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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li3InCl6 by Materials Project

Li3InCl6 is Corundum-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with two InCl6 octahedra, edges with two InCl6 octahedra, and edges with six LiCl6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Li–Cl bond distances ranging from 2.50–2.77 Å. In the second Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with two InCl6 octahedra, edges with two InCl6 octahedra, and edges with six LiCl6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Li–Cl bond distances ranging from 2.52–2.86 Å. In the third Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with two InCl6 octahedra, edges with two InCl6 octahedra, and edges with six LiCl6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Li–Cl bond distances ranging from 2.51–2.89 Å. In the fourth Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with two InCl6 octahedra, edges with two InCl6 octahedra, and edges with six LiCl6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Li–Cl bond distances ranging from 2.52–2.82 Å. In the fifth Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with two InCl6 octahedra, edges with two InCl6 octahedra, and edges with six LiCl6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Li–Cl bond distances ranging from 2.51–2.80 Å. In the sixth Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with two InCl6 octahedra, edges with two InCl6 octahedra, and edges with six LiCl6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Li–Cl bond distances ranging from 2.50–2.84 Å. In the seventh Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with two InCl6 octahedra, edges with two InCl6 octahedra, and edges with six LiCl6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Li–Cl bond distances ranging from 2.52–2.80 Å. In the eighth Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with two InCl6 octahedra, edges with two InCl6 octahedra, and edges with six equivalent LiCl6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are four shorter (2.52 Å) and two longer (2.83 Å) Li–Cl bond lengths. There are four inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six Cl1- atoms to form InCl6 octahedra that share corners with six LiCl6 octahedra and edges with six LiCl6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of In–Cl bond distances ranging from 2.53–2.58 Å. In the second In3+ site, In3+ is bonded to six Cl1- atoms to form InCl6 octahedra that share corners with six LiCl6 octahedra and edges with six LiCl6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of In–Cl bond distances ranging from 2.53–2.58 Å. In the third In3+ site, In3+ is bonded to six Cl1- atoms to form InCl6 octahedra that share corners with six LiCl6 octahedra and edges with six LiCl6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are two shorter (2.52 Å) and four longer (2.57 Å) In–Cl bond lengths. In the fourth In3+ site, In3+ is bonded to six Cl1- atoms to form InCl6 octahedra that share corners with six LiCl6 octahedra and edges with six LiCl6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are two shorter (2.52 Å) and four longer (2.57 Å) In–Cl bond lengths. There are eighteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one In3+ atom. In the second Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one In3+ atom. In the third Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one In3+ atom. In the fourth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one In3+ atom. In the fifth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one In3+ atom. In the sixth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one In3+ atom. In the seventh Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one In3+ atom. In the eighth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one In3+ atom. In the ninth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one In3+ atom. In the tenth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one In3+ atom. In the eleventh Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one In3+ atom. In the twelfth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one In3+ atom. In the thirteenth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one In3+ atom. In the fourteenth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one In3+ atom. In the fifteenth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one In3+ atom. In the sixteenth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one In3+ atom. In the seventeenth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one In3+ atom. In the eighteenth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3InCl6 by Materials Project

Li3InCl6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight lithium molecules and one LiInCl6 framework. In the LiInCl6 framework, Li1+ is bonded to six equivalent Cl1- atoms to form LiCl6 octahedra that share corners with six equivalent InCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Li–Cl bond lengths are 2.50 Å. In3+ is bonded to six equivalent Cl1- atoms to form InCl6 octahedra that share corners with six equivalent LiCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All In–Cl bond lengths are 2.52 Å. Cl1- is bonded in a linear geometry to one Li1+ and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Dissecting Disorder: Defect-Driven Structural Complexity in Layered Li3InCl6 Solid Electrolyte

Halide solid electrolytes have emerged as promising candidates for solid-state batteries owing to their high oxidative stability and ionic conductivity. Among them, Li3InCl6 (LIC) has attracted significant attention. However, diffraction patterns of LIC synthesized via different methods exhibit distinct differences particularly at low-angle reflectionsindicative of underlying structural disorder. These variations are attributed to deviations from ideal crystallographic order, especially stacking faults, whose impact on structure and ion transport remains poorly understood. Here, we identify and quantify stacking faults in LIC samples prepared under different synthetic conditions. Using X-ray diffraction and time-of-flight neutron diffraction, we construct and refine stacking fault models that accurately reproduce the experimental diffraction features. LIC samples with higher degrees of stacking faults exhibit only negligible differences in ionic conductivities and activation energies. This indicates that stacking faults have a limited impact on altering the Li+ diffusion pathway along the c-axis, likely due to the high concentration of vacancies in the In layers, while Li+ diffusion remains nearly unchanged in the ab-plane. Our results account for the observed differences in diffraction patterns across samples and provide a quantitative assessment of faulting probabilities and stacking sequences. The insights gained from this study are expected to be broadly applicable to other layered halide solid electrolytes and contribute to a deeper understanding of the role of structural disorder in ion transport.

Liu, Jue [ORNL] (ORCID:000000024453910X)↗