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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K3(Cu4S3)2 by Materials Project

K3Cu8S6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.21–3.79 Å. In the second K1+ site, K1+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are four shorter (3.35 Å) and four longer (3.41 Å) K–S bond lengths. There are four inequivalent Cu+1.12+ sites. In the first Cu+1.12+ site, Cu+1.12+ is bonded in a trigonal planar geometry to three S2- atoms. There are two shorter (2.34 Å) and one longer (2.38 Å) Cu–S bond lengths. In the second Cu+1.12+ site, Cu+1.12+ 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 2.37–2.46 Å. In the third Cu+1.12+ site, Cu+1.12+ is bonded in a trigonal planar geometry to three S2- atoms. There are one shorter (2.27 Å) and two longer (2.35 Å) Cu–S bond lengths. In the fourth Cu+1.12+ site, Cu+1.12+ is bonded in a distorted bent 120 degrees geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.21–2.77 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent K1+ and six Cu+1.12+ atoms. In the second S2- site, S2- is bonded in a 8-coordinate geometry to four K1+ and four Cu+1.12+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to four K1+ and four Cu+1.12+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCu4S3 by Materials Project

KCu4S3 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight equivalent S2- atoms. All K–S bond lengths are 3.37 Å. Cu+1.25+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing CuS4 tetrahedra. There are two shorter (2.31 Å) and two longer (2.44 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a body-centered cubic geometry to eight equivalent Cu+1.25+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four equivalent K1+ and four equivalent Cu+1.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCuS by Materials Project

KCuS crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. K1+ is bonded to four equivalent S2- atoms to form a mixture of corner and edge-sharing KS4 tetrahedra. There are a spread of K–S bond distances ranging from 3.16–3.22 Å. Cu1+ is bonded in a linear geometry to two equivalent S2- atoms. Both Cu–S bond lengths are 2.16 Å. S2- is bonded to four equivalent K1+ and two equivalent Cu1+ atoms to form a mixture of distorted corner and edge-sharing SK4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCu3S2 by Materials Project

KCu3S2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.21–3.35 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a bent 120 degrees geometry to two S2- atoms. There are one shorter (2.23 Å) and one longer (2.30 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are two shorter (2.34 Å) and one longer (2.35 Å) Cu–S bond lengths. In the third Cu1+ site, Cu1+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.29 Å) and two longer (2.36 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four equivalent K1+ and four Cu1+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent K1+ and four Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3(CuS)4 by Materials Project

K3(CuS)4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six S2- atoms to form a mixture of distorted corner, edge, and face-sharing KS6 octahedra. The corner-sharing octahedra tilt angles range from 36–64°. There are a spread of K–S bond distances ranging from 3.24–3.34 Å. In the second K1+ site, K1+ is bonded to six S2- atoms to form a mixture of distorted corner and edge-sharing KS6 octahedra. The corner-sharing octahedra tilt angles range from 36–46°. There are four shorter (3.17 Å) and two longer (3.23 Å) K–S bond lengths. There are two inequivalent Cu+1.25+ sites. In the first Cu+1.25+ site, Cu+1.25+ is bonded in a trigonal planar geometry to three S2- atoms. There are two shorter (2.27 Å) and one longer (2.30 Å) Cu–S bond lengths. In the second Cu+1.25+ site, Cu+1.25+ is bonded in a distorted trigonal planar geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.33–3.00 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to five K1+ and three Cu+1.25+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to four K1+ and four Cu+1.25+ atoms.

36 MATERIALS SCIENCE↗