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Results for “K-S-Sb”

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on KSbS2 by Materials Project

KSbS2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded to six equivalent S2- atoms to form a mixture of distorted edge and corner-sharing KS6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are two shorter (3.27 Å) and four longer (3.28 Å) K–S bond lengths. Sb3+ is bonded in a see-saw-like geometry to four equivalent S2- atoms. There are two shorter (2.46 Å) and two longer (2.79 Å) Sb–S bond lengths. S2- is bonded to three equivalent K1+ and two equivalent Sb3+ atoms to form a mixture of edge and corner-sharing SK3Sb2 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Sb4S7 by Materials Project

K2Sb4S7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.24–3.67 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.45–2.78 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.46–3.11 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one K1+ and three Sb3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent K1+ and two Sb3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two Sb3+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to four equivalent K1+ and two equivalent Sb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3SbS4 by Materials Project

K3SbS4 crystallizes in the orthorhombic Cmc2_1 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 seven S2- atoms. There are a spread of K–S bond distances ranging from 3.17–3.79 Å. In the second K1+ site, K1+ is bonded to six S2- atoms to form distorted KS6 pentagonal pyramids that share corners with seven equivalent KS6 pentagonal pyramids, corners with two equivalent SbS4 tetrahedra, edges with three equivalent KS6 pentagonal pyramids, and edges with two equivalent SbS4 tetrahedra. There are a spread of K–S bond distances ranging from 3.25–3.42 Å. Sb5+ is bonded to four S2- atoms to form SbS4 tetrahedra that share corners with four equivalent KS6 pentagonal pyramids and edges with four equivalent KS6 pentagonal pyramids. There are two shorter (2.37 Å) and two longer (2.38 Å) Sb–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four K1+ and one Sb5+ atom to form distorted corner-sharing SK4Sb trigonal bipyramids. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five K1+ and one Sb5+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to five K1+ and one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3SbS4 by Materials Project

K3SbS4 crystallizes in the cubic I-43m space group. The structure is three-dimensional and consists of two K3SbS4 frameworks. K1+ is bonded in a 8-coordinate geometry to four equivalent S2- atoms. All K–S bond lengths are 3.22 Å. Sb5+ is bonded in a tetrahedral geometry to four equivalent S2- atoms. All Sb–S bond lengths are 2.38 Å. S2- is bonded to three equivalent K1+ and one Sb5+ atom to form a mixture of distorted edge and corner-sharing SK3Sb trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3SbS3 by Materials Project

K3SbS3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six equivalent S2- atoms to form a mixture of distorted edge, face, and corner-sharing KS6 octahedra. The corner-sharing octahedra tilt angles range from 35–41°. There are three shorter (3.19 Å) and three longer (3.35 Å) K–S bond lengths. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. There are three shorter (3.18 Å) and three longer (3.37 Å) K–S bond lengths. In the third K1+ site, K1+ is bonded to six equivalent S2- atoms to form a mixture of edge, face, and corner-sharing KS6 octahedra. The corner-sharing octahedra tilt angles range from 35–61°. All K–S bond lengths are 3.51 Å. Sb3+ is bonded in a trigonal non-coplanar geometry to three equivalent S2- atoms. All Sb–S bond lengths are 2.46 Å. S2- is bonded to six K1+ and one Sb3+ atom to form a mixture of distorted edge, face, and corner-sharing SK6Sb pentagonal bipyramids.

36 MATERIALS SCIENCE↗