Materials Data on BaAgSbS3 by Materials Project
BaAgSbS3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded to seven S2- atoms to form a mixture of distorted edge and corner-sharing BaS7 pentagonal bipyramids. There are a spread of Ba–S bond distances ranging from 3.23–3.41 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are two shorter (2.50 Å) and two longer (2.77 Å) Ag–S bond lengths. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are two shorter (2.44 Å) and two longer (3.17 Å) Ag–S bond lengths. 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 2.45–2.51 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one Ag1+, and one Sb3+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, two Ag1+, and one Sb3+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Ba2+, one Ag1+, and one Sb3+ atom.