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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cs2SbBr6 by Materials Project

(Cs)2SbBr6 is Fluorite structured and crystallizes in the tetragonal I4/mmm space group. The structure is zero-dimensional and consists of four cesium molecules and two SbBr6 clusters. In each SbBr6 cluster, Sb2- is bonded in an octahedral geometry to six Br atoms. There are four shorter (2.71 Å) and two longer (2.72 Å) Sb–Br bond lengths. There are four inequivalent Br sites. In the first Br site, Br is bonded in a single-bond geometry to one Sb2- atom. In the second Br site, Br is bonded in a single-bond geometry to one Sb2- atom. In the third Br site, Br is bonded in a single-bond geometry to one Sb2- atom. In the fourth Br site, Br is bonded in a single-bond geometry to one Sb2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Sb2Br9 by Materials Project

Cs3Sb2Br9 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve CsBr12 cuboctahedra, faces with six CsBr12 cuboctahedra, and faces with five equivalent SbBr6 octahedra. There are three shorter (3.97 Å) and nine longer (4.07 Å) Cs–Br bond lengths. In the second Cs1+ site, Cs1+ is bonded to twelve Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with six equivalent SbBr6 octahedra. There are six shorter (4.07 Å) and six longer (4.13 Å) Cs–Br bond lengths. Sb3+ is bonded to six Br1- atoms to form SbBr6 octahedra that share corners with three equivalent SbBr6 octahedra and faces with eight CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.69 Å) and three longer (2.99 Å) Sb–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to four Cs1+ and one Sb3+ atom. In the second Br1- site, Br1- is bonded to four Cs1+ and two equivalent Sb3+ atoms to form a mixture of distorted face and corner-sharing BrCs4Sb2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗