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Results for “Ag-K-S-Sb”

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on KAg2SbS4 by Materials Project

KAg2SbS4 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. K1+ is bonded in a 4-coordinate geometry to eight equivalent S2- atoms. There are four shorter (3.20 Å) and four longer (3.76 Å) K–S bond lengths. Ag1+ is bonded to four equivalent S2- atoms to form distorted AgS4 trigonal pyramids that share corners with four equivalent SbS4 tetrahedra and corners with four equivalent AgS4 trigonal pyramids. All Ag–S bond lengths are 2.62 Å. Sb5+ is bonded to four equivalent S2- atoms to form SbS4 tetrahedra that share corners with eight equivalent AgS4 trigonal pyramids. All Sb–S bond lengths are 2.38 Å. S2- is bonded in a 4-coordinate geometry to two equivalent K1+, two equivalent Ag1+, and one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Ag9(SbS3)4 by Materials Project

K3Ag9(SbS3)4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are four shorter (3.38 Å) and four longer (3.54 Å) K–S bond lengths. 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 3.33–3.65 Å. There are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.51–3.14 Å. In the second Ag1+ site, Ag1+ is bonded in a distorted trigonal planar geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.53–3.38 Å. In the third Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four equivalent S2- atoms. All Ag–S bond lengths are 2.82 Å. Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.46–2.49 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to two K1+, four Ag1+, and one Sb3+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two K1+, three Ag1+, and one Sb3+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+, two Ag1+, and one Sb3+ atom.

36 MATERIALS SCIENCE↗