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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CsCaBr3 by Materials Project

CsCaBr3 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 CaBr6 octahedra. All Cs–Br bond lengths are 4.08 Å. Ca2+ is bonded to six equivalent Br1- atoms to form CaBr6 octahedra that share corners with six equivalent CaBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–Br bond lengths are 2.89 Å. Br1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Ca2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2CaBr4 by Materials Project

Cs2CaBr4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.60–4.07 Å. Ca2+ is bonded to six Br1- atoms to form corner-sharing CaBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.87 Å) and two longer (2.90 Å) Ca–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four equivalent Cs1+ and two equivalent Ca2+ atoms to form a mixture of distorted face, edge, and corner-sharing BrCs4Ca2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the second Br1- site, Br1- is bonded to five equivalent Cs1+ and one Ca2+ atom to form distorted BrCs5Ca octahedra that share corners with seventeen BrCs4Ca2 octahedra, edges with eight equivalent BrCs5Ca octahedra, and faces with four equivalent BrCs4Ca2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°.

36 MATERIALS SCIENCE↗