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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Hg3(ClO)2 by Materials Project

Hg3O2Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to three equivalent O2- and three equivalent Cl1- atoms. There are a spread of Hg–O bond distances ranging from 2.25–2.42 Å. There are a spread of Hg–Cl bond distances ranging from 2.71–3.26 Å. In the second Hg2+ site, Hg2+ is bonded in a distorted linear geometry to two equivalent O2- and four equivalent Cl1- atoms. Both Hg–O bond lengths are 2.11 Å. There are two shorter (3.07 Å) and two longer (3.08 Å) Hg–Cl bond lengths. O2- is bonded to four Hg2+ atoms to form a mixture of edge and corner-sharing OHg4 tetrahedra. Cl1- is bonded in a 5-coordinate geometry to five Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg3Cl4O by Materials Project

Hg3OCl4 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Hg2+ is bonded in a 2-coordinate geometry to one O2- and three Cl1- atoms. The Hg–O bond length is 2.10 Å. There are a spread of Hg–Cl bond distances ranging from 2.34–3.15 Å. O2- is bonded in a trigonal planar geometry to three equivalent Hg2+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hg2+ atom. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six equivalent Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg5(ClO2)2 by Materials Project

Hg5(O2Cl)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 Cl1- atoms. Both Hg–O bond lengths are 2.11 Å. There are a spread of Hg–Cl bond distances ranging from 2.98–3.23 Å. In the second Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to four equivalent O2- and two equivalent Cl1- atoms. There are two shorter (2.08 Å) and two longer (2.79 Å) Hg–O bond lengths. Both Hg–Cl bond lengths are 3.38 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 2.32 Å. O2- is bonded to four Hg2+ atoms to form a mixture of distorted edge and corner-sharing OHg4 tetrahedra. Cl1- is bonded in a 6-coordinate geometry to six Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg2ClO by Materials Project

Hg2OCl crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Hg+1.50+ sites. In the first Hg+1.50+ site, Hg+1.50+ is bonded in a 3-coordinate geometry to two equivalent O2- and two equivalent Cl1- atoms. There are one shorter (2.30 Å) and one longer (2.56 Å) Hg–O bond lengths. There are one shorter (2.61 Å) and one longer (3.31 Å) Hg–Cl bond lengths. In the second Hg+1.50+ site, Hg+1.50+ is bonded in a 2-coordinate geometry to two equivalent O2- and two equivalent Cl1- atoms. Both Hg–O bond lengths are 2.32 Å. Both Hg–Cl bond lengths are 2.89 Å. In the third Hg+1.50+ site, Hg+1.50+ is bonded in a distorted linear geometry to two equivalent O2- and four equivalent Cl1- atoms. Both Hg–O bond lengths are 2.07 Å. There are two shorter (3.25 Å) and two longer (3.40 Å) Hg–Cl bond lengths. O2- is bonded to four Hg+1.50+ atoms to form a mixture of distorted edge and corner-sharing OHg4 tetrahedra. Cl1- is bonded in a 2-coordinate geometry to five Hg+1.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgClO3 by Materials Project

HgO3Cl crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight HgO3Cl clusters. Hg is bonded in a distorted single-bond geometry to one O atom. The Hg–O bond length is 2.25 Å. There are three inequivalent O sites. In the first 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 second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.48 Å. In the third O site, O is bonded in a water-like geometry to one Hg and one Cl atom. The O–Cl bond length is 1.59 Å. Cl is bonded in a trigonal non-coplanar geometry to three O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgClO4 by Materials Project

HgOClO3 crystallizes in the orthorhombic Pbcm space group. The structure is one-dimensional and consists of four ClO3 clusters and two HgO ribbons oriented in the (0, 1, 0) direction. In each ClO3 cluster, there are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.50 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.48 Å. Cl is bonded in a trigonal non-coplanar geometry to three O atoms. In each HgO ribbon, Hg is bonded in a linear geometry to two equivalent O atoms. Both Hg–O bond lengths are 2.02 Å. O is bonded in a bent 120 degrees geometry to two equivalent Hg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg2ClO by Materials Project

Hg2OCl crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two Hg2OCl ribbons oriented in the (1, 0, 1) direction. there are three inequivalent Hg+1.50+ sites. In the first Hg+1.50+ site, Hg+1.50+ is bonded in a linear geometry to two equivalent O2- atoms. Both Hg–O bond lengths are 2.04 Å. In the second Hg+1.50+ site, Hg+1.50+ is bonded in a distorted linear geometry to two equivalent O2- and two equivalent Cl1- atoms. Both Hg–O bond lengths are 2.05 Å. Both Hg–Cl bond lengths are 3.01 Å. In the third Hg+1.50+ site, Hg+1.50+ is bonded in a distorted L-shaped geometry to one O2- and one Cl1- atom. The Hg–O bond length is 2.53 Å. The Hg–Cl bond length is 2.47 Å. O2- is bonded in a distorted trigonal non-coplanar geometry to three Hg+1.50+ atoms. Cl1- is bonded in a 1-coordinate geometry to two Hg+1.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgClO6 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg5(ClO)4 by Materials Project

Hg5(OCl)4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Hg5(OCl)4 sheet oriented in the (1, 0, 1) direction. there are three inequivalent Hg sites. In the first Hg site, Hg is bonded in a 2-coordinate geometry to two O and three Cl atoms. There are one shorter (2.12 Å) and one longer (2.17 Å) Hg–O bond lengths. There are a spread of Hg–Cl bond distances ranging from 2.80–3.02 Å. In the second Hg site, Hg is bonded in a linear geometry to two O and one Cl atom. There are one shorter (2.04 Å) and one longer (2.08 Å) Hg–O bond lengths. The Hg–Cl bond length is 3.07 Å. In the third Hg site, Hg is bonded in a linear geometry to two equivalent O atoms. Both Hg–O bond lengths are 2.07 Å. There are two inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three Hg atoms. In the second O site, O is bonded in a bent 120 degrees geometry to two Hg atoms. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a 2-coordinate geometry to three Hg atoms. In the second Cl site, Cl is bonded in a distorted water-like geometry to one Hg and one Cl atom. The Cl–Cl bond length is 2.63 Å.

36 MATERIALS SCIENCE↗