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DOE OSTI2020

Materials Data on CsBrO3 by Materials Project

CsO3Br crystallizes in the trigonal R3m space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve equivalent O2- atoms. There are a spread of Cs–O bond distances ranging from 3.31–3.71 Å. O2- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Br5+ atom. The O–Br bond length is 1.69 Å. Br5+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsBrO4 by Materials Project

CsO4Br crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to twelve equivalent O atoms. There are four shorter (3.26 Å) and eight longer (3.46 Å) Cs–O bond lengths. O is bonded in a distorted single-bond geometry to three equivalent Cs and one Br atom. The O–Br bond length is 1.65 Å. Br is bonded in a tetrahedral geometry to four equivalent O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3BrO by Materials Project

Cs3OBr crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cs1+ is bonded in a 2-coordinate geometry to two equivalent O2- and two equivalent Br1- atoms. Both Cs–O bond lengths are 2.84 Å. Both Cs–Br bond lengths are 4.03 Å. O2- is bonded to six equivalent Cs1+ atoms to form face-sharing OCs6 octahedra. Br1- is bonded in a distorted hexagonal planar geometry to six equivalent Cs1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs6Br4O by Materials Project

Cs6OBr4 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Cs1+ is bonded to one O2- and five Br1- atoms to form a mixture of distorted edge, corner, and face-sharing CsBr5O octahedra. The corner-sharing octahedra tilt angles range from 0–62°. The Cs–O bond length is 2.92 Å. There are a spread of Cs–Br bond distances ranging from 3.63–4.03 Å. O2- is bonded in an octahedral geometry to six equivalent Cs1+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 8-coordinate geometry to eight equivalent Cs1+ atoms. In the second Br1- site, Br1- is bonded in a 6-coordinate geometry to six equivalent Cs1+ atoms.

36 MATERIALS SCIENCE↗