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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K2AgSbS4 by Materials Project

K2AgSbS4 crystallizes in the orthorhombic Pnn2 space group. The structure is three-dimensional. there are three 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 3.37–3.66 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.23–3.58 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 3.29–3.42 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are two shorter (2.67 Å) and two longer (2.69 Å) Ag–S bond lengths. In the second Ag1+ site, Ag1+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are two shorter (2.54 Å) and two longer (2.66 Å) Ag–S bond lengths. Sb5+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.37 Å) and three longer (2.38 Å) Sb–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three K1+, one Ag1+, and one Sb5+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three K1+, one Ag1+, and one Sb5+ atom. In the third S2- site, S2- is bonded in a 6-coordinate geometry to four K1+, one Ag1+, and one Sb5+ atom. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to four K1+, one Ag1+, and one Sb5+ atom.

36 MATERIALS SCIENCE↗
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↗
DOE OSTI2020

Materials Data on K2Ag3Sb3S7 by Materials Project

K2Ag3Sb3S7 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to one Ag1+ and nine S2- atoms. The K–Ag bond length is 3.49 Å. There are a spread of K–S bond distances ranging from 3.28–3.63 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.46–2.94 Å. In the second Ag1+ site, Ag1+ is bonded in a distorted trigonal planar geometry to one K1+ and three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.48–2.60 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.43–2.54 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.46 Å) and two longer (2.48 Å) Sb–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Ag1+ and one Sb3+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four equivalent K1+ and two equivalent Sb3+ atoms. In the third S2- site, S2- is bonded to four equivalent K1+, one Ag1+, and one Sb3+ atom to form a mixture of distorted edge and corner-sharing SK4AgSb octahedra. The corner-sharing octahedra tilt angles range from 31–49°. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one K1+, two Ag1+, and one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KAg2SbS3 by Materials Project

KAg2SbS3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to seven S2- atoms to form distorted KS7 pentagonal bipyramids that share corners with four AgS4 tetrahedra, edges with two equivalent KS7 pentagonal bipyramids, and edges with two equivalent AgS4 tetrahedra. There are a spread of K–S bond distances ranging from 3.21–3.49 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.25–3.76 Å. There are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.57–2.59 Å. In the second Ag1+ site, Ag1+ is bonded to four S2- atoms to form AgS4 tetrahedra that share corners with two equivalent KS7 pentagonal bipyramids and an edgeedge with one AgS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.60–2.78 Å. In the third Ag1+ site, Ag1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.53–2.66 Å. In the fourth Ag1+ site, Ag1+ is bonded to four S2- atoms to form AgS4 tetrahedra that share corners with two equivalent KS7 pentagonal bipyramids, edges with two equivalent KS7 pentagonal bipyramids, and an edgeedge with one AgS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.58–2.70 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.47–2.50 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.48 Å) and one longer (2.49 Å) Sb–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to one K1+, three Ag1+, and one Sb3+ atom to form distorted SKAg3Sb trigonal bipyramids that share corners with two equivalent SK3Ag2Sb octahedra, corners with three equivalent SK2Ag2Sb square pyramids, corners with two equivalent SKAg3Sb trigonal bipyramids, an edgeedge with one SK3Ag2Sb octahedra, an edgeedge with one SK2Ag2Sb square pyramid, and an edgeedge with one SKAg3Sb trigonal bipyramid. The corner-sharing octahedra tilt angles range from 54–62°. In the second S2- site, S2- is bonded to three K1+, two Ag1+, and one Sb3+ atom to form distorted SK3Ag2Sb octahedra that share corners with two equivalent SK2Ag2Sb square pyramids, corners with three SKAg3Sb trigonal bipyramids, an edgeedge with one SK3Ag2Sb octahedra, edges with two equivalent SK2Ag2Sb square pyramids, and an edgeedge with one SKAg3Sb trigonal bipyramid. In the third S2- site, S2- is bonded in a 6-coordinate geometry to three K1+, two Ag1+, and one Sb3+ atom. In the fourth S2- site, S2- is bonded to one K1+, three Ag1+, and one Sb3+ atom to form distorted SKAg3Sb trigonal bipyramids that share a cornercorner with one SK3Ag2Sb octahedra, a cornercorner with one SK2Ag2Sb square pyramid, corners with two equivalent SKAg3Sb trigonal bipyramids, and an edgeedge with one SKAg3Sb trigonal bipyramid. The corner-sharing octahedral tilt angles are 49°. In the fifth S2- site, S2- is bonded to two equivalent K1+, two Ag1+, and one Sb3+ atom to form SK2Ag2Sb square pyramids that share corners with two equivalent SK3Ag2Sb octahedra, corners with four SKAg3Sb trigonal bipyramids, edges with two equivalent SK3Ag2Sb octahedra, an edgeedge with one SK2Ag2Sb square pyramid, and an edgeedge with one SKAg3Sb trigonal bipyramid. The corner-sharing octahedra tilt angles range from 27–104°. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to three K1+, two Ag1+, and one Sb3+ atom.

36 MATERIALS SCIENCE↗