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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on UHg3(TeCl3)2 by Materials Project

UHg3(TeCl3)2 is Krennerite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. U4+ is bonded to six Cl1- atoms to form UCl6 octahedra that share corners with twelve HgTe2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 41–66°. There are two shorter (2.62 Å) and four longer (2.64 Å) U–Cl bond lengths. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two equivalent Te2- and four Cl1- atoms to form HgTe2Cl4 octahedra that share corners with four equivalent UCl6 octahedra and edges with four HgTe2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 41–66°. Both Hg–Te bond lengths are 2.72 Å. There are a spread of Hg–Cl bond distances ranging from 3.25–3.42 Å. In the second Hg2+ site, Hg2+ is bonded to two equivalent Te2- and four Cl1- atoms to form HgTe2Cl4 octahedra that share corners with four equivalent UCl6 octahedra and edges with four equivalent HgTe2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. Both Hg–Te bond lengths are 2.73 Å. There are two shorter (3.18 Å) and two longer (3.23 Å) Hg–Cl bond lengths. Te2- is bonded in a 5-coordinate geometry to three Hg2+ and two Cl1- atoms. There are one shorter (3.85 Å) and one longer (3.92 Å) Te–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one U4+ and two Hg2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one U4+, two equivalent Hg2+, and one Te2- atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one U4+, two Hg2+, and one Te2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UHg3 by Materials Project

UHg3 is beta-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. U is bonded to six equivalent U and six equivalent Hg atoms to form UU6Hg6 cuboctahedra that share corners with six equivalent UU6Hg6 cuboctahedra, corners with twelve equivalent HgHg12 cuboctahedra, edges with six equivalent UU6Hg6 cuboctahedra, edges with twelve equivalent HgU3Hg9 cuboctahedra, faces with six equivalent UU6Hg6 cuboctahedra, and faces with fourteen HgHg12 cuboctahedra. All U–U bond lengths are 3.18 Å. All U–Hg bond lengths are 3.30 Å. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded to twelve Hg atoms to form HgHg12 cuboctahedra that share corners with six equivalent HgHg12 cuboctahedra, corners with twelve equivalent UU6Hg6 cuboctahedra, edges with eighteen HgHg12 cuboctahedra, faces with two equivalent UU6Hg6 cuboctahedra, and faces with eighteen HgHg12 cuboctahedra. There are six shorter (3.18 Å) and six longer (3.26 Å) Hg–Hg bond lengths. In the second Hg site, Hg is bonded to three equivalent U and nine Hg atoms to form distorted HgU3Hg9 cuboctahedra that share corners with eighteen equivalent HgU3Hg9 cuboctahedra, edges with six equivalent UU6Hg6 cuboctahedra, edges with twelve HgHg12 cuboctahedra, faces with six equivalent UU6Hg6 cuboctahedra, and faces with fourteen HgHg12 cuboctahedra. All Hg–Hg bond lengths are 3.18 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UHg3 by Materials Project

UHg3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. U is bonded to twelve Hg atoms to form a mixture of face and corner-sharing UHg12 cuboctahedra. There are a spread of U–Hg bond distances ranging from 3.20–3.42 Å. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded in a 4-coordinate geometry to four equivalent U atoms. In the second Hg site, Hg is bonded in a 4-coordinate geometry to four equivalent U atoms.

36 MATERIALS SCIENCE↗