Materials Data on KAg3As2S5 by Materials Project
KAg3As2S5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.21–3.58 Å. There are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four S2- atoms to form distorted corner-sharing AgS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.60–2.74 Å. In the second Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to five S2- atoms. There are a spread of Ag–S bond distances ranging from 2.56–3.41 Å. In the third 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 2.50–3.35 Å. There are three inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.28 Å) and two longer (2.29 Å) As–S bond lengths. In the second As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.27–2.33 Å. In the third As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.26 Å) and two longer (2.35 Å) As–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to two equivalent K1+, four Ag1+, and one As3+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three Ag1+ and one As3+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+, two equivalent Ag1+, and one As3+ atom. In the fourth S2- site, S2- is bonded to two equivalent K1+, two equivalent Ag1+, and one As3+ atom to form distorted corner-sharing SK2Ag2As square pyramids. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+, one Ag1+, and two As3+ atoms. In the sixth S2- site, S2- is bonded to one K1+, three Ag1+, and one As3+ atom to form distorted SKAg3As trigonal bipyramids that share corners with two equivalent SK2Ag2As square pyramids and a cornercorner with one SKAg3As trigonal bipyramid.