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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CsSn2Br5 by Materials Project

CsSn2Br5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are eight shorter (3.82 Å) and two longer (4.03 Å) Cs–Br bond lengths. Sn2+ is bonded in a distorted rectangular see-saw-like geometry to four Br1- atoms. There are two shorter (2.76 Å) and two longer (3.15 Å) Sn–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to two equivalent Cs1+ and four equivalent Sn2+ atoms to form distorted corner-sharing BrCs2Sn4 octahedra. The corner-sharing octahedra tilt angles range from 0–29°. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and one Sn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsSnBr3 by Materials Project

CsSnBr3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with eight equivalent SnBr6 octahedra. All Cs–Br bond lengths are 4.16 Å. Sn2+ is bonded to six equivalent Br1- atoms to form SnBr6 octahedra that share corners with six equivalent SnBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sn–Br bond lengths are 2.94 Å. Br1- is bonded to four equivalent Cs1+ and two equivalent Sn2+ atoms to form a mixture of distorted corner, edge, and face-sharing BrCs4Sn2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2SnBr6 by Materials Project

Cs2SnBr6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with four equivalent SnBr6 octahedra. All Cs–Br bond lengths are 3.98 Å. Sn4+ is bonded to six equivalent Br1- atoms to form SnBr6 octahedra that share faces with eight equivalent CsBr12 cuboctahedra. All Sn–Br bond lengths are 2.66 Å. Br1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Sn4+ atom.

36 MATERIALS SCIENCE↗