DOI: 10.17188/1283593
title: Materials Data on Cs2Bi8Se13 by Materials Project

description: Cs2Bi8Se13 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.63–4.11 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.68–3.95 Å. There are eight inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Bi–Se bond distances ranging from 2.92–3.07 Å. In the second Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Bi–Se bond distances ranging from 2.79–3.22 Å. In the third Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 5–14°. There are a spread of Bi–Se bond distances ranging from 2.80–3.27 Å. In the fourth Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Bi–Se bond distances ranging from 2.79–3.13 Å. In the fifth Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Bi–Se bond distances ranging from 2.84–3.19 Å. In the sixth Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Bi–Se bond distances ranging from 2.79–3.29 Å. In the seventh Bi3+ site, Bi3+ is bonded to five Se2- atoms to form BiSe5 square pyramids that share corners with two equivalent BiSe6 octahedra and edges with four equivalent BiSe5 square pyramids. The corner-sharing octahedral tilt angles are 67°. There are a spread of Bi–Se bond distances ranging from 2.73–2.99 Å. In the eighth Bi3+ site, Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share corners with three BiSe6 octahedra, corners with two equivalent BiSe5 square pyramids, and edges with five BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 10–14°. There are a spread of Bi–Se bond distances ranging from 2.75–3.29 Å. There are thirteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Cs1+ and four Bi3+ atoms to form distorted SeCsBi4 trigonal bipyramids that share corners with five SeCs2Bi4 octahedra, corners with two equivalent SeCsBi4 trigonal bipyramids, edges with three SeBi6 octahedra, and edges with two equivalent SeBi5 square pyramids. The corner-sharing octahedra tilt angles range from 7–31°. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the third Se2- site, Se2- is bonded to two equivalent Cs1+ and three equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing SeCs2Bi3 trigonal bipyramids. In the fourth Se2- site, Se2- is bonded to two equivalent Cs1+ and four Bi3+ atoms to form distorted SeCs2Bi4 octahedra that share corners with two equivalent SeBi6 octahedra, corners with four SeCsBi4 trigonal bipyramids, and edges with seven SeBi6 octahedra. The corner-sharing octahedral tilt angles are 3°. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Cs1+ and two equivalent Bi3+ atoms. In the sixth Se2- site, Se2- is bonded to six Bi3+ atoms to form SeBi6 octahedra that share a cornercorner with one SeBi6 octahedra, corners with two equivalent SeCsBi4 trigonal bipyramids, edges with six SeBi6 octahedra, edges with two equivalent SeBi5 square pyramids, and edges with three SeCsBi4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 9°. In the seventh Se2- site, Se2- is bonded in a 5-coordinate geometry to three Cs1+ and two equivalent Bi3+ atoms. In the eighth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Bi3+ atoms. In the ninth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Cs1+ and three equivalent Bi3+ atoms. In the tenth Se2- site, Se2- is bonded to six Bi3+ atoms to form SeBi6 octahedra that share corners with three SeBi6 octahedra, a cornercorner with one SeBi5 square pyramid, edges with nine SeBi6 octahedra, and edges with two equivalent SeCsBi4 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 3–9°. In the eleventh Se2- site, Se2- is bonded to five Bi3+ atoms to form SeBi5 square pyramids that share a cornercorner with one SeBi6 octahedra, corners with two equivalent SeCsBi4 trigonal bipyramids, edges with two equivalent SeBi6 octahedra, edges with two equivalent SeBi5 square pyramids, and edges with three SeCsBi4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 5°. In the twelfth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Cs1+ and two equivalent Bi3+ atoms. In the thirteenth Se2- site, Se2- is bonded to one Cs1+ and four Bi3+ atoms to form distorted SeCsBi4 trigonal bipyramids that share a cornercorner with one SeCs2Bi4 octahedra, corners with two equivalent SeBi5 square pyramids, corners with three SeCsBi4 trigonal bipyramids, edges with two equivalent SeBi6 octahedra, an edgeedge with one SeBi5 square pyramid, and edges with two equivalent SeCs2Bi3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 10°.