Materials Data on KCu2SbSe3 by Materials Project

Abstract

KCu2SbSe3 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 in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.37–3.68 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.33–3.76 Å. There are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three Se2- atoms. There are one shorter (2.43 Å) and two longer (2.44 Å) Cu–Se bond lengths. In the second Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.41–2.44 Å. In the third Cu1+ site, Cu1+ is bonded to four Se2- atoms to form edge-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.44–2.54 Å. In the fourth Cu1+ site, Cu1+ is bonded to four Se2- atoms to form edge-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.43–2.67 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.66 Å) and two longer (2.67 Å) Sb–Se bond lengths. In the second Sb3+ site, Sb3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.65–2.68 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to one K1+, three Cu1+, and one Sb3+ atom. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three K1+, two Cu1+, and one Sb3+ atom. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to three K1+, two Cu1+, and one Sb3+ atom. In the fourth Se2- site, Se2- is bonded in a 6-coordinate geometry to three K1+, two Cu1+, and one Sb3+ atom. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to one K1+, three Cu1+, and one Sb3+ atom. In the sixth Se2- site, Se2- is bonded in a 6-coordinate geometry to three K1+, two Cu1+, and one Sb3+ atom.