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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CsHgBr3 by Materials Project

CsHgBr3 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 HgBr6 octahedra. All Cs–Br bond lengths are 4.03 Å. Hg2+ is bonded to six equivalent Br1- atoms to form HgBr6 octahedra that share corners with six equivalent HgBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–Br bond lengths are 2.85 Å. Br1- is bonded to four equivalent Cs1+ and two equivalent Hg2+ atoms to form a mixture of distorted edge, face, and corner-sharing BrCs4Hg2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsHgBr3 by Materials Project

CsHgBr3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.78–4.24 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.92–4.15 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to six Br1- atoms. There are a spread of Hg–Br bond distances ranging from 2.54–3.56 Å. In the second Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to four Br1- atoms. There are a spread of Hg–Br bond distances ranging from 2.54–2.88 Å. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to three Cs1+ and one Hg2+ atom. In the second Br1- site, Br1- is bonded to four Cs1+ and two equivalent Hg2+ atoms to form distorted corner-sharing BrCs4Hg2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third Br1- site, Br1- is bonded in a 5-coordinate geometry to three Cs1+ and two Hg2+ atoms. In the fourth Br1- site, Br1- is bonded in a 1-coordinate geometry to two Cs1+ and one Hg2+ atom. In the fifth Br1- site, Br1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and two Hg2+ atoms.

36 MATERIALS SCIENCE↗