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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Br2O3 by Materials Project

O3Br2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four O3Br2 clusters and two O3Br2 ribbons oriented in the (0, 1, 0) direction. In each O3Br2 cluster, there are three inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two Br atoms. There is one shorter (1.89 Å) and one longer (1.90 Å) O–Br bond length. In the second O site, O is bonded in a single-bond geometry to one Br atom. The O–Br bond length is 1.65 Å. In the third O site, O is bonded in a single-bond geometry to one Br atom. The O–Br bond length is 1.65 Å. 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 trigonal non-coplanar geometry to three O atoms. In each O3Br2 ribbon, there are three inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two Br atoms. There are one shorter (1.66 Å) and one longer (2.49 Å) O–Br bond lengths. In the second O site, O is bonded in a single-bond geometry to one Br atom. The O–Br bond length is 1.64 Å. In the third O site, O is bonded in a bent 120 degrees geometry to two Br atoms. There is one shorter (1.85 Å) and one longer (1.94 Å) O–Br bond length. There are two inequivalent Br sites. In the first Br site, Br is bonded in a 2-coordinate geometry to two O atoms. In the second Br site, Br is bonded in a trigonal non-coplanar geometry to three O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnZn(Br2O3)2 by Materials Project

Mn(O3Br)2ZnBr2 crystallizes in the orthorhombic Pbam space group. The structure is one-dimensional and consists of two Mn(O3Br)2 ribbons oriented in the (1, 0, 0) direction and four zinc dibromide molecules. In each Mn(O3Br)2 ribbon, there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in an octahedral geometry to six O2- atoms. There is two shorter (1.70 Å) and four longer (2.12 Å) Mn–O bond length. In the second Mn2+ site, Mn2+ is bonded in an octahedral geometry to six O2- atoms. There is two shorter (1.68 Å) and four longer (2.12 Å) Mn–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mn2+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one Br2+ atom. The O–Br bond length is 1.72 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one Mn2+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one Br2+ atom. The O–Br bond length is 1.72 Å. Br2+ is bonded in a water-like geometry to two O2- atoms.

36 MATERIALS SCIENCE↗