Materials Data on KCd4Ga5S12 by Materials Project

Abstract

KCd4Ga5S12 is Chalcostibite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.41–3.81 Å. There are four inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with three CdS4 tetrahedra and corners with five GaS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.51–2.64 Å. In the second Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with three CdS4 tetrahedra and corners with five GaS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.55–2.60 Å. In the third Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with three CdS4 tetrahedra and corners with five GaS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.51–2.63 Å. In the fourth Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with three CdS4 tetrahedra and corners with five GaS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.50–2.60 Å. There are five inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with four CdS4 tetrahedra and corners with four GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.26–2.39 Å. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with four CdS4 tetrahedra and corners with four GaS4 tetrahedra. There are one shorter (2.30 Å) and three longer (2.32 Å) Ga–S bond lengths. In the third Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with four CdS4 tetrahedra and corners with four GaS4 tetrahedra. There are two shorter (2.30 Å) and two longer (2.33 Å) Ga–S bond lengths. In the fourth Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with four CdS4 tetrahedra and corners with four GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.26–2.40 Å. In the fifth Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with four CdS4 tetrahedra and corners with four GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.27–2.36 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Cd2+ and one Ga3+ atom. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Cd2+ and one Ga3+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one K1+ and three Cd2+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to one K1+, two Cd2+, and one Ga3+ atom. In the fifth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one K1+, one Cd2+, and two Ga3+ atoms. In the sixth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one K1+, one Cd2+, and two Ga3+ atoms. In the seventh S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Ga3+ atoms. In the eighth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Cd2+ and two Ga3+ atoms. In the ninth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one K1+, one Cd2+, and two Ga3+ atoms. In the tenth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one K1+, one Cd2+, and two Ga3+ atoms. In the eleventh S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one K1+, one Cd2+, and two Ga3+ atoms. In the twelfth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one K1+, one Cd2+, and two Ga3+ atoms.