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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CuBiS2 by Materials Project

CuBiS2 is Chalcostibite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with eight equivalent BiS5 square pyramids, corners with four equivalent CuS4 tetrahedra, and an edgeedge with one BiS5 square pyramid. There are a spread of Cu–S bond distances ranging from 2.30–2.35 Å. Bi3+ is bonded to five S2- atoms to form distorted BiS5 square pyramids that share corners with eight equivalent CuS4 tetrahedra, edges with four equivalent BiS5 square pyramids, and an edgeedge with one CuS4 tetrahedra. There are a spread of Bi–S bond distances ranging from 2.61–3.12 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Cu1+ and two equivalent Bi3+ atoms to form corner-sharing SCu2Bi2 tetrahedra. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cu1+ and three equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu4(BiS2)5 by Materials Project

Cu4Bi5S10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Cu+1.25+ sites. In the first Cu+1.25+ site, Cu+1.25+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are three shorter (2.31 Å) and one longer (2.36 Å) Cu–S bond lengths. In the second Cu+1.25+ site, Cu+1.25+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent BiS6 octahedra, corners with two equivalent CuS4 tetrahedra, and edges with two equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–75°. There are a spread of Cu–S bond distances ranging from 2.28–2.47 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.64–3.37 Å. In the second Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.67–3.55 Å. In the third Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with six equivalent CuS4 tetrahedra and edges with two equivalent BiS6 octahedra. All Bi–S bond lengths are 2.83 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Cu+1.25+ and two equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing SCu2Bi2 trigonal pyramids. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Cu+1.25+ and three Bi3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cu+1.25+ and three equivalent Bi3+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to one Cu+1.25+ and four Bi3+ atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to five Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu4Bi7S12 by Materials Project

Cu4Bi7S12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with eight BiS5 square pyramids, corners with two equivalent CuS4 tetrahedra, an edgeedge with one BiS5 square pyramid, and an edgeedge with one CuS4 tetrahedra. There are three shorter (2.34 Å) and one longer (2.38 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.24–3.11 Å. There are four inequivalent Bi+2.86+ sites. In the first Bi+2.86+ site, Bi+2.86+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with two equivalent BiS6 octahedra, corners with four equivalent BiS5 square pyramids, edges with six BiS6 octahedra, and edges with two equivalent BiS5 square pyramids. The corner-sharing octahedral tilt angles are 10°. There are four shorter (2.80 Å) and two longer (2.91 Å) Bi–S bond lengths. In the second Bi+2.86+ site, Bi+2.86+ is bonded to five S2- atoms to form BiS5 square pyramids that share corners with four equivalent CuS4 tetrahedra, edges with four equivalent BiS5 square pyramids, and an edgeedge with one CuS4 tetrahedra. There are a spread of Bi–S bond distances ranging from 2.63–3.12 Å. In the third Bi+2.86+ site, Bi+2.86+ is bonded to five S2- atoms to form distorted BiS5 square pyramids that share corners with two equivalent BiS6 octahedra, corners with four equivalent CuS4 tetrahedra, edges with three BiS6 octahedra, and edges with two equivalent BiS5 square pyramids. The corner-sharing octahedral tilt angles are 11°. There are a spread of Bi–S bond distances ranging from 2.68–3.06 Å. In the fourth Bi+2.86+ site, Bi+2.86+ is bonded to six S2- atoms to form BiS6 octahedra that share a cornercorner with one BiS6 octahedra, edges with six BiS6 octahedra, and edges with two equivalent BiS5 square pyramids. The corner-sharing octahedral tilt angles are 10°. There are a spread of Bi–S bond distances ranging from 2.75–3.05 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Cu1+ and four Bi+2.86+ atoms to form a mixture of distorted edge and corner-sharing SCu2Bi4 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cu1+ and three equivalent Bi+2.86+ atoms. In the third S2- site, S2- is bonded to two equivalent Cu1+ and two equivalent Bi+2.86+ atoms to form distorted SCu2Bi2 trigonal pyramids that share corners with two equivalent SCuBi5 octahedra, corners with two equivalent SCu2Bi2 trigonal pyramids, an edgeedge with one SCuBi5 octahedra, and an edgeedge with one SCu2Bi2 trigonal pyramid. The corner-sharing octahedral tilt angles are 12°. In the fourth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Cu1+ and two equivalent Bi+2.86+ atoms. In the fifth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+2.86+ atoms. In the sixth S2- site, S2- is bonded to one Cu1+ and five Bi+2.86+ atoms to form distorted SCuBi5 octahedra that share corners with three SCu2Bi4 octahedra, corners with two equivalent SCu2Bi2 trigonal pyramids, edges with seven SCu2Bi4 octahedra, and an edgeedge with one SCu2Bi2 trigonal pyramid. The corner-sharing octahedra tilt angles range from 0–3°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3BiS3 by Materials Project

Cu3BiS3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.26–2.33 Å. In the second Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.25–2.32 Å. In the third Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.25–2.33 Å. Bi3+ is bonded in a 3-coordinate geometry to three S2- atoms. There are two shorter (2.62 Å) and one longer (2.64 Å) Bi–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Cu1+ and one Bi3+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three Cu1+ and one Bi3+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Cu1+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu6BiS6 by Materials Project

Cu6BiS6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded in a trigonal planar geometry to three S2- atoms. There are two shorter (2.22 Å) and one longer (2.24 Å) Cu–S bond lengths. In the second Cu+1.50+ site, Cu+1.50+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.28–2.46 Å. In the third Cu+1.50+ site, Cu+1.50+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent BiS6 octahedra and corners with six equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Cu–S bond distances ranging from 2.30–2.35 Å. In the fourth Cu+1.50+ site, Cu+1.50+ is bonded in a trigonal planar geometry to three S2- atoms. There are one shorter (2.17 Å) and two longer (2.31 Å) Cu–S bond lengths. In the fifth Cu+1.50+ site, Cu+1.50+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.30–2.50 Å. In the sixth Cu+1.50+ site, Cu+1.50+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.19–2.22 Å. Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with three equivalent CuS4 tetrahedra and edges with six equivalent BiS6 octahedra. There are a spread of Bi–S bond distances ranging from 2.75–2.84 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four Cu+1.50+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Cu+1.50+ and three equivalent Bi3+ atoms. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Cu+1.50+ and three equivalent Bi3+ atoms. In the fourth S2- site, S2- is bonded to four Cu+1.50+ atoms to form corner-sharing SCu4 tetrahedra. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to six Cu+1.50+ atoms. In the sixth S2- site, S2- is bonded to five Cu+1.50+ atoms to form distorted corner-sharing SCu5 trigonal bipyramids.

36 MATERIALS SCIENCE↗