Materials Data on K4Ag2Ge3S9O by Materials Project

Abstract

K4Ag2Ge3S9O crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of K–S bond distances ranging from 3.11–3.46 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to one Ag2+ and four S2- atoms. The K–Ag bond length is 3.16 Å. There are a spread of K–S bond distances ranging from 2.97–3.47 Å. In the third K1+ site, K1+ is bonded in a 1-coordinate geometry to four S2- and one O2- atom. There are a spread of K–S bond distances ranging from 3.23–3.51 Å. The K–O bond length is 2.59 Å. In the fourth K1+ site, K1+ is bonded in a 5-coordinate geometry to four S2- and one O2- atom. There are a spread of K–S bond distances ranging from 3.29–3.73 Å. The K–O bond length is 2.84 Å. There are two inequivalent Ag2+ sites. In the first Ag2+ site, Ag2+ is bonded in a 5-coordinate geometry to one K1+ and four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.48–3.44 Å. In the second Ag2+ site, Ag2+ is bonded in a single-bond geometry to one S2- atom. The Ag–S bond length is 2.41 Å. There are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of Ge–S bond distances ranging from 2.22–2.48 Å. In the second Ge4+ site, Ge4+ is bonded in a distorted water-like geometry to one S2- and one O2- atom. The Ge–S bond length is 2.51 Å. The Ge–O bond length is 1.72 Å. In the third Ge4+ site, Ge4+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Ge–S bond distances ranging from 2.10–2.21 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three K1+ and one S2- atom. The S–S bond length is 2.03 Å. In the second S2- site, S2- is bonded in a 1-coordinate geometry to one K1+, two Ag2+, and one S2- atom. The S–S bond length is 2.06 Å. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one K1+, one Ag2+, and two Ge4+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two K1+ and two S2- atoms. The S–S bond length is 2.19 Å. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to three K1+, one Ag2+, and one Ge4+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to one K1+, one Ag2+, and two S2- atoms. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to two K1+ and one Ge4+ atom. In the eighth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two K1+ and one Ge4+ atom. In the ninth S2- site, S2- is bonded in a 3-coordinate geometry to one K1+ and two Ge4+ atoms. O2- is bonded in a 3-coordinate geometry to two K1+ and one Ge4+ atom.