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DOE OSTI2020

Materials Data on WBr4O by Materials Project

WOBr4 crystallizes in the tetragonal I4 space group. The structure is one-dimensional and consists of two WOBr4 ribbons oriented in the (0, 0, 1) direction. W6+ is bonded to two equivalent O2- and four equivalent Br1- atoms to form distorted corner-sharing WBr4O2 octahedra. The corner-sharing octahedral tilt angles are 0°. There is one shorter (1.90 Å) and one longer (1.95 Å) W–O bond length. All W–Br bond lengths are 2.50 Å. O2- is bonded in a linear geometry to two equivalent W6+ atoms. Br1- is bonded in a single-bond geometry to one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on W(BrO)2 by Materials Project

WO2Br2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is two-dimensional and consists of one WO2Br2 sheet oriented in the (0, 0, 1) direction. W6+ is bonded to four O2- and two equivalent Br1- atoms to form distorted corner-sharing WBr2O4 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of W–O bond distances ranging from 1.87–2.00 Å. Both W–Br bond lengths are 2.50 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. Br1- is bonded in a distorted single-bond geometry to one W6+ atom.

36 MATERIALS SCIENCE↗