Materials Data on Bi4(SeS)3 by Materials Project
Bi4(SeS)3 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to three Se2- and four S2- atoms. There are one shorter (2.75 Å) and two longer (3.11 Å) Bi–Se bond lengths. There are two shorter (2.77 Å) and two longer (3.52 Å) Bi–S bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five Se2- and two equivalent S2- atoms. There are a spread of Bi–Se bond distances ranging from 2.75–3.10 Å. Both Bi–S bond lengths are 3.48 Å. In the third Bi3+ site, Bi3+ is bonded to two equivalent Se2- and four S2- atoms to form distorted edge-sharing BiSe2S4 octahedra. Both Bi–Se bond lengths are 3.14 Å. There are a spread of Bi–S bond distances ranging from 2.71–3.02 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to four Se2- and three S2- atoms. There are a spread of Bi–Se bond distances ranging from 2.88–3.53 Å. There are two shorter (2.71 Å) and one longer (2.99 Å) Bi–S bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the second Se2- site, Se2- is bonded to five Bi3+ atoms to form distorted edge-sharing SeBi5 square pyramids. In the third Se2- site, Se2- is bonded to five Bi3+ atoms to form distorted edge-sharing SeBi5 square pyramids. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to five Bi3+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to five Bi3+ atoms. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms.