Materials Data on CsBi3S5 by Materials Project
CsBi3S5 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.46–4.06 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing BiS6 octahedra. The corner-sharing octahedra tilt angles range from 4–55°. There are a spread of Bi–S bond distances ranging from 2.69–3.15 Å. In the second Bi3+ site, Bi3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing BiS6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Bi–S bond distances ranging from 2.64–3.18 Å. In the third Bi3+ site, Bi3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing BiS6 octahedra. The corner-sharing octahedra tilt angles range from 7–55°. There are a spread of Bi–S bond distances ranging from 2.80–2.89 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Cs1+ and three Bi3+ atoms to form distorted SCs2Bi3 trigonal bipyramids that share corners with three SBi6 octahedra, corners with four equivalent SCsBi3 tetrahedra, edges with five SCs3Bi3 octahedra, and edges with two equivalent SCs2Bi3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 12–22°. In the second S2- site, S2- is bonded to three equivalent Cs1+ and three Bi3+ atoms to form distorted SCs3Bi3 octahedra that share corners with two equivalent SBi6 octahedra, a cornercorner with one SCsBi3 tetrahedra, corners with two equivalent SCs2Bi3 trigonal bipyramids, edges with seven SCs3Bi3 octahedra, edges with two equivalent SCsBi3 tetrahedra, and edges with three equivalent SCs2Bi3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 7°. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Bi3+ atoms. In the fourth S2- site, S2- is bonded to six Bi3+ atoms to form SBi6 octahedra that share corners with two equivalent SCs3Bi3 octahedra, corners with three equivalent SCsBi3 tetrahedra, a cornercorner with one SCs2Bi3 trigonal bipyramid, edges with seven SCs3Bi3 octahedra, an edgeedge with one SCsBi3 tetrahedra, and edges with two equivalent SCs2Bi3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 7°. In the fifth S2- site, S2- is bonded to one Cs1+ and three Bi3+ atoms to form distorted SCsBi3 tetrahedra that share corners with four SCs3Bi3 octahedra, corners with two equivalent SCsBi3 tetrahedra, corners with four equivalent SCs2Bi3 trigonal bipyramids, and edges with three SBi6 octahedra. The corner-sharing octahedra tilt angles range from 7–17°.