Materials Data on KAg2SbS3 by Materials Project

Abstract

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.