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DOE OSTI2020

Materials Data on LiHg3 by Materials Project

LiHg3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Li–Hg bond lengths are 3.10 Å. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded to four equivalent Li and four equivalent Hg atoms to form a mixture of distorted corner, edge, and face-sharing HgLi4Hg4 tetrahedra. All Hg–Hg bond lengths are 3.10 Å. In the second Hg site, Hg is bonded in a body-centered cubic geometry to eight equivalent Hg atoms.

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Materials Data on Hg3Rh by Materials Project

RhHg3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Rh is bonded to twelve Hg atoms to form RhHg12 cuboctahedra that share corners with four equivalent RhHg12 cuboctahedra, edges with eight equivalent RhHg12 cuboctahedra, edges with sixteen equivalent HgHg8Rh4 cuboctahedra, faces with four equivalent RhHg12 cuboctahedra, and faces with eight equivalent HgHg8Rh4 cuboctahedra. There are four shorter (2.94 Å) and eight longer (3.10 Å) Rh–Hg bond lengths. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded to four equivalent Rh and eight Hg atoms to form HgHg8Rh4 cuboctahedra that share corners with twelve equivalent HgHg8Rh4 cuboctahedra, edges with eight equivalent RhHg12 cuboctahedra, edges with eight equivalent HgHg8Rh4 cuboctahedra, faces with four equivalent RhHg12 cuboctahedra, and faces with ten equivalent HgHg8Rh4 cuboctahedra. There are four shorter (2.94 Å) and four longer (3.10 Å) Hg–Hg bond lengths. In the second Hg site, Hg is bonded in a distorted square co-planar geometry to four equivalent Rh and eight equivalent Hg atoms.

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Materials Data on Hg3Ir by Materials Project

IrHg3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ir is bonded to twelve Hg atoms to form IrHg12 cuboctahedra that share corners with four equivalent IrHg12 cuboctahedra, corners with eight equivalent HgHg8Ir4 cuboctahedra, edges with eight equivalent IrHg12 cuboctahedra, edges with sixteen equivalent HgHg8Ir4 cuboctahedra, faces with four equivalent IrHg12 cuboctahedra, and faces with fourteen HgHg8Ir4 cuboctahedra. There are four shorter (2.94 Å) and eight longer (3.10 Å) Ir–Hg bond lengths. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded to four equivalent Ir and eight Hg atoms to form HgHg8Ir4 cuboctahedra that share corners with twelve equivalent HgHg8Ir4 cuboctahedra, edges with eight equivalent IrHg12 cuboctahedra, edges with sixteen HgHg8Ir4 cuboctahedra, faces with four equivalent IrHg12 cuboctahedra, and faces with fourteen HgHg8Ir4 cuboctahedra. There are four shorter (2.94 Å) and four longer (3.10 Å) Hg–Hg bond lengths. In the second Hg site, Hg is bonded to four equivalent Ir and eight equivalent Hg atoms to form distorted HgHg8Ir4 cuboctahedra that share corners with four equivalent HgHg8Ir4 cuboctahedra, corners with eight equivalent IrHg12 cuboctahedra, edges with twenty-four HgHg8Ir4 cuboctahedra, faces with six equivalent IrHg12 cuboctahedra, and faces with twelve HgHg8Ir4 cuboctahedra.

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Materials Data on Cd2Hg2H(SO5)2 by Materials Project

Hg2Cd2H(SO5)2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent Hg+1.50+ sites. In the first Hg+1.50+ site, Hg+1.50+ is bonded to six O2- atoms to form distorted HgO6 octahedra that share corners with two equivalent CdHO5 square pyramids, corners with four equivalent SO4 tetrahedra, and edges with two equivalent CdHO5 square pyramids. There are a spread of Hg–O bond distances ranging from 2.10–2.74 Å. In the second Hg+1.50+ site, Hg+1.50+ is bonded in a distorted linear geometry to four O2- atoms. There are two shorter (2.06 Å) and two longer (2.80 Å) Hg–O bond lengths. Cd2+ is bonded to one H1+ and five O2- atoms to form distorted CdHO5 square pyramids that share a cornercorner with one HgO6 octahedra, a cornercorner with one CdHO5 square pyramid, corners with three equivalent SO4 tetrahedra, an edgeedge with one HgO6 octahedra, and an edgeedge with one CdHO5 square pyramid. The corner-sharing octahedral tilt angles are 67°. The Cd–H bond length is 2.48 Å. There are a spread of Cd–O bond distances ranging from 2.24–2.36 Å. H1+ is bonded in a distorted water-like geometry to two equivalent Cd2+ atoms. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent HgO6 octahedra and corners with three equivalent CdHO5 square pyramids. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Hg+1.50+, one Cd2+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Hg+1.50+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Hg+1.50+, one Cd2+, and one S6+ atom. In the fifth O2- site, O2- is bonded to two Hg+1.50+ and two equivalent Cd2+ atoms to form a mixture of edge and corner-sharing OCd2Hg2 tetrahedra.

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Materials Data on LiHg3 by Materials Project

LiHg3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Li is bonded to twelve Hg atoms to form LiHg12 cuboctahedra that share corners with four equivalent LiHg12 cuboctahedra, corners with eight equivalent HgLi4Hg8 cuboctahedra, edges with eight equivalent LiHg12 cuboctahedra, faces with four equivalent LiHg12 cuboctahedra, and faces with six equivalent HgLi4Hg8 cuboctahedra. There are eight shorter (3.16 Å) and four longer (3.28 Å) Li–Hg bond lengths. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded in a 4-coordinate geometry to four equivalent Li and four equivalent Hg atoms. All Hg–Hg bond lengths are 3.16 Å. In the second Hg site, Hg is bonded to four equivalent Li and eight equivalent Hg atoms to form distorted HgLi4Hg8 cuboctahedra that share corners with four equivalent HgLi4Hg8 cuboctahedra, corners with eight equivalent LiHg12 cuboctahedra, edges with eight equivalent HgLi4Hg8 cuboctahedra, faces with four equivalent HgLi4Hg8 cuboctahedra, and faces with six equivalent LiHg12 cuboctahedra.

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Materials Data on Hg3S2O11 by Materials Project

(Hg3(SO5)2)2O2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of four water molecules and two Hg3(SO5)2 sheets oriented in the (0, 0, 1) direction. In each Hg3(SO5)2 sheet, there are two inequivalent Hg sites. In the first Hg site, Hg is bonded to six O atoms to form HgO6 octahedra that share corners with four equivalent SO4 tetrahedra. There are a spread of Hg–O bond distances ranging from 2.11–2.60 Å. In the second Hg site, Hg is bonded in a distorted linear geometry to two O atoms. There are one shorter (2.05 Å) and one longer (2.09 Å) Hg–O bond lengths. S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent HgO6 octahedra. The corner-sharing octahedra tilt angles range from 47–64°. There are a spread of S–O bond distances ranging from 1.47–1.54 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Hg and one S atom. In the second O site, O is bonded in a bent 120 degrees geometry to two Hg atoms. In the third O site, O is bonded in a bent 120 degrees geometry to one Hg and one S atom. In the fourth O site, O is bonded in a single-bond geometry to one S atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Hg and one S atom.

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Materials Data on PuHg3 by Materials Project

PuHg3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pu is bonded in a distorted body-centered cubic geometry to fourteen Hg atoms. There are eight shorter (3.19 Å) and six longer (3.68 Å) Pu–Hg bond lengths. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded in a distorted body-centered cubic geometry to four equivalent Pu and four equivalent Hg atoms. All Hg–Hg bond lengths are 3.19 Å. In the second Hg site, Hg is bonded in a 8-coordinate geometry to six equivalent Pu and eight equivalent Hg atoms.

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Materials Data on ThHg3 by Materials Project

ThHg3 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to six equivalent Hg atoms. All Th–Hg bond lengths are 3.32 Å. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded in a 6-coordinate geometry to six equivalent Hg atoms. All Hg–Hg bond lengths are 3.14 Å. In the second Hg site, Hg is bonded in a 6-coordinate geometry to three equivalent Th and three equivalent Hg atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Mg5Hg by Materials Project

Mg5Hg crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Hg atoms to form distorted MgMg10Hg2 cuboctahedra that share corners with fourteen MgMg10Hg2 cuboctahedra, edges with five MgMg4Hg2 cuboctahedra, and faces with six MgMg10Hg2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.02–3.27 Å. Both Mg–Hg bond lengths are 3.20 Å. In the second Mg site, Mg is bonded in a distorted single-bond geometry to four Mg and one Hg atom. Both Mg–Mg bond lengths are 3.16 Å. The Mg–Hg bond length is 3.09 Å. In the third Mg site, Mg is bonded to four Mg and two equivalent Hg atoms to form distorted MgMg4Hg2 cuboctahedra that share corners with fourteen MgMg10Hg2 cuboctahedra, edges with four MgMg10Hg2 cuboctahedra, and faces with two equivalent MgMg4Hg2 cuboctahedra. Both Mg–Mg bond lengths are 3.13 Å. Both Mg–Hg bond lengths are 3.10 Å. In the fourth Mg site, Mg is bonded to nine Mg and three equivalent Hg atoms to form distorted MgMg9Hg3 cuboctahedra that share corners with twelve MgMg4Hg2 cuboctahedra, edges with seven MgMg10Hg2 cuboctahedra, and faces with six MgMg10Hg2 cuboctahedra. There are two shorter (3.20 Å) and two longer (3.27 Å) Mg–Mg bond lengths. There are two shorter (3.11 Å) and one longer (3.21 Å) Mg–Hg bond lengths. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to five Mg and two equivalent Hg atoms. Both Mg–Hg bond lengths are 3.06 Å. Hg is bonded in a 12-coordinate geometry to ten Mg atoms.

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Materials Data on MgHg6(N3O13)2 by Materials Project

MgO6(Hg3O)2(NO3)6 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one magnesium;dihydroxide;tetrahydrate molecule, six nitric acid molecules, and two Hg3O clusters. In each Hg3O cluster, there are three inequivalent Hg sites. In the first Hg site, Hg is bonded in a single-bond geometry to one O atom. The Hg–O bond length is 2.15 Å. In the second Hg site, Hg is bonded in a single-bond geometry to one O atom. The Hg–O bond length is 2.15 Å. In the third Hg site, Hg is bonded in a single-bond geometry to one O atom. The Hg–O bond length is 2.15 Å. O is bonded in a trigonal planar geometry to three Hg atoms.

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Materials Data on PmHg3 by Materials Project

PmHg3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pm is bonded in a distorted body-centered cubic geometry to fourteen Hg atoms. There are eight shorter (3.18 Å) and six longer (3.68 Å) Pm–Hg bond lengths. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded to four equivalent Pm and four equivalent Hg atoms to form a mixture of distorted edge, face, and corner-sharing HgPm4Hg4 tetrahedra. All Hg–Hg bond lengths are 3.18 Å. In the second Hg site, Hg is bonded in a 8-coordinate geometry to six equivalent Pm and eight equivalent Hg atoms.

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Materials Data on CdHg3 by Materials Project

Hg3Cd is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Hg sites. In the first Hg site, Hg is bonded to four equivalent Hg and four equivalent Cd atoms to form a mixture of distorted edge, face, and corner-sharing HgCd4Hg4 tetrahedra. All Hg–Hg bond lengths are 3.35 Å. All Hg–Cd bond lengths are 3.35 Å. In the second Hg site, Hg is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. Cd is bonded in a body-centered cubic geometry to eight equivalent Hg atoms.

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Materials Data on GaHg3 by Materials Project

Hg3Ga is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Hg sites. In the first Hg site, Hg is bonded in a body-centered cubic geometry to four equivalent Hg and four equivalent Ga atoms. All Hg–Hg bond lengths are 3.20 Å. All Hg–Ga bond lengths are 3.20 Å. In the second Hg site, Hg is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. Ga is bonded in a body-centered cubic geometry to eight equivalent Hg atoms.

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Materials Data on Hg3Pt by Materials Project

PtHg3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pt is bonded to twelve Hg atoms to form PtHg12 cuboctahedra that share corners with four equivalent PtHg12 cuboctahedra, edges with eight equivalent PtHg12 cuboctahedra, edges with sixteen equivalent HgHg8Pt4 cuboctahedra, faces with four equivalent PtHg12 cuboctahedra, and faces with eight equivalent HgHg8Pt4 cuboctahedra. There are four shorter (2.97 Å) and eight longer (3.13 Å) Pt–Hg bond lengths. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded to four equivalent Pt and eight Hg atoms to form HgHg8Pt4 cuboctahedra that share corners with twelve equivalent HgHg8Pt4 cuboctahedra, edges with eight equivalent PtHg12 cuboctahedra, edges with eight equivalent HgHg8Pt4 cuboctahedra, faces with four equivalent PtHg12 cuboctahedra, and faces with ten equivalent HgHg8Pt4 cuboctahedra. There are four shorter (2.97 Å) and four longer (3.13 Å) Hg–Hg bond lengths. In the second Hg site, Hg is bonded in a distorted square co-planar geometry to four equivalent Pt and eight equivalent Hg atoms.

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Materials Data on Hg4N3O10 by Materials Project

Hg3OHgNO3(NO3)2 crystallizes in the orthorhombic Aea2 space group. The structure is zero-dimensional and consists of sixteen nitric acid molecules, eight nitrooxymercury molecules, and eight Hg3O clusters. In each Hg3O cluster, there are three inequivalent Hg+1.75+ sites. In the first Hg+1.75+ site, Hg+1.75+ is bonded in a distorted single-bond geometry to one O2- atom. The Hg–O bond length is 2.14 Å. In the second Hg+1.75+ site, Hg+1.75+ is bonded in a distorted single-bond geometry to one O2- atom. The Hg–O bond length is 2.11 Å. In the third Hg+1.75+ site, Hg+1.75+ is bonded in a distorted single-bond geometry to one O2- atom. The Hg–O bond length is 2.13 Å. O2- is bonded in a trigonal planar geometry to three Hg+1.75+ atoms.

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Materials Data on Zn2Hg2H3(SeO5)2 by Materials Project

Hg2Zn2H3(SeO5)2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Hg+1.50+ sites. In the first Hg+1.50+ site, Hg+1.50+ is bonded in a distorted linear geometry to two O2- atoms. There are one shorter (2.13 Å) and one longer (2.15 Å) Hg–O bond lengths. In the second Hg+1.50+ site, Hg+1.50+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.18–3.08 Å. Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with three equivalent SeO4 tetrahedra and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.06–2.11 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one H1+ and one O2- atom. The H–H bond length is 1.01 Å. The H–O bond length is 1.22 Å. In the second H1+ site, H1+ is bonded in a water-like geometry to two equivalent H1+ atoms. Se5+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with three equivalent ZnO5 trigonal bipyramids. There are a spread of Se–O bond distances ranging from 1.68–1.72 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Hg+1.50+ and two equivalent Zn2+ atoms to form a mixture of edge and corner-sharing OZn2Hg2 tetrahedra. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one Se5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Hg+1.50+, one Zn2+, and one Se5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+ and one Se5+ atom. In the fifth O2- site, O2- is bonded to two Hg+1.50+ and two equivalent Zn2+ atoms to form a mixture of edge and corner-sharing OZn2Hg2 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Hg+1.50+, one H1+, and one Se5+ atom.

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Materials Data on MgHg5 by Materials Project

MgHg5 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to twelve Hg atoms. There are six shorter (3.07 Å) and six longer (3.51 Å) Mg–Hg bond lengths. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded in a distorted water-like geometry to two equivalent Mg and four equivalent Hg atoms. All Hg–Hg bond lengths are 3.21 Å. In the second Hg site, Hg is bonded in a 9-coordinate geometry to three equivalent Mg and six equivalent Hg atoms.

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Materials Data on ZnHg3Se3Br2 by Materials Project

Hg3ZnSe3Br2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a square co-planar geometry to two equivalent Se2- and two equivalent Br1- atoms. Both Hg–Se bond lengths are 2.58 Å. Both Hg–Br bond lengths are 3.24 Å. In the second Hg2+ site, Hg2+ is bonded in a square co-planar geometry to two equivalent Se2- and two equivalent Br1- atoms. Both Hg–Se bond lengths are 2.54 Å. Both Hg–Br bond lengths are 3.34 Å. In the third Hg2+ site, Hg2+ is bonded in a distorted square co-planar geometry to four Br1- atoms. There are two shorter (2.48 Å) and two longer (3.25 Å) Hg–Br bond lengths. In the fourth Hg2+ site, Hg2+ is bonded in a distorted linear geometry to two equivalent Se2- and two equivalent Br1- atoms. Both Hg–Se bond lengths are 2.52 Å. Both Hg–Br bond lengths are 3.55 Å. In the fifth Hg2+ site, Hg2+ is bonded to two equivalent Se2- and four Br1- atoms to form distorted HgSe2Br4 octahedra that share corners with two equivalent ZnSe4 tetrahedra. Both Hg–Se bond lengths are 3.30 Å. There are two shorter (2.59 Å) and two longer (3.07 Å) Hg–Br bond lengths. In the sixth Hg2+ site, Hg2+ is bonded in a distorted square co-planar geometry to two equivalent Se2- and two equivalent Br1- atoms. Both Hg–Se bond lengths are 2.54 Å. Both Hg–Br bond lengths are 3.38 Å. Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share a cornercorner with one HgSe2Br4 octahedra and an edgeedge with one ZnSe4 tetrahedra. The corner-sharing octahedral tilt angles are 74°. There are a spread of Zn–Se bond distances ranging from 2.46–2.63 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Hg2+ and two equivalent Zn2+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to two Hg2+ and one Zn2+ atom. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to two Hg2+ and one Zn2+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to four Hg2+ atoms. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to four Hg2+ atoms.

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