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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CsBiF6 by Materials Project

CsBiF6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form CsF12 cuboctahedra that share corners with six equivalent BiF6 octahedra, edges with six equivalent CsF12 cuboctahedra, and faces with two equivalent BiF6 octahedra. The corner-sharing octahedral tilt angles are 36°. There are six shorter (3.17 Å) and six longer (3.48 Å) Cs–F bond lengths. Bi5+ is bonded to six equivalent F1- atoms to form BiF6 octahedra that share corners with six equivalent CsF12 cuboctahedra and faces with two equivalent CsF12 cuboctahedra. All Bi–F bond lengths are 2.05 Å. F1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Bi5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3BiF6 by Materials Project

Cs3BiF6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve equivalent F1- atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent CsF6 octahedra, and faces with four equivalent BiF6 octahedra. All Cs–F bond lengths are 3.62 Å. In the second Cs1+ site, Cs1+ is bonded to six equivalent F1- atoms to form CsF6 octahedra that share corners with six equivalent BiF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cs–F bond lengths are 2.83 Å. Bi3+ is bonded to six equivalent F1- atoms to form BiF6 octahedra that share corners with six equivalent CsF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–F bond lengths are 2.28 Å. F1- is bonded in a distorted linear geometry to five Cs1+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗