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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li2MnBr4 by Materials Project

Li2MnBr4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Li1+ is bonded to six Br1- atoms to form LiBr6 octahedra that share corners with six equivalent LiBr6 octahedra, edges with four equivalent LiBr6 octahedra, and edges with four equivalent MnBr6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are four shorter (2.77 Å) and two longer (2.79 Å) Li–Br bond lengths. Mn2+ is bonded to six Br1- atoms to form MnBr6 octahedra that share edges with two equivalent MnBr6 octahedra and edges with eight equivalent LiBr6 octahedra. There are two shorter (2.70 Å) and four longer (2.71 Å) Mn–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four equivalent Li1+ and one Mn2+ atom to form a mixture of corner and edge-sharing BrLi4Mn square pyramids. In the second Br1- site, Br1- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent Mn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2MnBr4 by Materials Project

Li2MnBr4 crystallizes in the triclinic P1 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 six LiBr6 octahedra, edges with four equivalent LiBr6 octahedra, and edges with four equivalent MnBr6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Li–Br bond distances ranging from 2.72–2.79 Å. In the second Li1+ site, Li1+ is bonded to six Br1- atoms to form LiBr6 octahedra that share corners with six LiBr6 octahedra, edges with four equivalent LiBr6 octahedra, and edges with four equivalent MnBr6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Li–Br bond distances ranging from 2.72–2.79 Å. Mn2+ is bonded to six Br1- atoms to form MnBr6 octahedra that share corners with four equivalent MnBr6 octahedra and edges with eight LiBr6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mn–Br bond distances ranging from 2.60–2.83 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four Li1+ and one Mn2+ atom to form a mixture of edge and corner-sharing BrLi4Mn square pyramids. In the second Br1- site, Br1- is bonded to four Li1+ and one Mn2+ atom to form a mixture of edge and corner-sharing BrLi4Mn square pyramids. In the third Br1- site, Br1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two equivalent Mn2+ atoms. In the fourth Br1- site, Br1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two equivalent Mn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2MnBr4 by Materials Project

Li2MnBr4 crystallizes in the orthorhombic Imma 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 six equivalent MnBr6 octahedra, edges with two equivalent MnBr6 octahedra, and edges with six LiBr6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are two shorter (2.70 Å) and four longer (2.85 Å) Li–Br bond lengths. In the second Li1+ site, Li1+ is bonded to six Br1- atoms to form LiBr6 octahedra that share edges with four equivalent MnBr6 octahedra and edges with six LiBr6 octahedra. There are two shorter (2.67 Å) and four longer (2.76 Å) Li–Br bond lengths. Mn2+ is bonded to six Br1- atoms to form MnBr6 octahedra that share corners with six equivalent LiBr6 octahedra, edges with two equivalent MnBr6 octahedra, and edges with six LiBr6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are two shorter (2.59 Å) and four longer (2.78 Å) Mn–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Mn2+ atom. In the second Br1- site, Br1- is bonded to three Li1+ and two equivalent Mn2+ atoms to form a mixture of edge and corner-sharing BrLi3Mn2 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2MnBr4 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↗
DOE OSTI2020

Materials Data on Li2MnBr4 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↗