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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TaCu3S4 by Materials Project

Cu3TaS4 is Sulvanite structured and crystallizes in the cubic P-43m space group. The structure is three-dimensional. Ta5+ is bonded to four equivalent S2- atoms to form TaS4 tetrahedra that share edges with six equivalent CuS4 tetrahedra. All Ta–S bond lengths are 2.32 Å. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with eight equivalent CuS4 tetrahedra and edges with two equivalent TaS4 tetrahedra. All Cu–S bond lengths are 2.38 Å. S2- is bonded to one Ta5+ and three equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing STaCu3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaCuS3 by Materials Project

CuTaS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ta5+ is bonded to six S2- atoms to form distorted TaS6 octahedra that share corners with three equivalent CuS4 tetrahedra, edges with four equivalent TaS6 octahedra, and edges with two equivalent CuS4 tetrahedra. There are a spread of Ta–S bond distances ranging from 2.30–2.75 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent TaS6 octahedra, corners with two equivalent CuS4 tetrahedra, and edges with two equivalent TaS6 octahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are three shorter (2.29 Å) and one longer (2.30 Å) Cu–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Ta5+ and one Cu1+ atom to form a mixture of distorted edge and corner-sharing STa3Cu tetrahedra. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Cu1+ atoms. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to two equivalent Ta5+ and one Cu1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaCuS2 by Materials Project

TaCuS2 is Ilmenite-like structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ta3+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are three shorter (2.49 Å) and three longer (2.52 Å) Ta–S bond lengths. Cu1+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are one shorter (2.21 Å) and three longer (2.34 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Ta3+ and three equivalent Cu1+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three equivalent Ta3+ and one Cu1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗