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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K2CuSbS3 by Materials Project

K2CuSbS3 crystallizes in the monoclinic P2_1/c 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 edge and corner-sharing KS6 octahedra. The corner-sharing octahedra tilt angles range from 5–50°. There are a spread of K–S bond distances ranging from 3.13–3.48 Å. In the second K1+ site, K1+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing KS6 octahedra. The corner-sharing octahedra tilt angles range from 15–23°. There are a spread of K–S bond distances ranging from 3.19–3.23 Å. Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.27–2.37 Å. Sb3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.42–2.57 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five K1+ and one Sb3+ atom to form a mixture of distorted edge and corner-sharing SK5Sb octahedra. The corner-sharing octahedra tilt angles range from 8–15°. In the second S2- site, S2- is bonded to four K1+, one Cu1+, and one Sb3+ atom to form a mixture of distorted edge and corner-sharing SK4CuSb octahedra. The corner-sharing octahedra tilt angles range from 5–8°. In the third S2- site, S2- is bonded in a 6-coordinate geometry to three K1+, two equivalent Cu1+, and one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCu2SbS3 by Materials Project

KCu2SbS3 crystallizes in the triclinic P-1 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 3.22–3.58 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.24–3.76 Å. There are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are one shorter (2.29 Å) and two 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 (2.28 Å) and one longer (2.33 Å) Cu–S bond lengths. In the third Cu1+ site, Cu1+ is bonded to four S2- atoms to form edge-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.32–2.40 Å. In the fourth Cu1+ site, Cu1+ is bonded to four S2- atoms to form edge-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.32–2.48 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.51–2.53 Å. In the second Sb3+ site, Sb3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.50–2.54 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to four K1+, two Cu1+, and one Sb3+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one K1+, three Cu1+, and one Sb3+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to one K1+, three Cu1+, and one Sb3+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three K1+, two Cu1+, and one Sb3+ atom. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to three K1+, two Cu1+, and one Sb3+ atom. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to three K1+, two Cu1+, and one Sb3+ atom.

36 MATERIALS SCIENCE↗