Materials Data on Cs3Bi11Se18 by Materials Project

Abstract

Cs3Bi11Se18 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Pnma 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 3.72–4.28 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 3.72–4.25 Å. There are seven inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are a spread of Bi–Se bond distances ranging from 2.80–3.13 Å. In the second Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Bi–Se bond distances ranging from 2.85–3.07 Å. In the third Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of distorted corner and edge-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 6–19°. There are a spread of Bi–Se bond distances ranging from 2.73–3.32 Å. In the fourth Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Bi–Se bond distances ranging from 2.87–3.15 Å. In the fifth Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Bi–Se bond distances ranging from 2.82–3.20 Å. In the sixth Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Bi–Se bond distances ranging from 2.88–3.12 Å. In the seventh Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of distorted corner and edge-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 4–19°. There are a spread of Bi–Se bond distances ranging from 2.70–3.45 Å. There are twelve inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to one Cs1+ and three Bi3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to one Cs1+ and four Bi3+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to two Cs1+ and two Bi3+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Bi3+ atoms. In the fifth Se2- site, Se2- is bonded to two equivalent Cs1+ and three Bi3+ atoms to form distorted edge-sharing SeCs2Bi3 square pyramids. In the sixth Se2- site, Se2- is bonded to two Cs1+ and four Bi3+ atoms to form distorted SeCs2Bi4 octahedra that share edges with three SeCs2Bi4 octahedra and an edgeedge with one SeCs2Bi3 square pyramid. In the seventh Se2- site, Se2- is bonded to six Bi3+ atoms to form edge-sharing SeBi6 octahedra. In the eighth Se2- site, Se2- is bonded to six Bi3+ atoms to form SeBi6 octahedra that share edges with five SeCs2Bi4 octahedra and an edgeedge with one SeCs2Bi3 square pyramid. In the ninth Se2- site, Se2- is bonded in a 2-coordinate geometry to three Cs1+ and two Bi3+ atoms. In the tenth Se2- site, Se2- is bonded in a 2-coordinate geometry to three Cs1+ and two equivalent Bi3+ atoms. In the eleventh Se2- site, Se2- is bonded in a 5-coordinate geometry to one Cs1+ and four Bi3+ atoms. In the twelfth Se2- site, Se2- is bonded in a 6-coordinate geometry to one Cs1+ and five Bi3+ atoms.