Materials Data on Sb3AsS6 by Materials Project

Abstract

Sb3AsS6 is Stibnite-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is two-dimensional and consists of two Sb3AsS6 sheets oriented in the (0, 0, 1) direction. there are three inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Sb–S bond distances ranging from 2.53–3.22 Å. In the second Sb3+ site, Sb3+ is bonded to five S2- atoms to form SbS5 square pyramids that share edges with two equivalent AsS5 square pyramids and edges with four SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.48–2.80 Å. In the third Sb3+ site, Sb3+ is bonded to five S2- atoms to form SbS5 square pyramids that share corners with two equivalent AsS5 square pyramids, an edgeedge with one AsS5 square pyramid, and edges with four SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.48–2.87 Å. As3+ is bonded to five S2- atoms to form distorted AsS5 square pyramids that share corners with two equivalent SbS5 square pyramids, edges with two equivalent AsS5 square pyramids, and edges with three SbS5 square pyramids. There are a spread of As–S bond distances ranging from 2.30–3.03 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Sb3+ atoms. In the second S2- site, S2- is bonded to three Sb3+ and two equivalent As3+ atoms to form distorted edge-sharing SSb3As2 square pyramids. In the third S2- site, S2- is bonded in a 2-coordinate geometry to one Sb3+ and two equivalent As3+ atoms. In the fourth S2- site, S2- is bonded in a water-like geometry to two equivalent Sb3+ atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Sb3+ and one As3+ atom. In the sixth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Sb3+ atoms.