Materials Data on InBi2S4Cl by Materials Project

Abstract

InBi2S4Cl crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. In3+ is bonded to six S2- atoms to form edge-sharing InS6 octahedra. There are two shorter (2.62 Å) and four longer (2.69 Å) In–S bond lengths. Bi3+ is bonded in a 8-coordinate geometry to six S2- and two equivalent Cl1- atoms. There are a spread of Bi–S bond distances ranging from 2.70–3.32 Å. Both Bi–Cl bond lengths are 3.16 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one In3+, three equivalent Bi3+, and two equivalent Cl1- atoms. Both S–Cl bond lengths are 3.66 Å. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent In3+, three equivalent Bi3+, and one Cl1- atom. The S–Cl bond length is 3.47 Å. Cl1- is bonded in a 4-coordinate geometry to four equivalent Bi3+ and six S2- atoms.