Materials Data on Hg8Br3O4 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1754533· OSTI ID:1754533

Hg8O4Br3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are eight inequivalent Hg+1.38+ sites. In the first Hg+1.38+ site, Hg+1.38+ is bonded in a distorted single-bond geometry to one O2- and two equivalent Br1- atoms. The Hg–O bond length is 2.20 Å. There are one shorter (3.14 Å) and one longer (3.50 Å) Hg–Br bond lengths. In the second Hg+1.38+ site, Hg+1.38+ is bonded in a distorted L-shaped geometry to two equivalent O2- and one Br1- atom. There are one shorter (2.21 Å) and one longer (2.65 Å) Hg–O bond lengths. The Hg–Br bond length is 3.24 Å. In the third Hg+1.38+ site, Hg+1.38+ is bonded in a distorted single-bond geometry to one O2- and four Br1- atoms. The Hg–O bond length is 2.27 Å. There are a spread of Hg–Br bond distances ranging from 3.16–3.35 Å. In the fourth Hg+1.38+ site, Hg+1.38+ is bonded in a distorted single-bond geometry to one O2- and two Br1- atoms. The Hg–O bond length is 2.19 Å. There are one shorter (3.10 Å) and one longer (3.16 Å) Hg–Br bond lengths. In the fifth Hg+1.38+ site, Hg+1.38+ is bonded in a 2-coordinate geometry to two O2- and three Br1- atoms. There are one shorter (2.27 Å) and one longer (2.59 Å) Hg–O bond lengths. There are a spread of Hg–Br bond distances ranging from 3.44–3.54 Å. In the sixth Hg+1.38+ site, Hg+1.38+ is bonded in a 4-coordinate geometry to four O2- and two Br1- atoms. There are a spread of Hg–O bond distances ranging from 2.15–2.60 Å. There are one shorter (3.33 Å) and one longer (3.36 Å) Hg–Br bond lengths. In the seventh Hg+1.38+ site, Hg+1.38+ is bonded in a linear geometry to two O2- and four Br1- atoms. Both Hg–O bond lengths are 2.08 Å. There are a spread of Hg–Br bond distances ranging from 3.31–3.66 Å. In the eighth Hg+1.38+ site, Hg+1.38+ is bonded in a 5-coordinate geometry to three O2- and two Br1- atoms. There are a spread of Hg–O bond distances ranging from 2.09–2.63 Å. There are one shorter (3.20 Å) and one longer (3.21 Å) Hg–Br bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Hg+1.38+ atoms to form distorted edge-sharing OHg4 tetrahedra. In the second O2- site, O2- is bonded to four Hg+1.38+ atoms to form a mixture of edge and corner-sharing OHg4 tetrahedra. In the third O2- site, O2- is bonded to four Hg+1.38+ atoms to form a mixture of distorted edge and corner-sharing OHg4 tetrahedra. In the fourth O2- site, O2- is bonded to four Hg+1.38+ atoms to form a mixture of distorted edge and corner-sharing OHg4 tetrahedra. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to six Hg+1.38+ atoms. In the second Br1- site, Br1- is bonded in a 7-coordinate geometry to seven Hg+1.38+ atoms. In the third Br1- site, Br1- is bonded in a 7-coordinate geometry to seven Hg+1.38+ atoms.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1754533
• Report Number(s): mp-1205446
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Br-Hg-O
Hg8Br3O4
crystal structure