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DOE OSTI2020

Materials Data on Mg(BrO3)2 by Materials Project

Mg(O3Br)2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Mg(O3Br)2 sheet oriented in the (0, 0, 1) direction. Mg2+ is bonded in an octahedral geometry to six O2- atoms. All Mg–O bond lengths are 2.14 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one Br5+ atom. The O–Br bond length is 1.69 Å. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one Br5+ atom. The O–Br bond length is 1.69 Å. Br5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Mg(BrO)2 by Materials Project

Mg(OBr)2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two Mg(OBr)2 ribbons oriented in the (0, 0, 1) direction. Mg is bonded to two equivalent O and four equivalent Br atoms to form distorted edge-sharing MgBr4O2 octahedra. Both Mg–O bond lengths are 2.01 Å. There are two shorter (2.65 Å) and two longer (2.66 Å) Mg–Br bond lengths. O is bonded in a single-bond geometry to one Mg atom. Br is bonded in an L-shaped geometry to two equivalent Mg atoms.

36 MATERIALS SCIENCE↗