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DOE OSTI2020

Materials Data on LiTl3 by Materials Project

LiTl3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Li is bonded to twelve equivalent Tl atoms to form LiTl12 cuboctahedra that share corners with twelve equivalent LiTl12 cuboctahedra, edges with twenty-four equivalent TlLi4Tl8 cuboctahedra, faces with six equivalent LiTl12 cuboctahedra, and faces with twelve equivalent TlLi4Tl8 cuboctahedra. All Li–Tl bond lengths are 3.38 Å. Tl is bonded to four equivalent Li and eight equivalent Tl atoms to form distorted TlLi4Tl8 cuboctahedra that share corners with twelve equivalent TlLi4Tl8 cuboctahedra, edges with eight equivalent LiTl12 cuboctahedra, edges with sixteen equivalent TlLi4Tl8 cuboctahedra, faces with four equivalent LiTl12 cuboctahedra, and faces with fourteen equivalent TlLi4Tl8 cuboctahedra. All Tl–Tl bond lengths are 3.38 Å.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on LiTl3 by Materials Project

LiTl3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Li is bonded to twelve Tl atoms to form LiTl12 cuboctahedra that share corners with four equivalent LiTl12 cuboctahedra, edges with eight equivalent LiTl12 cuboctahedra, edges with sixteen equivalent TlLi4Tl8 cuboctahedra, faces with four equivalent LiTl12 cuboctahedra, and faces with eight equivalent TlLi4Tl8 cuboctahedra. There are four shorter (3.32 Å) and eight longer (3.44 Å) Li–Tl bond lengths. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded to four equivalent Li and eight Tl atoms to form distorted TlLi4Tl8 cuboctahedra that share corners with twelve equivalent TlLi4Tl8 cuboctahedra, edges with eight equivalent LiTl12 cuboctahedra, edges with eight equivalent TlLi4Tl8 cuboctahedra, faces with four equivalent LiTl12 cuboctahedra, and faces with ten equivalent TlLi4Tl8 cuboctahedra. There are four shorter (3.32 Å) and four longer (3.44 Å) Tl–Tl bond lengths. In the second Tl site, Tl is bonded in a distorted square co-planar geometry to four equivalent Li and eight equivalent Tl atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on LiTl3(MoO4)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗