Materials Data on Cs3Bi2Cl9 by Materials Project

Abstract

Cs3Bi2Cl9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form distorted CsCl12 cuboctahedra that share corners with nine CsCl12 cuboctahedra, a cornercorner with one BiCl6 octahedra, faces with seven CsCl12 cuboctahedra, and faces with six BiCl6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Cs–Cl bond distances ranging from 3.72–4.20 Å. In the second Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve CsCl12 cuboctahedra, faces with six CsCl12 cuboctahedra, and faces with five BiCl6 octahedra. There are a spread of Cs–Cl bond distances ranging from 3.79–3.99 Å. In the third Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with nine CsCl12 cuboctahedra, corners with two equivalent BiCl6 octahedra, faces with seven CsCl12 cuboctahedra, and faces with four BiCl6 octahedra. The corner-sharing octahedral tilt angles are 28°. There are a spread of Cs–Cl bond distances ranging from 3.79–4.10 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six Cl1- atoms to form BiCl6 octahedra that share corners with three equivalent BiCl6 octahedra and faces with eight CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Bi–Cl bond distances ranging from 2.59–2.90 Å. In the second Bi3+ site, Bi3+ is bonded to six Cl1- atoms to form BiCl6 octahedra that share corners with three CsCl12 cuboctahedra, corners with three equivalent BiCl6 octahedra, and faces with seven CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Bi–Cl bond distances ranging from 2.62–2.89 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Bi3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Bi3+ atom. In the third Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Cs1+ and two Bi3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Cs1+ and two Bi3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Bi3+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Bi3+ atom.