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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on HgI by Materials Project

HgI crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Hg1+ is bonded to one Hg1+ and five equivalent I1- atoms to form a mixture of distorted edge and corner-sharing HgHgI5 octahedra. The corner-sharing octahedral tilt angles are 15°. The Hg–Hg bond length is 2.67 Å. There are one shorter (2.77 Å) and four longer (3.70 Å) Hg–I bond lengths. I1- is bonded in a 1-coordinate geometry to five equivalent Hg1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgI2 by Materials Project

HgI2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is two-dimensional and consists of two HgI2 sheets oriented in the (0, 0, 1) direction. Hg2+ is bonded to six I1- atoms to form distorted edge-sharing HgI6 octahedra. There are a spread of Hg–I bond distances ranging from 2.65–3.77 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted single-bond geometry to three equivalent Hg2+ atoms. In the second I1- site, I1- is bonded in a distorted single-bond geometry to three equivalent Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgI2 by Materials Project

HgI2 crystallizes in the tetragonal P4_2/nmc space group. The structure is two-dimensional and consists of two HgI2 sheets oriented in the (0, 0, 1) direction. Hg2+ is bonded to four equivalent I1- atoms to form corner-sharing HgI4 tetrahedra. All Hg–I bond lengths are 2.87 Å. I1- is bonded in a water-like geometry to two equivalent Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YHg by Materials Project

HgY is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Y is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Y–Hg bond lengths are 3.23 Å. Hg is bonded in a body-centered cubic geometry to eight equivalent Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YHg2 by Materials Project

YHg2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Y is bonded to twelve equivalent Hg atoms to form a mixture of distorted edge and face-sharing YHg12 cuboctahedra. All Y–Hg bond lengths are 3.35 Å. Hg is bonded in a 9-coordinate geometry to six equivalent Y and three equivalent Hg atoms. All Hg–Hg bond lengths are 2.87 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YHg3 by Materials Project

YHg3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Y is bonded to twelve equivalent Hg atoms to form a mixture of corner and face-sharing YHg12 cuboctahedra. There are six shorter (3.17 Å) and six longer (3.33 Å) Y–Hg bond lengths. Hg is bonded in a 4-coordinate geometry to four equivalent Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgI2 by Materials Project

HgI2 crystallizes in the tetragonal I4_1/amd space group. The structure is two-dimensional and consists of four HgI2 sheets oriented in the (0, 0, 1) direction. Hg2+ is bonded to four I1- atoms to form corner-sharing HgI4 tetrahedra. There are a spread of Hg–I bond distances ranging from 2.86–2.89 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a water-like geometry to two equivalent Hg2+ atoms. In the second I1- site, I1- is bonded in a water-like geometry to two equivalent Hg2+ atoms. In the third I1- site, I1- is bonded in a water-like geometry to two equivalent Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgI2 by Materials Project

HgI2 crystallizes in the tetragonal P4_2/nmc space group. The structure is two-dimensional and consists of two HgI2 sheets oriented in the (0, 0, 1) direction. Hg2+ is bonded to four I1- atoms to form corner-sharing HgI4 tetrahedra. There are three shorter (2.87 Å) and one longer (2.88 Å) Hg–I bond lengths. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a water-like geometry to two equivalent Hg2+ atoms. In the second I1- site, I1- is bonded in a water-like geometry to two equivalent Hg2+ atoms. In the third I1- site, I1- is bonded in a water-like geometry to two equivalent Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgI3 by Materials Project

HgI(I)2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two HgI sheets oriented in the (0, 0, 1) direction and two I sheets oriented in the (0, 0, 1) direction. In each HgI sheet, Hg is bonded in a square co-planar geometry to four equivalent I atoms. All Hg–I bond lengths are 3.19 Å. I is bonded in a square co-planar geometry to four equivalent Hg atoms. In each I sheet, I is bonded in a square co-planar geometry to four equivalent I atoms. All I–I bond lengths are 3.19 Å.

36 MATERIALS SCIENCE↗