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All sourcesNASA NTRSDOE OSTI
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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiHg3 by Materials Project

LiHg3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Li is bonded to twelve equivalent Hg atoms to form a mixture of face and corner-sharing LiHg12 cuboctahedra. All Li–Hg bond lengths are 3.21 Å. Hg is bonded in a distorted square co-planar geometry to four equivalent Li atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiHg3 by Materials Project

LiHg3 is Uranium Silicide-like structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Li is bonded to twelve Hg atoms to form a mixture of face and corner-sharing LiHg12 cuboctahedra. There are a spread of Li–Hg bond distances ranging from 3.18–3.20 Å. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded in a distorted see-saw-like geometry to four equivalent Li atoms. In the second Hg site, Hg is bonded in a distorted see-saw-like geometry to four equivalent Li atoms.

36 MATERIALS SCIENCE↗