Materials Data on KGaS2 by Materials Project

Abstract

KGaS2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first 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 3.26–3.80 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 3.25–3.81 Å. In the third 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 3.23–3.79 Å. In the fourth 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 3.23–3.79 Å. There are four inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.30–2.33 Å. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.30–2.33 Å. In the third Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.30–2.33 Å. In the fourth Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.30–2.33 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to four K1+ and two Ga3+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four K1+ and two Ga3+ atoms. In the third S2- site, S2- is bonded in a 2-coordinate geometry to four K1+ and two Ga3+ atoms. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to four K1+ and two Ga3+ atoms. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to four K1+ and two Ga3+ atoms. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to four K1+ and two Ga3+ atoms. In the seventh S2- site, S2- is bonded in a 2-coordinate geometry to four K1+ and two Ga3+ atoms. In the eighth S2- site, S2- is bonded in a 2-coordinate geometry to four K1+ and two Ga3+ atoms.