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DOE OSTI2020

Materials Data on Br2O by Materials Project

OBr2 is High Pressure (4-7GPa) Tellurium structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four bromoether molecules. O is bonded in a bent 120 degrees geometry to two Br atoms. There is one shorter (1.87 Å) and one longer (1.98 Å) O–Br bond length. There are two inequivalent Br sites. In the first Br site, Br is bonded in a single-bond geometry to one O atom. In the second Br site, Br is bonded in a single-bond geometry to one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2U(Br2O)2 by Materials Project

Cs2U(OBr2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to two equivalent O2- and eight Br1- atoms. There are one shorter (3.30 Å) and one longer (3.47 Å) Cs–O bond lengths. There are a spread of Cs–Br bond distances ranging from 3.70–4.13 Å. U6+ is bonded in a distorted linear geometry to two equivalent O2- and four Br1- atoms. Both U–O bond lengths are 1.81 Å. There are two shorter (2.83 Å) and two longer (2.84 Å) U–Br bond lengths. O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one U6+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to four equivalent Cs1+ and one U6+ atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to four equivalent Cs1+ and one U6+ atom.

36 MATERIALS SCIENCE↗