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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on MgHg3 by Materials Project

MgHg3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mg is bonded to twelve Hg atoms to form a mixture of edge, face, and corner-sharing MgHg12 cuboctahedra. There are four shorter (3.13 Å) and eight longer (3.31 Å) Mg–Hg bond lengths. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded in a square co-planar geometry to four equivalent Mg and eight equivalent Hg atoms. All Hg–Hg bond lengths are 3.31 Å. In the second Hg site, Hg is bonded in a 12-coordinate geometry to four equivalent Mg and eight Hg atoms. All Hg–Hg bond lengths are 3.13 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgHg3 by Materials Project

MgHg3 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Mg is bonded in a 10-coordinate geometry to ten Hg atoms. There are a spread of Mg–Hg bond distances ranging from 3.14–3.25 Å. There are three inequivalent Hg sites. In the first Hg site, Hg is bonded in a 10-coordinate geometry to four equivalent Mg and six Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.10–3.27 Å. In the second Hg site, Hg is bonded in a 2-coordinate geometry to two equivalent Mg and four equivalent Hg atoms. In the third Hg site, Hg is bonded in a 4-coordinate geometry to four equivalent Mg and two equivalent Hg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgHg3 by Materials Project

MgHg3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg is bonded to twelve equivalent Hg atoms to form a mixture of corner and face-sharing MgHg12 cuboctahedra. All Mg–Hg bond lengths are 3.25 Å. Hg is bonded in a distorted square co-planar geometry to four equivalent Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgHg3 by Materials Project

MgHg3 is Sodium arsenide structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded to eleven Hg atoms to form a mixture of distorted edge and face-sharing MgHg11 trigonal bipyramids. There are a spread of Mg–Hg bond distances ranging from 2.93–3.34 Å. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded in a distorted single-bond geometry to four equivalent Mg atoms. In the second Hg site, Hg is bonded in a trigonal planar geometry to three equivalent Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgHg3(Cl4O3)2 by Materials Project

MgHg2(OCl)6HgCl2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one mercuric chloride molecule and one MgHg2(OCl)6 cluster. In the MgHg2(OCl)6 cluster, Mg is bonded in a distorted octahedral geometry to four O and two equivalent Cl atoms. There are two shorter (1.94 Å) and two longer (2.28 Å) Mg–O bond lengths. Both Mg–Cl bond lengths are 2.73 Å. Hg is bonded in a linear geometry to two Cl atoms. There are one shorter (2.30 Å) and one longer (2.35 Å) Hg–Cl bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Mg and one O atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.65 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one O atom. In the second Cl site, Cl is bonded in a bent 120 degrees geometry to one Mg and one Hg atom. In the third Cl site, Cl is bonded in a single-bond geometry to one Hg atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgHg3(Cl4O3)2 by Materials Project

Mg(O3Cl)2(HgCl2)3 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of three mercuric chloride molecules and one Mg(O3Cl)2 ribbon oriented in the (1, 0, 0) direction. In the Mg(O3Cl)2 ribbon, Mg is bonded in an octahedral geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.09–2.16 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Mg atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.88 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.63 Å. Cl is bonded in a linear geometry to two O atoms.

36 MATERIALS SCIENCE↗