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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CsPbF3 by Materials Project

PbCsF3 is Orthorhombic Perovskite-like structured and crystallizes in the trigonal R3c space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine equivalent F1- atoms. There are a spread of Cs–F bond distances ranging from 3.12–3.65 Å. Pb2+ is bonded to six equivalent F1- atoms to form corner-sharing PbF6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are three shorter (2.41 Å) and three longer (2.54 Å) Pb–F bond lengths. F1- is bonded in a 5-coordinate geometry to three equivalent Cs1+ and two equivalent Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsPbF3 by Materials Project

PbCsF3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. 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, and faces with eight equivalent PbF6 octahedra. All Cs–F bond lengths are 3.47 Å. Pb2+ is bonded to six equivalent F1- atoms to form PbF6 octahedra that share corners with six equivalent PbF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pb–F bond lengths are 2.45 Å. F1- is bonded to four equivalent Cs1+ and two equivalent Pb2+ atoms to form a mixture of distorted edge, face, and corner-sharing FCs4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗