Materials Data on AgAsS2 by Materials Project

Abstract

AgAsS2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted octahedral geometry to six S2- atoms. There are a spread of Ag–S bond distances ranging from 2.65–3.14 Å. In the second Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ag–S bond distances ranging from 2.60–3.23 Å. In the third Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ag–S bond distances ranging from 2.55–3.40 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ag–S bond distances ranging from 2.55–3.57 Å. There are three inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.28–2.35 Å. In the second As3+ site, As3+ is bonded in a 5-coordinate geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.26–2.40 Å. In the third As3+ site, As3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.28 Å) and two longer (2.33 Å) As–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Ag1+ and one As3+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Ag1+ and two As3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Ag1+ and two As3+ atoms. In the fourth S2- site, S2- is bonded to three Ag1+ and one As3+ atom to form distorted corner-sharing SAg3As tetrahedra. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to four Ag1+ and one As3+ atom. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to three Ag1+ and two As3+ atoms.