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DOE OSTI2020

Materials Data on CoBrO by Materials Project

CoOBr crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of two CoOBr sheets oriented in the (0, 0, 1) direction. there are four inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded in a 6-coordinate geometry to three O2- and three Br1- atoms. There are a spread of Co–O bond distances ranging from 1.90–2.00 Å. There are a spread of Co–Br bond distances ranging from 2.59–2.75 Å. In the second Co3+ site, Co3+ is bonded in a 6-coordinate geometry to three O2- and three Br1- atoms. There are a spread of Co–O bond distances ranging from 1.90–1.99 Å. There are a spread of Co–Br bond distances ranging from 2.60–2.75 Å. In the third Co3+ site, Co3+ is bonded in a 6-coordinate geometry to three O2- and three Br1- atoms. There are a spread of Co–O bond distances ranging from 1.90–1.99 Å. There are a spread of Co–Br bond distances ranging from 2.61–2.77 Å. In the fourth Co3+ site, Co3+ is bonded in a 6-coordinate geometry to three O2- and three Br1- atoms. There are a spread of Co–O bond distances ranging from 1.90–1.99 Å. There are a spread of Co–Br bond distances ranging from 2.61–2.76 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Co3+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Co3+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Co3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Co3+ atoms. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to three Co3+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three Co3+ atoms. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to three Co3+ atoms. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Co3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co(BrO3)2 by Materials Project

CoO4BrO2Br crystallizes in the monoclinic P2_1/m space group. The structure is one-dimensional and consists of two hydrobromic acid molecules; two hydrogen peroxide molecules; and one CoO4Br ribbon oriented in the (0, 1, 0) direction. In the CoO4Br ribbon, Co2+ is bonded in a linear geometry to four O2- atoms. There are two shorter (1.76 Å) and two longer (2.85 Å) Co–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Co2+ and two O2- atoms. There are one shorter (1.24 Å) and one longer (2.96 Å) O–O bond lengths. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Co2+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one O2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one O2- and one Br5+ atom. The O–Br bond length is 1.73 Å. Br5+ is bonded in a single-bond geometry to one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoBrO by Materials Project

CoOBr crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of two CoOBr sheets oriented in the (0, 0, 1) direction. there are four inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded in a 6-coordinate geometry to three O2- and three Br1- atoms. There are a spread of Co–O bond distances ranging from 1.90–1.99 Å. There are a spread of Co–Br bond distances ranging from 2.63–2.74 Å. In the second Co3+ site, Co3+ is bonded in a 6-coordinate geometry to three O2- and three Br1- atoms. There are a spread of Co–O bond distances ranging from 1.90–2.00 Å. There are a spread of Co–Br bond distances ranging from 2.63–2.72 Å. In the third Co3+ site, Co3+ is bonded in a 6-coordinate geometry to three O2- and three Br1- atoms. There are a spread of Co–O bond distances ranging from 1.90–1.99 Å. There are a spread of Co–Br bond distances ranging from 2.63–2.74 Å. In the fourth Co3+ site, Co3+ is bonded in a 6-coordinate geometry to three O2- and three Br1- atoms. There are a spread of Co–O bond distances ranging from 1.90–2.00 Å. There are a spread of Co–Br bond distances ranging from 2.63–2.72 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Co3+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Co3+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Co3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Co3+ atoms. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to three Co3+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three Co3+ atoms. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to three Co3+ atoms. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Co3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co(BrO6)2 by Materials Project

CoO6(BrO3)2 is Fluorite structured and crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of four cobalt;hexahydrate molecules and eight hypobromous acid;dihydrate molecules.

36 MATERIALS SCIENCE↗