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DOE OSTI2020

Materials Data on Li3InBr6 by Materials Project

Li3InBr6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six Br1- atoms to form LiBr6 octahedra that share corners with two equivalent LiBr6 octahedra, edges with three equivalent InBr6 octahedra, and edges with five LiBr6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Li–Br bond distances ranging from 2.71–2.89 Å. In the second Li1+ site, Li1+ is bonded to six Br1- atoms to form LiBr6 octahedra that share corners with two equivalent InBr6 octahedra, corners with four equivalent LiBr6 octahedra, edges with two equivalent InBr6 octahedra, and edges with four equivalent LiBr6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Li–Br bond distances ranging from 2.73–2.95 Å. In3+ is bonded to six Br1- atoms to form InBr6 octahedra that share corners with two equivalent LiBr6 octahedra and edges with eight LiBr6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of In–Br bond distances ranging from 2.70–2.75 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one In3+ atom. In the second Br1- site, Br1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one In3+ atom. In the third Br1- site, Br1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Materials Data on Li3InBr6 by Materials Project

Li3InBr6 is Ilmenite-like structured and crystallizes in the trigonal P-31c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six equivalent Br1- atoms to form distorted LiBr6 octahedra that share corners with three equivalent InBr6 octahedra, corners with six equivalent LiBr6 octahedra, edges with three equivalent LiBr6 octahedra, and a faceface with one InBr6 octahedra. The corner-sharing octahedra tilt angles range from 42–57°. There are three shorter (2.68 Å) and three longer (3.01 Å) Li–Br bond lengths. In the second Li1+ site, Li1+ is bonded to six equivalent Br1- atoms to form LiBr6 octahedra that share corners with twelve equivalent LiBr6 octahedra and edges with three equivalent InBr6 octahedra. The corner-sharing octahedra tilt angles range from 42–57°. All Li–Br bond lengths are 2.81 Å. In3+ is bonded to six equivalent Br1- atoms to form InBr6 octahedra that share corners with six equivalent LiBr6 octahedra, edges with three equivalent LiBr6 octahedra, and faces with two equivalent LiBr6 octahedra. The corner-sharing octahedral tilt angles are 54°. All In–Br bond lengths are 2.72 Å. Br1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Role of Dynamically Frustrated Bond Disorder in a Li + Superionic Solid Electrolyte

Inorganic lithium solid electrolytes are critical components in next-generation solid-state batteries, yet the fundamental nature of the cation-anion interactions and their relevance for ionic conductivity in these materials remains enigmatic. Here, we employ first-principles molecular dynamics simulations to explore the interplay between chemistry, structure, and functionality of a highly conductive Li + solid electrolyte, Li3InBr6. Using local-orbital projections to dynamically track the evolution of the electronic charge density, the simulations reveal rapid, correlated fluctuations between cation-anion interactions with different degrees of directional covalent character. These chemical bond dynamics are shown to correlate with Li + mobility, and are enabled thermally by intrinsic frustration between the preferred geometries of chemical bonding and lattice symmetry. We suggest that the fluctuating chemical environment from the polarizable anions functions similar to a solvent, contributing to the superionic behavior of Li 3 InBr 6 by temporarily stabilizing configurations favorable for migrating Li + . The generality of these conclusions for understanding solid electrolytes and key factors governing the superionic phase transition is discussed.

25 ENERGY STORAGE↗