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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CsBeF3 by Materials Project

CsBeF3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Cs–F bond distances ranging from 3.02–3.49 Å. Be2+ is bonded to four F1- atoms to form corner-sharing BeF4 tetrahedra. There are a spread of Be–F bond distances ranging from 1.53–1.62 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Cs1+ and two equivalent Be2+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to three equivalent Cs1+ and one Be2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsBe2F5 by Materials Project

CsBe2F5 crystallizes in the cubic P4_132 space group. The structure is three-dimensional. Cs1+ is bonded to twelve F1- atoms to form CsF12 cuboctahedra that share corners with twelve equivalent BeF4 tetrahedra, faces with six equivalent CsF12 cuboctahedra, and faces with two equivalent BeF4 tetrahedra. There are six shorter (3.29 Å) and six longer (3.49 Å) Cs–F bond lengths. Be2+ is bonded to four F1- atoms to form BeF4 tetrahedra that share corners with six equivalent CsF12 cuboctahedra, corners with three equivalent BeF4 tetrahedra, and a faceface with one CsF12 cuboctahedra. There is one shorter (1.50 Å) and three longer (1.59 Å) Be–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to three equivalent Cs1+ and one Be2+ atom. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to two equivalent Cs1+ and two equivalent Be2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2BeF4 by Materials Project

Cs2BeF4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Cs–F bond distances ranging from 3.01–3.34 Å. In the second Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Cs–F bond distances ranging from 3.16–3.61 Å. Be2+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of Be–F bond distances ranging from 1.57–1.59 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to five Cs1+ and one Be2+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to five Cs1+ and one Be2+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to five Cs1+ and one Be2+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to five Cs1+ and one Be2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsBeF3 by Materials Project

CsBeF3 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 BeF6 octahedra. All Cs–F bond lengths are 2.85 Å. Be2+ is bonded to six equivalent F1- atoms to form BeF6 octahedra that share corners with six equivalent BeF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Be–F bond lengths are 2.02 Å. F1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Be2+ atoms.

36 MATERIALS SCIENCE↗