Materials Data on Ta22(CuS12)3 by Materials Project

Abstract

Ta22(CuS12)3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are twenty-two inequivalent Ta+3.14+ sites. In the first Ta+3.14+ site, Ta+3.14+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing TaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 46°. There are three shorter (2.47 Å) and three longer (2.51 Å) Ta–S bond lengths. In the second Ta+3.14+ site, Ta+3.14+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are a spread of Ta–S bond distances ranging from 2.46–2.50 Å. In the third Ta+3.14+ site, Ta+3.14+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are a spread of Ta–S bond distances ranging from 2.46–2.51 Å. In the fourth Ta+3.14+ site, Ta+3.14+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are a spread of Ta–S bond distances ranging from 2.44–2.53 Å. In the fifth Ta+3.14+ site, Ta+3.14+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are a spread of Ta–S bond distances ranging from 2.45–2.50 Å. In the sixth Ta+3.14+ site, Ta+3.14+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are a spread of Ta–S bond distances ranging from 2.46–2.52 Å. In the seventh Ta+3.14+ site, Ta+3.14+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing TaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of Ta–S bond distances ranging from 2.47–2.55 Å. In the eighth Ta+3.14+ site, Ta+3.14+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are a spread of Ta–S bond distances ranging from 2.46–2.52 Å. In the ninth Ta+3.14+ site, Ta+3.14+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing TaS6 octahedra. There are a spread of Ta–S bond distances ranging from 2.47–2.58 Å. In the tenth Ta+3.14+ site, Ta+3.14+ is bonded to six S2- atoms to form a mixture of distorted edge, face, and corner-sharing TaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ta–S bond distances ranging from 2.46–2.56 Å. In the eleventh Ta+3.14+ site, Ta+3.14+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing TaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 46°. There are a spread of Ta–S bond distances ranging from 2.47–2.51 Å. In the twelfth Ta+3.14+ site, Ta+3.14+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing TaS6 octahedra. There are a spread of Ta–S bond distances ranging from 2.46–2.65 Å. In the thirteenth Ta+3.14+ site, Ta+3.14+ is bonded to six S2- atoms to form a mixture of distorted edge, face, and corner-sharing TaS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of Ta–S bond distances ranging from 2.46–2.58 Å. In the fourteenth Ta+3.14+ site, Ta+3.14+ is bonded to six S2- atoms to form a mixture of distorted edge, face, and corner-sharing TaS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of Ta–S bond distances ranging from 2.44–2.53 Å. In the fifteenth Ta+3.14+ site, Ta+3.14+ is bonded to six S2- atoms to form a mixture of distorted edge, face, and corner-sharing TaS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of Ta–S bond distances ranging from 2.47–2.57 Å. In the sixteenth Ta+3.14+ site, Ta+3.14+ is bonded to six S2- atoms to form a mixture of distorted edge, face, and corner-sharing TaS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of Ta–S bond distances ranging from 2.47–2.57 Å. In the seventeenth Ta+3.14+ site, Ta+3.14+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing TaS6 octahedra. There are a spread of Ta–S bond distances ranging from 2.47–2.58 Å. In the eighteenth Ta+3.14+ site, Ta+3.14+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing TaS6 octahedra. There are a spread of Ta–S bond distances ranging from 2.46–2.65 Å. In the nineteenth Ta+3.14+ site, Ta+3.14+ is bonded to six S2- atoms to form a mixture of distorted edge, face, and corner-sharing TaS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of Ta–S bond distances ranging from 2.45–2.53 Å. In the twentieth Ta+3.14+ site, Ta+3.14+ is bonded to six S2- atoms to form a mixture of distorted edge, face, and corner-sharing TaS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of Ta–S bond distances ranging from 2.46–2.58 Å. In the twenty-first Ta+3.14+ site, Ta+3.14+ is bonded to six S2- atoms to form a mixture of distorted edge, face, and corner-sharing TaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ta–S bond distances ranging from 2.45–2.56 Å. In the twenty-second Ta+3.14+ site, Ta+3.14+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing TaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of Ta–S bond distances ranging from 2.47–2.54 Å. There are three inequivalent Cu1+ sites. In the first 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 2.23–2.35 Å. In the second Cu1+ site, Cu1+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are one shorter (2.21 Å) and three longer (2.35 Å) Cu–S bond lengths. In the third 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 2.22–2.36 Å. There are thirty-four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ta+3.14+ and one Cu1+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.14+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to three Ta+3.14+ and three Cu1+ atoms. In the fourth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+3.14+ atoms. In the fifth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+3.14+ atoms. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ta+3.14+ and one Cu1+ atom. In the seventh S2- site, S2- is bonded in a 6-coordinate geometry to three Ta+3.14+ and three Cu1+ atoms. In the eighth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+3.14+ atoms. In the ninth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+3.14+ atoms. In the tenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ta+3.14+ and one Cu1+ atom. In the eleventh S2- site, S2- is bonded in a 5-coordinate geometry to three Ta+3.14+ and two equivalent Cu1+ atoms. In the twelfth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+3.14+ atoms. In the thirteenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+3.14+ atoms. In the fourteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ta+3.14+ and one Cu1+ atom. In the fifteenth S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.14+ atoms. In the sixteenth S2- site, S2- is bonded to four Ta+3.14+ atoms to form distorted STa4 trigonal pyramids that share a cornercorner with one STa6 pentagonal pyramid, corners with two equivalent STa4 trigonal pyramids, and edges with two equivalent STa6 pentagonal pyramids. In the seventeenth S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.14+ atoms. In the eighteenth S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.14+ atoms. In the nineteenth S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.14+ atoms. In the twentieth S2- site, S2- is bonded to six Ta+3.14+ atoms to form distorted STa6 pentagonal pyramids that share a cornercorner with one STa6 pentagonal pyramid, edges with six STa6 pentagonal pyramids, and edges with two equivalent STa4 trigonal pyramids. In the twenty-first S2- site, S2- is bonded in a 5-coordinate geometry to five Ta+3.14+ atoms. In the twenty-second S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+3.14+ atoms. In the twenty-third S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.14+ atoms. In the twenty-fourth S2- site, S2- is bonded to six Ta+3.14+ atoms to form a mixture of distorted edge and corner-sharing STa6 pentagonal pyramids. In the twenty-fifth S2- site, S2- is bonded to six Ta+3.14+ atoms to form distorted STa6 pentagonal pyramids that share corners with two equivalent STa6 pentagonal pyramids, a cornercorner with one STa4 trigonal pyramid, and edges with seven STa6 pentagonal pyramids. In the twenty-sixth S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.14+ atoms. In the twenty-seventh S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.14+ atoms. In the twenty-eighth S2- site, S2- is bonded to six Ta+3.14+ atoms to form distorted STa6 pentagonal pyramids that share corners with two equivalent STa6 pentagonal pyramids, a cornercorner with one STa4 trigonal pyramid, and edges with seven STa6 pentagonal pyramids. In the twenty-ninth S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.14+ atoms. In the thirtieth S2- site, S2- is bonded in a 5-coordinate geometry to five Ta+3.14+ atoms. In the thirty-first S2- site, S2- is bonded to six Ta+3.14+ atoms to form distorted STa6 pentagonal pyramids that share a cornercorner with one STa6 pentagonal pyramid, edges with six STa6 pentagonal pyramids, and edges with two equivalent STa4 trigonal pyramids. In the thirty-second S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.14+ atoms. In the thirty-third S2- site, S2- is bonded to four Ta+3.14+ atoms to form distorted STa4 trigonal pyramids that share a cornercorner with one STa6 pentagonal pyramid, corners with two equivalent STa4 trigonal pyramids, and edges with two equivalent STa6 pentagonal pyramids. In the thirty-fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.14+ atoms.