Materials Data on Sb4(SeS)3 by Materials Project

Sb4(SeS)3 is Stibnite-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is two-dimensional and consists of two Sb4(SeS)3 sheets oriented in the (0, 0, 1) direction. there are four inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to three Se2- and two equivalent S2- atoms to form edge-sharing SbSe3S2 square pyramids. There are one shorter (2.62 Å) and two longer (2.98 Å) Sb–Se bond lengths. Both Sb–S bond lengths are 2.71 Å. In the second Sb3+ site, Sb3+ is bonded to five Se2- atoms to form edge-sharing SbSe5 square pyramids. There are a spread of Sb–Se bond distances ranging from 2.63–2.99 Å. In the third Sb3+ site, Sb3+ is bonded in a 6-coordinate geometry to two equivalent Se2- and four S2- atoms. Both Sb–Se bond lengths are 3.17 Å. There are a spread of Sb–S bond distances ranging from 2.54–3.23 Å. In the fourth Sb3+ site, Sb3+ is bonded in a 6-coordinate geometry to three Se2- and three S2- atoms. There are one shorter (2.69 Å) and two longer (3.28 Å) Sb–Se bond lengths. There are two shorter (2.58 Å) and one longer (3.20 Å) Sb–S bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the second Se2- site, Se2- is bonded to five Sb3+ atoms to form distorted edge-sharing SeSb5 square pyramids. In the third Se2- site, Se2- is bonded to five Sb3+ atoms to form distorted edge-sharing SeSb5 square pyramids. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to three Sb3+ atoms. In the second S2- site, S2- is bonded in a distorted water-like geometry to three Sb3+ atoms. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Sb3+ atoms.