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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CsBrF by Materials Project

CsBrF crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs is bonded to four equivalent Br and five equivalent F atoms to form distorted CsBr4F5 square pyramids that share corners with four equivalent FCs5Br octahedra, edges with eight equivalent CsBr4F5 square pyramids, and faces with four equivalent CsBr4F5 square pyramids. The corner-sharing octahedral tilt angles are 125°. All Cs–Br bond lengths are 3.81 Å. There are one shorter (2.97 Å) and four longer (3.12 Å) Cs–F bond lengths. Br is bonded in a 1-coordinate geometry to four equivalent Cs, one Br, and one F atom. The Br–Br bond length is 2.41 Å. The Br–F bond length is 2.49 Å. F is bonded to five equivalent Cs and one Br atom to form FCs5Br octahedra that share corners with four equivalent FCs5Br octahedra, corners with four equivalent CsBr4F5 square pyramids, and edges with eight equivalent FCs5Br octahedra. The corner-sharing octahedral tilt angles are 10°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsBr2F by Materials Project

CsBr2F crystallizes in the tetragonal P4/mmm space group. The structure is two-dimensional and consists of one CsBr2F sheet oriented in the (0, 0, 1) direction. Cs is bonded in a square co-planar geometry to four equivalent F atoms. All Cs–F bond lengths are 3.11 Å. Br is bonded in a 1-coordinate geometry to one F atom. The Br–F bond length is 2.49 Å. F is bonded to four equivalent Cs and two equivalent Br atoms to form a mixture of corner and edge-sharing FCs4Br2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsBrF6 by Materials Project

CsBrF6 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 BrF6 octahedra, edges with six equivalent CsF12 cuboctahedra, and faces with two equivalent BrF6 octahedra. The corner-sharing octahedral tilt angles are 38°. There are six shorter (3.20 Å) and six longer (3.36 Å) Cs–F bond lengths. Br5+ is bonded to six equivalent F1- atoms to form BrF6 octahedra that share corners with six equivalent CsF12 cuboctahedra and faces with two equivalent CsF12 cuboctahedra. All Br–F bond lengths are 1.90 Å. F1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Br5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsBrF4 by Materials Project

CsBrF4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to twelve F atoms. There are a spread of Cs–F bond distances ranging from 3.01–3.58 Å. There are two inequivalent Br sites. In the first Br site, Br is bonded in a square co-planar geometry to four equivalent F atoms. All Br–F bond lengths are 1.94 Å. In the second Br site, Br is bonded in a square co-planar geometry to four F atoms. There is two shorter (1.93 Å) and two longer (1.94 Å) Br–F bond length. There are three inequivalent F sites. In the first F site, F is bonded in a distorted trigonal planar geometry to two equivalent Cs and one Br atom. In the second F site, F is bonded in a 2-coordinate geometry to three equivalent Cs and one Br atom. In the third F site, F is bonded in a distorted single-bond geometry to four equivalent Cs and one Br atom.

36 MATERIALS SCIENCE↗