Materials Data on Ta3(CuS3)2 by Materials Project

Ta3(CuS3)2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are three inequivalent Ta+3.33+ sites. In the first Ta+3.33+ site, Ta+3.33+ is bonded to six S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with six CuS4 trigonal pyramids, edges with six TaS6 pentagonal pyramids, and a faceface with one CuS4 trigonal pyramid. There are a spread of Ta–S bond distances ranging from 2.45–2.54 Å. In the second Ta+3.33+ site, Ta+3.33+ is bonded to six S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with seven CuS4 trigonal pyramids and edges with six TaS6 pentagonal pyramids. There are a spread of Ta–S bond distances ranging from 2.47–2.50 Å. In the third Ta+3.33+ site, Ta+3.33+ is bonded to six S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with five CuS4 trigonal pyramids, edges with six TaS6 pentagonal pyramids, and a faceface with one CuS4 trigonal pyramid. There are a spread of Ta–S bond distances ranging from 2.47–2.54 Å. There are two 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 TaS6 pentagonal pyramids, corners with two equivalent CuS4 trigonal pyramids, and a faceface with one TaS6 pentagonal pyramid. There are a spread of Cu–S bond distances ranging from 2.23–2.33 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form distorted CuS4 trigonal pyramids that share corners with nine TaS6 pentagonal pyramids, corners with two equivalent CuS4 trigonal pyramids, and a faceface with one TaS6 pentagonal pyramid. There are a spread of Cu–S bond distances ranging from 2.23–2.32 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three Ta+3.33+ and two equivalent Cu1+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ta+3.33+ and one Cu1+ atom. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ta+3.33+ and one Cu1+ atom. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ta+3.33+ and one Cu1+ atom. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ta+3.33+ and one Cu1+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to three Ta+3.33+ and two equivalent Cu1+ atoms.