Materials Data on Ti16CuS32 by Materials Project

Abstract

Ti16CuS32 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are eight inequivalent Ti+3.94+ sites. In the first Ti+3.94+ site, Ti+3.94+ 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 2.39–2.47 Å. In the second Ti+3.94+ site, Ti+3.94+ is bonded to six S2- atoms to form edge-sharing TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.43–2.45 Å. In the third Ti+3.94+ site, Ti+3.94+ 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 (2.37 Å) and three longer (2.48 Å) Ti–S bond lengths. In the fourth Ti+3.94+ site, Ti+3.94+ is bonded to six S2- atoms to form edge-sharing TiS6 octahedra. There are three shorter (2.39 Å) and three longer (2.49 Å) Ti–S bond lengths. In the fifth Ti+3.94+ site, Ti+3.94+ is bonded to six S2- atoms to form edge-sharing TiS6 octahedra. There are three shorter (2.44 Å) and three longer (2.45 Å) Ti–S bond lengths. In the sixth Ti+3.94+ site, Ti+3.94+ is bonded to six S2- atoms to form edge-sharing TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.43–2.45 Å. In the seventh Ti+3.94+ site, Ti+3.94+ 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 2.41–2.46 Å. In the eighth Ti+3.94+ site, Ti+3.94+ is bonded to six S2- atoms to form edge-sharing TiS6 octahedra. There are three shorter (2.41 Å) and three longer (2.47 Å) Ti–S bond lengths. 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 (2.22 Å) and three longer (2.23 Å) Cu–S bond lengths. There are sixteen inequivalent S2- sites. In the first S2- site, S2- is bonded to three Ti+3.94+ and one Cu1+ atom to form a mixture of distorted edge and corner-sharing STi3Cu trigonal pyramids. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ti+3.94+ atoms. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.94+ atoms. In the fourth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.94+ atoms. In the fifth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.94+ atoms. In the sixth S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ti+3.94+ atoms. In the seventh S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ti+3.94+ atoms. In the eighth S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ti+3.94+ atoms. In the ninth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.94+ atoms. In the tenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.94+ atoms. In the eleventh S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ti+3.94+ atoms. In the twelfth S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ti+3.94+ atoms. In the thirteenth S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ti+3.94+ atoms. In the fourteenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.94+ atoms. In the fifteenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.94+ atoms. In the sixteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ti+3.94+ and one Cu1+ atom.