Materials Data on Ti10Cu7S20 by Materials Project

Abstract

Ti10Cu7S20 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are ten inequivalent Ti+3.30+ sites. In the first Ti+3.30+ site, Ti+3.30+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with six CuS4 trigonal pyramids, edges with six TiS6 octahedra, and a faceface with one CuS4 trigonal pyramid. There are a spread of Ti–S bond distances ranging from 2.40–2.52 Å. In the second Ti+3.30+ site, Ti+3.30+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with five CuS4 trigonal pyramids and edges with six TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.44–2.46 Å. In the third Ti+3.30+ site, Ti+3.30+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with six CuS4 trigonal pyramids, edges with six TiS6 octahedra, and a faceface with one CuS4 trigonal pyramid. There are a spread of Ti–S bond distances ranging from 2.44–2.51 Å. In the fourth Ti+3.30+ site, Ti+3.30+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with six CuS4 trigonal pyramids, edges with six TiS6 octahedra, and a faceface with one CuS4 trigonal pyramid. There are a spread of Ti–S bond distances ranging from 2.44–2.51 Å. In the fifth Ti+3.30+ site, Ti+3.30+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with six CuS4 trigonal pyramids, edges with six TiS6 octahedra, and a faceface with one CuS4 trigonal pyramid. There are a spread of Ti–S bond distances ranging from 2.45–2.51 Å. In the sixth Ti+3.30+ site, Ti+3.30+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with six CuS4 trigonal pyramids and edges with six TiS6 octahedra. There are four shorter (2.44 Å) and two longer (2.47 Å) Ti–S bond lengths. In the seventh Ti+3.30+ site, Ti+3.30+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with six CuS4 trigonal pyramids, edges with six TiS6 octahedra, and a faceface with one CuS4 trigonal pyramid. There are a spread of Ti–S bond distances ranging from 2.45–2.51 Å. In the eighth Ti+3.30+ site, Ti+3.30+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with three equivalent CuS4 trigonal pyramids and edges with six TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.44–2.48 Å. In the ninth Ti+3.30+ site, Ti+3.30+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with three equivalent CuS4 trigonal pyramids and edges with six TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.44–2.50 Å. In the tenth Ti+3.30+ site, Ti+3.30+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with seven CuS4 trigonal pyramids, edges with six TiS6 octahedra, and a faceface with one CuS4 trigonal pyramid. There are a spread of Ti–S bond distances ranging from 2.44–2.51 Å. There are seven inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form distorted CuS4 trigonal pyramids that share corners with nine TiS6 octahedra, corners with two equivalent CuS4 trigonal pyramids, and a faceface with one TiS6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Cu–S bond distances ranging from 2.21–2.35 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form distorted CuS4 trigonal pyramids that share corners with nine TiS6 octahedra, corners with two equivalent CuS4 trigonal pyramids, and a faceface with one TiS6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Cu–S bond distances ranging from 2.21–2.35 Å. In the third Cu1+ site, Cu1+ is bonded to four S2- atoms to form distorted CuS4 trigonal pyramids that share corners with nine TiS6 octahedra, corners with two equivalent CuS4 trigonal pyramids, and a faceface with one TiS6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Cu–S bond distances ranging from 2.21–2.35 Å. In the fourth Cu1+ site, Cu1+ is bonded to four S2- atoms to form distorted CuS4 trigonal pyramids that share corners with nine TiS6 octahedra, corners with two equivalent CuS4 trigonal pyramids, and a faceface with one TiS6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Cu–S bond distances ranging from 2.21–2.35 Å. In the fifth Cu1+ site, Cu1+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.20–2.35 Å. In the sixth Cu1+ site, Cu1+ is bonded to four S2- atoms to form distorted CuS4 trigonal pyramids that share corners with nine TiS6 octahedra, corners with four CuS4 trigonal pyramids, and a faceface with one TiS6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Cu–S bond distances ranging from 2.20–2.34 Å. In the seventh Cu1+ site, Cu1+ is bonded to four S2- atoms to form distorted CuS4 trigonal pyramids that share corners with nine TiS6 octahedra, corners with four CuS4 trigonal pyramids, and a faceface with one TiS6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Cu–S bond distances ranging from 2.21–2.34 Å. There are twenty inequivalent S2- sites. In the first S2- site, S2- is bonded to three Ti+3.30+ and two equivalent Cu1+ atoms to form distorted edge-sharing STi3Cu2 square pyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.30+ and one Cu1+ atom. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.30+ atoms. In the fourth S2- site, S2- is bonded to three Ti+3.30+ and two equivalent Cu1+ atoms to form distorted edge-sharing STi3Cu2 square pyramids. In the fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.30+ and one Cu1+ atom. In the sixth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.30+ and one Cu1+ atom. In the seventh S2- site, S2- is bonded to three Ti+3.30+ and two equivalent Cu1+ atoms to form distorted edge-sharing STi3Cu2 square pyramids. In the eighth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.30+ and one Cu1+ atom. In the ninth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.30+ and one Cu1+ atom. In the tenth S2- site, S2- is bonded to three Ti+3.30+ and two equivalent Cu1+ atoms to form distorted edge-sharing STi3Cu2 square pyramids. In the eleventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.30+ and one Cu1+ atom. In the twelfth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.30+ and one Cu1+ atom. In the thirteenth S2- site, S2- is bonded to three Ti+3.30+ and two equivalent Cu1+ atoms to form distorted edge-sharing STi3Cu2 square pyramids. In the fourteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.30+ and one Cu1+ atom. In the fifteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.30+ and one Cu1+ atom. In the sixteenth S2- site, S2- is bonded in a 6-coordinate geometry to three Ti+3.30+ and three Cu1+ atoms. In the seventeenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.30+ and one Cu1+ atom. In the eighteenth S2- site, S2- is bonded in a 6-coordinate geometry to three Ti+3.30+ and three Cu1+ atoms. In the nineteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.30+ and one Cu1+ atom. In the twentieth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.30+ and one Cu1+ atom.