Materials Data on KCu2BiS3 by Materials Project

Abstract

KBiCu2S3 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 3.23–3.84 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.25–3.90 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 a spread of Cu–S bond distances ranging from 2.24–2.30 Å. In the second Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are two shorter (2.27 Å) and one longer (2.28 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 2.35–2.39 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 2.33–2.46 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of Bi–S bond distances ranging from 2.62–2.65 Å. In the second Bi3+ site, Bi3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of Bi–S bond distances ranging from 2.60–2.66 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three K1+, two Cu1+, and one Bi3+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three K1+, two Cu1+, and one Bi3+ atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to three K1+, two Cu1+, and one Bi3+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to one K1+, three Cu1+, and one Bi3+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to one K1+, three Cu1+, and one Bi3+ atom. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to four K1+, two Cu1+, and one Bi3+ atom.