Materials Data on Cs2CuBrCl3 by Materials Project

Abstract

Cs2CuBrCl3 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a distorted q6 geometry to four equivalent Br1- and five Cl1- atoms. All Cs–Br bond lengths are 3.64 Å. There are four shorter (3.48 Å) and one longer (3.78 Å) Cs–Cl bond lengths. In the second Cs1+ site, Cs1+ is bonded in a distorted q6 geometry to one Br1- and eight Cl1- atoms. The Cs–Br bond length is 3.73 Å. There are four shorter (3.44 Å) and four longer (3.64 Å) Cs–Cl bond lengths. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to one Br1- and five Cl1- atoms to form corner-sharing CuBrCl5 octahedra. The corner-sharing octahedral tilt angles are 2°. The Cu–Br bond length is 2.52 Å. There are one shorter (2.34 Å) and four longer (2.57 Å) Cu–Cl bond lengths. In the second Cu2+ site, Cu2+ is bonded to one Br1- and five Cl1- atoms to form corner-sharing CuBrCl5 octahedra. The corner-sharing octahedral tilt angles are 2°. The Cu–Br bond length is 2.52 Å. There are one shorter (2.34 Å) and four longer (2.57 Å) Cu–Cl bond lengths. Br1- is bonded to five Cs1+ and one Cu2+ atom to form distorted BrCs5Cu octahedra that share corners with four equivalent BrCs5Cu octahedra, corners with twelve equivalent ClCs4Cu2 octahedra, edges with four equivalent BrCs5Cu octahedra, and faces with four equivalent ClCs4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 4–57°. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four Cs1+ and two equivalent Cu2+ atoms to form distorted ClCs4Cu2 octahedra that share corners with two equivalent ClCs4Cu2 octahedra, corners with six equivalent BrCs5Cu octahedra, edges with two equivalent ClCs4Cu2 octahedra, faces with two equivalent BrCs5Cu octahedra, and faces with four equivalent ClCs4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–57°. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to five Cs1+ and one Cu2+ atom.