Materials Data on InBi2S4Br by Materials Project
InBi2S4Br crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with four equivalent BiS5Br2 pentagonal bipyramids, edges with two equivalent InS6 octahedra, and edges with six equivalent BiS5Br2 pentagonal bipyramids. There are two shorter (2.62 Å) and four longer (2.70 Å) In–S bond lengths. Bi3+ is bonded to five S2- and two equivalent Br1- atoms to form distorted BiS5Br2 pentagonal bipyramids that share corners with two equivalent InS6 octahedra, corners with two equivalent BiS5Br2 pentagonal bipyramids, edges with three equivalent InS6 octahedra, edges with three equivalent BiS5Br2 pentagonal bipyramids, and faces with two equivalent BiS5Br2 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 21°. There are three shorter (2.70 Å) and two longer (3.19 Å) Bi–S bond lengths. Both Bi–Br bond lengths are 3.27 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one In3+ and two equivalent Bi3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent In3+ and three equivalent Bi3+ atoms. Br1- is bonded in a 4-coordinate geometry to four equivalent Bi3+ atoms.