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DOE OSTI2020

Materials Data on NiBrO by Materials Project

NiOBr crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Ni3+ is bonded in a distorted square co-planar geometry to four equivalent O2- and two equivalent Br1- atoms. All Ni–O bond lengths are 2.01 Å. Both Ni–Br bond lengths are 3.00 Å. O2- is bonded in a square co-planar geometry to four equivalent Ni3+ atoms. Br1- is bonded in a 6-coordinate geometry to two equivalent Ni3+ and four equivalent Br1- atoms. There are two shorter (2.79 Å) and two longer (2.90 Å) Br–Br bond lengths.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ni(BrO6)2 by Materials Project

NiO6(BrO3)2 is Fluorite structured and crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of eight hypobromous acid;dihydrate molecules and four NiO6 clusters. In each NiO6 cluster, Ni is bonded in an octahedral geometry to six equivalent O atoms. All Ni–O bond lengths are 1.82 Å. O is bonded in a single-bond geometry to one Ni atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on NiBrO by Materials Project

NiOBr crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Ni3+ is bonded in a square co-planar geometry to four equivalent O2- and two equivalent Br1- atoms. All Ni–O bond lengths are 1.94 Å. Both Ni–Br bond lengths are 3.33 Å. O2- is bonded in a square co-planar geometry to four equivalent Ni3+ atoms. Br1- is bonded to two equivalent Ni3+ and four equivalent Br1- atoms to form a mixture of distorted edge and corner-sharing BrNi2Br4 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.72 Å) and two longer (2.76 Å) Br–Br bond lengths.

36 MATERIALS SCIENCE↗