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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li2MnSO4F3 by Materials Project

Li2MnSO4F3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to two O2- and three F1- atoms. There are one shorter (2.08 Å) and one longer (2.24 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 2.22–2.62 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to two O2- and three F1- atoms. There are one shorter (2.08 Å) and one longer (2.25 Å) Li–O bond lengths. There are two shorter (2.31 Å) and one longer (2.54 Å) Li–F bond lengths. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to two equivalent O2- and four F1- atoms to form MnO2F4 octahedra that share corners with two equivalent MnO2F4 octahedra and corners with two equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 68°. Both Mn–O bond lengths are 1.99 Å. There are two shorter (1.85 Å) and two longer (2.20 Å) Mn–F bond lengths. In the second Mn3+ site, Mn3+ is bonded to two equivalent O2- and four F1- atoms to form MnO2F4 octahedra that share corners with two equivalent MnO2F4 octahedra and corners with two equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 68°. Both Mn–O bond lengths are 1.98 Å. There are two shorter (1.86 Å) and two longer (2.20 Å) Mn–F bond lengths. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two MnO2F4 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of S–O bond distances ranging from 1.45–1.53 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn3+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn3+, and one S6+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two Li1+ and one Mn3+ atom. In the second F1- site, F1- is bonded to two Li1+ and two Mn3+ atoms to form corner-sharing FLi2Mn2 tetrahedra. In the third F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one Mn3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMnSO4F by Materials Project

LiMnSO4F crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 2.04–2.44 Å. The Li–F bond length is 1.86 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four O2- and two equivalent F1- atoms to form MnO4F2 octahedra that share corners with two equivalent MnO4F2 octahedra and corners with four equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are two shorter (2.18 Å) and two longer (2.27 Å) Mn–O bond lengths. Both Mn–F bond lengths are 2.07 Å. In the second Mn2+ site, Mn2+ is bonded to four O2- and two equivalent F1- atoms to form MnO4F2 octahedra that share corners with two equivalent MnO4F2 octahedra and corners with four equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. All Mn–O bond lengths are 2.22 Å. Both Mn–F bond lengths are 2.08 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 35–55°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Mn2+, and one S6+ atom. F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Mn2+ atoms.

36 MATERIALS SCIENCE↗