 tetrahedra and edges with six TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.42–2.48 Å. In the eighth Ti+3.67+ site, Ti+3.67+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with three equivalent CuS4 tetrahedra and edges with six TiS6 octahedra. There are three shorter (2.42 Å) and three longer (2.48 Å) Ti–S bond lengths. In the ninth Ti+3.67+ site, Ti+3.67+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with six CuS4 tetrahedra and edges with six TiS6 octahedra. All Ti–S bond lengths are 2.45 Å. In the tenth Ti+3.67+ site, Ti+3.67+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with six CuS4 tetrahedra and edges with six TiS6 octahedra. There are three shorter (2.44 Å) and three longer (2.45 Å) Ti–S bond lengths. In the eleventh Ti+3.67+ site, Ti+3.67+ is bonded to six equivalent S2- atoms to form TiS6 octahedra that share corners with six equivalent CuS4 tetrahedra and edges with six equivalent TiS6 octahedra. All Ti–S bond lengths are 2.45 Å. In the twelfth Ti+3.67+ site, Ti+3.67+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with six CuS4 tetrahedra and edges with six TiS6 octahedra. All Ti–S bond lengths are 2.45 Å. In the thirteenth Ti+3.67+ site, Ti+3.67+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with five CuS4 tetrahedra and edges with six TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.42–2.47 Å. In the fourteenth Ti+3.67+ site, Ti+3.67+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with six CuS4 tetrahedra and edges with six TiS6 octahedra. All Ti–S bond lengths are 2.45 Å. In the fifteenth Ti+3.67+ site, Ti+3.67+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with three CuS4 tetrahedra and edges with six TiS6 octahedra. There are three shorter (2.42 Å) and three longer (2.48 Å) Ti–S bond lengths. In the sixteenth Ti+3.67+ site, Ti+3.67+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with three equivalent CuS4 tetrahedra and edges with six TiS6 octahedra. There are three shorter (2.42 Å) and three longer (2.49 Å) Ti–S bond lengths. There are nine inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with twelve TiS6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. All Cu–S bond lengths are 2.24 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with twelve TiS6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. All Cu–S bond lengths are 2.25 Å. In the third Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with twelve TiS6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Cu–S bond lengths are 2.24 Å. In the fourth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with twelve TiS6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Cu–S bond lengths are 2.25 Å. In the fifth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with twelve TiS6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are one shorter (2.24 Å) and three longer (2.25 Å) Cu–S bond lengths. In the sixth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with twelve TiS6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Cu–S bond lengths are 2.24 Å. In the seventh Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with twelve TiS6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Cu–S bond lengths are 2.24 Å. In the eighth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with twelve TiS6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. All Cu–S bond lengths are 2.25 Å. In the ninth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with twelve TiS6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are one shorter (2.24 Å) and three longer (2.25 Å) Cu–S bond lengths. There are thirty-two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.67+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ti+3.67+ atoms. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.67+ atoms. In the fourth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.67+ atoms. In the fifth S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ti+3.67+ atoms. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ti+3.67+ and one Cu1+ atom. In the seventh S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.67+ atoms. In the eighth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ti+3.67+ and one Cu1+ atom. In the ninth S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ti+3.67+ atoms. In the tenth S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ti+3.67+ atoms. In the eleventh S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.67+ atoms. In the twelfth S2- site, S2- is bonded to three Ti+3.67+ and one Cu1+ atom to form a mixture of distorted corner and edge-sharing STi3Cu trigonal pyramids. In the thirteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three equivalent Ti+3.67+ and one Cu1+ atom. In the fourteenth S2- site, S2- is bonded to three equivalent Ti+3.67+ and one Cu1+ atom to form distorted edge-sharing STi3Cu trigonal pyramids. In the fifteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ti+3.67+ and one Cu1+ atom. In the sixteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ti+3.67+ and one Cu1+ atom. In the seventeenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ti+3.67+ and one Cu1+ atom. In the eighteenth S2- site, S2- is bonded to three equivalent Ti+3.67+ and one Cu1+ atom to form distorted corner-sharing STi3Cu trigonal pyramids. In the nineteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ti+3.67+ and one Cu1+ atom. In the twentieth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ti+3.67+ and one Cu1+ atom. All S–Ti bond lengths are 2.45 Å. The S–Cu bond length is 2.24 Å. In the twenty-first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ti+3.67+ and one Cu1+ atom. In the twenty-second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ti+3.67+ and one Cu1+ atom. All S–Ti bond lengths are 2.45 Å. The S–Cu bond length is 2.24 Å. In the twenty-third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ti+3.67+ and one Cu1+ atom. In the twenty-fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ti+3.67+ and one Cu1+ atom. In the twenty-fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ti+3.67+ and one Cu1+ atom. In the twenty-sixth S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ti+3.67+ atoms. In the twenty-seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ti+3.67+ and one Cu1+ atom. In the twenty-eighth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.67+ atoms. In the twenty-ninth S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ti+3.67+ atoms. In the thirtieth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ti+3.67+ and one Cu1+ atom. In the thirty-first S2- site, S2- is bonded to three Ti+3.67+ and one Cu1+ atom to form a mixture of distorted corner and edge-sharing STi3Cu trigonal pyramids. In the thirty-second S2- site, S2- is bonded to three equivalent Ti+3.67+ and one Cu1+ atom to form distorted edge-sharing STi3Cu trigonal pyramids.« less

Authors:

The Materials Project

Publication Date:

Thu Nov 14 00:00:00 EST 2013

Other Number(s):

mp-686094

DOE Contract Number:  

AC02-05CH11231; EDCBEE

Research Org.:

Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:

USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:

MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE

Keywords:

crystal structure; Ti3CuS6; Cu-S-Ti

OSTI Identifier:

1284287

DOI:

https://doi.org/10.17188/1284287