Materials Data on KGeAuS3 by Materials Project

Abstract

KAuGeS3 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 eight S2- atoms. There are a spread of K–S bond distances ranging from 3.32–3.89 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to one Au1+ and six S2- atoms. The K–Au bond length is 3.51 Å. There are a spread of K–S bond distances ranging from 3.31–3.73 Å. There are two inequivalent Au1+ sites. In the first Au1+ site, Au1+ is bonded in a 4-coordinate geometry to one K1+ and two S2- atoms. There are one shorter (2.32 Å) and one longer (2.33 Å) Au–S bond lengths. In the second Au1+ site, Au1+ is bonded in a distorted linear geometry to two S2- atoms. Both Au–S bond lengths are 2.34 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four S2- atoms to form edge-sharing GeS4 tetrahedra. There are a spread of Ge–S bond distances ranging from 2.23–2.29 Å. In the second Ge4+ site, Ge4+ is bonded to four S2- atoms to form edge-sharing GeS4 tetrahedra. There are a spread of Ge–S bond distances ranging from 2.23–2.30 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Au1+, and one Ge4+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to three K1+, one Au1+, and one Ge4+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Ge4+ atoms. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to three K1+, one Au1+, and one Ge4+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to two K1+, one Au1+, and one Ge4+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Ge4+ atoms.