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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LiMnBO3 by Materials Project

LiMnBO3 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with six equivalent MnO5 trigonal bipyramids. There is one shorter (1.97 Å) and three longer (2.01 Å) Li–O bond length. Mn2+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with six equivalent LiO4 tetrahedra and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.11–2.20 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two equivalent Mn2+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the second O2- site, O2- is bonded to two equivalent Li1+, one Mn2+, and one B3+ atom to form distorted corner-sharing OLi2MnB tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Mn2+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMnBO3 by Materials Project

LiMnBO3 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with two equivalent MnO7 pentagonal bipyramids, edges with four equivalent LiO6 octahedra, and edges with four equivalent MnO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Li–O bond distances ranging from 1.97–2.47 Å. Mn2+ is bonded to seven O2- atoms to form distorted MnO7 pentagonal bipyramids that share corners with two equivalent LiO6 octahedra, corners with four equivalent MnO7 pentagonal bipyramids, edges with four equivalent LiO6 octahedra, and edges with four equivalent MnO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 9–11°. There are a spread of Mn–O bond distances ranging from 2.21–2.42 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.40 Å) B–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, three equivalent Mn2+, and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, three equivalent Mn2+, and one B3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Li1+, one Mn2+, and one B3+ atom.

36 MATERIALS SCIENCE↗