Results for “Cs-F-Pr” | Engineering Papers

DOE OSTI2020

Materials Data on Cs2PrF6 by Materials Project

Cs2PrF6 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are three shorter (3.00 Å) and six longer (3.16 Å) Cs–F bond lengths. Pr4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are three shorter (2.39 Å) and six longer (2.50 Å) Pr–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent Cs1+ and two equivalent Pr4+ atoms to form a mixture of distorted edge and corner-sharing FCs2Pr2 tetrahedra. In the second F1- site, F1- is bonded in a 1-coordinate geometry to four equivalent Cs1+ and one Pr4+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Cs3PrF6 by Materials Project

Cs3PrF6 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 PrF6 octahedra. All Cs–F bond lengths are 3.66 Å. In the second Cs1+ site, Cs1+ is bonded to six equivalent F1- atoms to form CsF6 octahedra that share corners with six equivalent PrF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cs–F bond lengths are 2.85 Å. Pr3+ is bonded to six equivalent F1- atoms to form PrF6 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 Pr–F bond lengths are 2.31 Å. F1- is bonded in a distorted linear geometry to five Cs1+ and one Pr3+ atom.

36 MATERIALS SCIENCE↗