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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Hg5(BrO2)2 by Materials Project

Hg5(O2Br)2 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a distorted linear geometry to two equivalent O2- and four equivalent Br1- atoms. Both Hg–O bond lengths are 2.13 Å. There are a spread of Hg–Br bond distances ranging from 3.06–3.25 Å. In the second Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to four equivalent O2- and two equivalent Br1- atoms. There are two shorter (2.09 Å) and two longer (2.82 Å) Hg–O bond lengths. Both Hg–Br bond lengths are 3.39 Å. In the third Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Hg–O bond lengths are 2.34 Å. O2- is bonded to four Hg2+ atoms to form a mixture of distorted edge and corner-sharing OHg4 tetrahedra. Br1- is bonded in a 6-coordinate geometry to six Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgBrO3 by Materials Project

HgO3Br crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight HgO3Br clusters. Hg1+ is bonded in a 1-coordinate geometry to one O2- atom. The Hg–O bond length is 2.21 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Br5+ atom. The O–Br bond length is 1.68 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Br5+ atom. The O–Br bond length is 1.67 Å. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Hg1+ and one Br5+ atom. The O–Br bond length is 1.75 Å. Br5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg8Br3O4 by Materials Project

HgBrHg7(O2Br)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two HgBr ribbons oriented in the (0, 1, 0) direction and two Hg7(O2Br)2 sheets oriented in the (0, 0, 1) direction. In each HgBr ribbon, Hg+1.38+ is bonded in a 2-coordinate geometry to one Hg+1.38+ and two equivalent Br1- atoms. The Hg–Hg bond length is 2.64 Å. There are one shorter (2.58 Å) and one longer (3.01 Å) Hg–Br bond lengths. Br1- is bonded in an L-shaped geometry to two equivalent Hg+1.38+ atoms. In each Hg7(O2Br)2 sheet, there are seven inequivalent Hg+1.38+ sites. In the first Hg+1.38+ site, Hg+1.38+ is bonded in a distorted see-saw-like geometry to two O2- and two Br1- atoms. There are one shorter (2.18 Å) and one longer (2.39 Å) Hg–O bond lengths. There are one shorter (2.66 Å) and one longer (2.90 Å) Hg–Br bond lengths. In the second Hg+1.38+ site, Hg+1.38+ is bonded in a 4-coordinate geometry to three O2- and one Br1- atom. There are a spread of Hg–O bond distances ranging from 2.18–2.52 Å. The Hg–Br bond length is 2.88 Å. In the third Hg+1.38+ site, Hg+1.38+ is bonded in an L-shaped geometry to two O2- atoms. There are one shorter (2.39 Å) and one longer (2.41 Å) Hg–O bond lengths. In the fourth Hg+1.38+ site, Hg+1.38+ is bonded in a 1-coordinate geometry to three O2- and one Br1- atom. There are a spread of Hg–O bond distances ranging from 2.54–2.92 Å. The Hg–Br bond length is 3.48 Å. In the fifth Hg+1.38+ site, Hg+1.38+ is bonded in a distorted linear geometry to two O2- and one Br1- atom. There are one shorter (2.03 Å) and one longer (2.08 Å) Hg–O bond lengths. The Hg–Br bond length is 3.13 Å. In the sixth Hg+1.38+ site, Hg+1.38+ is bonded in a distorted single-bond geometry to one O2- and three Br1- atoms. The Hg–O bond length is 2.20 Å. There are a spread of Hg–Br bond distances ranging from 3.25–3.33 Å. In the seventh Hg+1.38+ site, Hg+1.38+ is bonded in a trigonal planar geometry to three O2- and one Br1- atom. There are a spread of Hg–O bond distances ranging from 2.22–2.29 Å. The Hg–Br bond length is 3.30 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Hg+1.38+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Hg+1.38+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Hg+1.38+ atoms. In the fourth O2- site, O2- is bonded to four Hg+1.38+ atoms to form distorted corner-sharing OHg4 tetrahedra. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to four Hg+1.38+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to five Hg+1.38+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg8Br3O4 by Materials Project

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 2-coordinate geometry to two O2- and two equivalent Br1- atoms. There are one shorter (2.12 Å) and one longer (2.13 Å) Hg–O bond lengths. There are one shorter (3.18 Å) and one longer (3.38 Å) Hg–Br bond lengths. In the second Hg+1.38+ site, Hg+1.38+ is bonded in a 3-coordinate geometry to one Hg+1.38+, two O2-, and one Br1- atom. The Hg–Hg bond length is 2.75 Å. There are one shorter (2.41 Å) and one longer (2.45 Å) Hg–O bond lengths. The Hg–Br bond length is 2.83 Å. In the third Hg+1.38+ site, Hg+1.38+ is bonded in a distorted L-shaped geometry to one Hg+1.38+ and one Br1- atom. The Hg–Hg bond length is 3.12 Å. The Hg–Br bond length is 3.83 Å. In the fourth Hg+1.38+ site, Hg+1.38+ is bonded in a distorted trigonal planar geometry to one O2- and two Br1- atoms. The Hg–O bond length is 3.07 Å. There are one shorter (3.17 Å) and one longer (3.42 Å) Hg–Br bond lengths. In the fifth Hg+1.38+ site, Hg+1.38+ is bonded in a distorted bent 120 degrees geometry to one Hg+1.38+, one O2-, and one Br1- atom. The Hg–O bond length is 3.04 Å. The Hg–Br bond length is 2.83 Å. In the sixth Hg+1.38+ site, Hg+1.38+ is bonded in a distorted single-bond geometry to one Hg+1.38+, one O2-, and one Br1- atom. The Hg–O bond length is 2.51 Å. The Hg–Br bond length is 3.52 Å. In the seventh Hg+1.38+ site, Hg+1.38+ is bonded in a 2-coordinate geometry to one Hg+1.38+ and two equivalent Br1- atoms. The Hg–Hg bond length is 2.64 Å. There are one shorter (2.56 Å) and one longer (3.14 Å) Hg–Br bond lengths. In the eighth Hg+1.38+ site, Hg+1.38+ is bonded in a 3-coordinate geometry to three O2- and one Br1- atom. There are two shorter (2.31 Å) and one longer (2.35 Å) Hg–O bond lengths. The Hg–Br bond length is 3.08 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Hg+1.38+ atoms to form corner-sharing OHg4 tetrahedra. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Hg+1.38+ and one Br1- atom. The O–Br bond length is 1.78 Å. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Hg+1.38+ and one O2- atom. The O–O bond length is 1.42 Å. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Hg+1.38+ and one O2- atom. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to three Hg+1.38+ and one O2- atom. In the second Br1- site, Br1- is bonded in a distorted L-shaped geometry to three Hg+1.38+ atoms. In the third Br1- site, Br1- is bonded in a 5-coordinate geometry to five Hg+1.38+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgBrO4 by Materials Project

HgOBrO3 crystallizes in the orthorhombic Pbcm space group. The structure is one-dimensional and consists of four hypobromous acid;dihydrate molecules and two HgO ribbons oriented in the (0, 1, 0) direction. In each HgO ribbon, Hg is bonded in a linear geometry to two equivalent O atoms. Both Hg–O bond lengths are 2.05 Å. O is bonded in a bent 120 degrees geometry to two equivalent Hg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg(BrO4)2 by Materials Project

Hg(O4Br)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of two Hg(O4Br)2 ribbons oriented in the (0, 1, 0) direction. Hg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Hg–O bond distances ranging from 2.06–2.62 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Br atom. The O–Br bond length is 1.68 Å. In the second O site, O is bonded in a single-bond geometry to one Hg atom. In the third O site, O is bonded in a single-bond geometry to one Hg atom. In the fourth O site, O is bonded in a single-bond geometry to one Br atom. The O–Br bond length is 1.66 Å. In the fifth O site, O is bonded in a water-like geometry to one Hg and one Br atom. The O–Br bond length is 1.70 Å. In the sixth O site, O is bonded in a 1-coordinate geometry to two equivalent Hg and one Br atom. The O–Br bond length is 1.73 Å. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Hg and one Br atom. The O–Br bond length is 1.71 Å. In the eighth O site, O is bonded in a single-bond geometry to one Br atom. The O–Br bond length is 1.67 Å. There are two inequivalent Br sites. In the first Br site, Br is bonded in a trigonal non-coplanar geometry to three 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 Hg8Br3O4 by Materials Project

HgHgBrHg4O3BrHg2OBr crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four mercury molecules; four Hg2OBr clusters; two HgBr ribbons oriented in the (0, 1, 0) direction; and two Hg4O3Br sheets oriented in the (0, 0, 1) direction. In each Hg2OBr cluster, there are two inequivalent Hg+1.38+ sites. In the first Hg+1.38+ site, Hg+1.38+ is bonded in a 1-coordinate geometry to one Br1- atom. The Hg–Br bond length is 3.10 Å. In the second Hg+1.38+ site, Hg+1.38+ is bonded in a single-bond geometry to one O2- atom. The Hg–O bond length is 2.29 Å. O2- is bonded in a bent 120 degrees geometry to one Hg+1.38+ and one Br1- atom. The O–Br bond length is 1.79 Å. Br1- is bonded in a distorted L-shaped geometry to one Hg+1.38+ and one O2- atom. In each HgBr ribbon, Hg+1.38+ is bonded in a 2-coordinate geometry to one Hg+1.38+ and two equivalent Br1- atoms. The Hg–Hg bond length is 2.63 Å. There are one shorter (2.55 Å) and one longer (3.14 Å) Hg–Br bond lengths. Br1- is bonded in an L-shaped geometry to two equivalent Hg+1.38+ atoms. In each Hg4O3Br sheet, there are four inequivalent Hg+1.38+ sites. In the first Hg+1.38+ site, Hg+1.38+ is bonded in a distorted linear geometry to two O2- and three equivalent Br1- atoms. Both Hg–O bond lengths are 2.11 Å. There are a spread of Hg–Br bond distances ranging from 3.21–3.27 Å. In the second Hg+1.38+ site, Hg+1.38+ is bonded in a 2-coordinate geometry to two O2- and one Br1- atom. Both Hg–O bond lengths are 2.47 Å. The Hg–Br bond length is 3.02 Å. In the third Hg+1.38+ site, Hg+1.38+ is bonded in a distorted single-bond geometry to one O2- atom. The Hg–O bond length is 2.90 Å. In the fourth Hg+1.38+ site, Hg+1.38+ is bonded to three O2- and one Br1- atom to form distorted corner-sharing HgBrO3 trigonal pyramids. There are a spread of Hg–O bond distances ranging from 2.29–2.34 Å. The Hg–Br bond length is 2.92 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Hg+1.38+ atoms to form corner-sharing OHg4 tetrahedra. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Hg+1.38+ and one O2- atom. The O–O bond length is 1.40 Å. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Hg+1.38+ and one O2- atom. Br1- is bonded in a 5-coordinate geometry to five Hg+1.38+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg8Br3O4 by Materials Project

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.

36 MATERIALS SCIENCE↗