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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Hg(ClO3)2 by Materials Project

Hg(O3Cl)2 crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of two Hg(O3Cl)2 ribbons oriented in the (0, 1, 0) direction. Hg is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Hg–O bond distances ranging from 2.25–2.54 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted L-shaped geometry to one Hg and one Cl atom. The O–Cl bond length is 1.50 Å. In the second O site, O is bonded in a water-like geometry to one Hg and one Cl atom. The O–Cl bond length is 1.56 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Hg and one Cl atom. The O–Cl bond length is 1.60 Å. In the fourth O site, O is bonded in a water-like geometry to one Hg and one Cl atom. The O–Cl bond length is 1.50 Å. In the fifth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.49 Å. In the sixth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.48 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a trigonal non-coplanar geometry to three O atoms. In the second Cl site, Cl is bonded in a trigonal non-coplanar geometry to three O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg12SbBr(ClO3)2 by Materials Project

Hg12SbBr(O3Cl)2 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are twelve inequivalent Hg+1.50+ sites. In the first Hg+1.50+ site, Hg+1.50+ is bonded in a 1-coordinate geometry to two equivalent O2- and one Br1- atom. There are one shorter (2.27 Å) and one longer (2.66 Å) Hg–O bond lengths. The Hg–Br bond length is 3.13 Å. In the second Hg+1.50+ site, Hg+1.50+ is bonded in a 1-coordinate geometry to one Hg+1.50+, one O2-, and one Cl1- atom. The Hg–Hg bond length is 2.66 Å. The Hg–O bond length is 2.24 Å. The Hg–Cl bond length is 2.83 Å. In the third Hg+1.50+ site, Hg+1.50+ is bonded in a distorted single-bond geometry to one O2-, one Br1-, and one Cl1- atom. The Hg–O bond length is 2.25 Å. The Hg–Br bond length is 3.13 Å. The Hg–Cl bond length is 3.21 Å. In the fourth Hg+1.50+ site, Hg+1.50+ is bonded in a 1-coordinate geometry to one Hg+1.50+, one O2-, and one Cl1- atom. The Hg–Hg bond length is 2.65 Å. The Hg–O bond length is 2.28 Å. The Hg–Cl bond length is 2.79 Å. In the fifth Hg+1.50+ site, Hg+1.50+ is bonded in a single-bond geometry to one Hg+1.50+ and one O2- atom. The Hg–Hg bond length is 2.68 Å. The Hg–O bond length is 2.26 Å. In the sixth Hg+1.50+ site, Hg+1.50+ is bonded in a 4-coordinate geometry to one Hg+1.50+, two equivalent O2-, and one Br1- atom. There are one shorter (2.29 Å) and one longer (2.64 Å) Hg–O bond lengths. The Hg–Br bond length is 3.34 Å. In the seventh Hg+1.50+ site, Hg+1.50+ is bonded in a 1-coordinate geometry to one Hg+1.50+, one O2-, and one Cl1- atom. The Hg–Hg bond length is 2.68 Å. The Hg–O bond length is 2.28 Å. The Hg–Cl bond length is 2.81 Å. In the eighth Hg+1.50+ site, Hg+1.50+ is bonded in a 1-coordinate geometry to one O2- and one Cl1- atom. The Hg–O bond length is 2.25 Å. The Hg–Cl bond length is 2.84 Å. In the ninth Hg+1.50+ site, Hg+1.50+ is bonded in a single-bond geometry to one O2- atom. The Hg–O bond length is 2.23 Å. In the tenth Hg+1.50+ site, Hg+1.50+ is bonded in a 4-coordinate geometry to one Hg+1.50+, two equivalent O2-, and one Br1- atom. There are one shorter (2.33 Å) and one longer (2.61 Å) Hg–O bond lengths. The Hg–Br bond length is 3.37 Å. In the eleventh Hg+1.50+ site, Hg+1.50+ is bonded in a 1-coordinate geometry to one Hg+1.50+, two equivalent O2-, one Br1-, and one Cl1- atom. There are one shorter (2.25 Å) and one longer (2.74 Å) Hg–O bond lengths. The Hg–Br bond length is 3.39 Å. The Hg–Cl bond length is 3.32 Å. In the twelfth Hg+1.50+ site, Hg+1.50+ is bonded in a 1-coordinate geometry to one Hg+1.50+, two equivalent O2-, one Br1-, and one Cl1- atom. There are one shorter (2.30 Å) and one longer (2.70 Å) Hg–O bond lengths. The Hg–Br bond length is 3.07 Å. The Hg–Cl bond length is 3.50 Å. There are three inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.04 Å) and three longer (2.07 Å) Sb–O bond lengths. In the second Sb3- site, Sb3- is bonded in an octahedral geometry to six O2- atoms. All Sb–O bond lengths are 2.05 Å. In the third Sb3- site, Sb3- is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.04 Å) and three longer (2.07 Å) Sb–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Hg+1.50+ and one Sb3- atom to form distorted edge-sharing OHg3Sb tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Hg+1.50+ and one Sb3- atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Hg+1.50+ and one Sb3- atom. In the fourth O2- site, O2- is bonded to three Hg+1.50+ and one Sb3- atom to form distorted edge-sharing OHg3Sb tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Hg+1.50+ and one Sb3- atom. In the sixth O2- site, O2- is bonded to three Hg+1.50+ and one Sb3- atom to form distorted edge-sharing OHg3Sb tetrahedra. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to six Hg+1.50+ atoms. In the second Br1- site, Br1- is bonded in a 6-coordinate geometry to six Hg+1.50+ atoms. In the third Br1- site, Br1- is bonded in a 6-coordinate geometry to six Hg+1.50+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to three Hg+1.50+ atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Hg+1.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgN4(ClO3)2 by Materials Project

HgCl2N2(NO3)2 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight ammonia molecules, four mercuric chloride molecules, and eight nitric acid molecules.

36 MATERIALS SCIENCE↗