Materials Data on Sb2AsS2 by Materials Project

Sb2AsS2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Sb2AsS2 sheet oriented in the (2, 0, -1) direction. there are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to two equivalent As2- and one S2- atom. Both Sb–As bond lengths are 2.73 Å. The Sb–S bond length is 2.52 Å. In the second Sb3+ site, Sb3+ is bonded to five S2- atoms to form edge-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.46–2.84 Å. As2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Sb3+ and one As2- atom. The As–As bond length is 2.47 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Sb3+ atoms. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Sb3+ atoms.