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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LiMnF3 by Materials Project

LiMnF3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 trigonal pyramids that share corners with four MnF6 pentagonal pyramids and edges with two MnF6 pentagonal pyramids. There are a spread of Li–F bond distances ranging from 1.87–2.00 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.85–2.31 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six F1- atoms to form distorted MnF6 pentagonal pyramids that share a cornercorner with one MnF6 pentagonal pyramid, corners with two equivalent LiF4 trigonal pyramids, edges with three MnF6 pentagonal pyramids, and an edgeedge with one LiF4 trigonal pyramid. There are a spread of Mn–F bond distances ranging from 2.09–2.36 Å. In the second Mn2+ site, Mn2+ is bonded to six F1- atoms to form distorted MnF6 pentagonal pyramids that share a cornercorner with one MnF6 pentagonal pyramid, corners with two equivalent LiF4 trigonal pyramids, edges with three MnF6 pentagonal pyramids, and an edgeedge with one LiF4 trigonal pyramid. There are a spread of Mn–F bond distances ranging from 2.04–2.40 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded to two Li1+ and two equivalent Mn2+ atoms to form corner-sharing FLi2Mn2 tetrahedra. In the second F1- site, F1- is bonded in a trigonal non-coplanar geometry to one Li1+ and two Mn2+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Mn2+ atoms. In the fourth F1- site, F1- is bonded in a T-shaped geometry to two Li1+ and one Mn2+ atom. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Mn2+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Mn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMnF3 by Materials Project

LiMnF3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form distorted LiF4 tetrahedra that share corners with four equivalent MnF5 square pyramids, corners with two equivalent LiF4 tetrahedra, and an edgeedge with one MnF5 square pyramid. There are a spread of Li–F bond distances ranging from 1.86–2.00 Å. Mn2+ is bonded to five F1- atoms to form MnF5 square pyramids that share corners with two equivalent MnF5 square pyramids, corners with four equivalent LiF4 tetrahedra, an edgeedge with one MnF5 square pyramid, and an edgeedge with one LiF4 tetrahedra. There are a spread of Mn–F bond distances ranging from 2.05–2.16 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one Mn2+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Mn2+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two equivalent Mn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMnF3 by Materials Project

LiMnF3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Li1+ is bonded to five F1- atoms to form distorted LiF5 trigonal bipyramids that share corners with four equivalent MnF6 pentagonal pyramids, edges with three equivalent MnF6 pentagonal pyramids, and edges with two equivalent LiF5 trigonal bipyramids. There are a spread of Li–F bond distances ranging from 1.89–2.07 Å. Mn2+ is bonded to six F1- atoms to form distorted MnF6 pentagonal pyramids that share corners with six equivalent MnF6 pentagonal pyramids, corners with four equivalent LiF5 trigonal bipyramids, and edges with three equivalent LiF5 trigonal bipyramids. There are a spread of Mn–F bond distances ranging from 2.12–2.22 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two equivalent Mn2+ atoms. In the second F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent Mn2+ atoms. In the third F1- site, F1- 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 LiMnF3 by Materials Project

LiMnF3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five F1- atoms to form LiF5 square pyramids that share a cornercorner with one MnF6 octahedra and edges with two LiF5 square pyramids. The corner-sharing octahedral tilt angles are 58°. There are a spread of Li–F bond distances ranging from 1.90–2.20 Å. In the second Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.93–1.97 Å. In the third Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 square pyramids that share a cornercorner with one MnF6 octahedra, corners with two equivalent MnF5 trigonal bipyramids, an edgeedge with one MnF6 octahedra, and edges with two LiF5 square pyramids. The corner-sharing octahedral tilt angles are 86°. There are a spread of Li–F bond distances ranging from 1.97–2.75 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.92–2.68 Å. There are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to five F1- atoms to form distorted MnF5 trigonal bipyramids that share corners with three equivalent MnF6 octahedra and corners with two equivalent LiF6 square pyramids. The corner-sharing octahedra tilt angles range from 45–75°. There are a spread of Mn–F bond distances ranging from 2.08–2.22 Å. In the second Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Mn–F bond distances ranging from 2.06–2.39 Å. In the third Mn2+ site, Mn2+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Mn–F bond distances ranging from 2.10–2.20 Å. In the fourth Mn2+ site, Mn2+ is bonded to six F1- atoms to form distorted MnF6 octahedra that share corners with two LiF5 square pyramids, corners with three equivalent MnF5 trigonal bipyramids, an edgeedge with one MnF6 octahedra, and an edgeedge with one LiF6 square pyramid. There are a spread of Mn–F bond distances ranging from 2.03–2.31 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Mn2+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Mn2+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Mn2+ atoms. In the fourth F1- site, F1- is bonded to two Li1+ and two Mn2+ atoms to form distorted corner-sharing FLi2Mn2 trigonal pyramids. In the fifth F1- site, F1- is bonded to two Li1+ and two Mn2+ atoms to form distorted FLi2Mn2 trigonal pyramids that share corners with two equivalent FLi2Mn2 trigonal pyramids and an edgeedge with one FLi3Mn trigonal pyramid. In the sixth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Mn2+ atoms. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to two Mn2+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Li1+ and one Mn2+ atom. In the ninth F1- site, F1- is bonded to three Li1+ and one Mn2+ atom to form a mixture of distorted edge and corner-sharing FLi3Mn trigonal pyramids. In the tenth F1- site, F1- is bonded in a distorted see-saw-like geometry to three Li1+ and one Mn2+ atom. In the eleventh F1- site, F1- is bonded in a 5-coordinate geometry to three Li1+ and two Mn2+ atoms. In the twelfth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Mn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMnF3 by Materials Project

LiMnF3 is Ilmenite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with two equivalent MnF6 pentagonal pyramids, an edgeedge with one LiF6 octahedra, and edges with two equivalent MnF6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 39–56°. There are a spread of Li–F bond distances ranging from 1.97–2.14 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to eight F1- atoms. There are a spread of Mn–F bond distances ranging from 2.12–2.70 Å. In the second Mn2+ site, Mn2+ is bonded to six F1- atoms to form distorted MnF6 pentagonal pyramids that share corners with four equivalent LiF6 octahedra and edges with four equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 65–77°. There are a spread of Mn–F bond distances ranging from 2.09–2.32 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent Li1+ and two Mn2+ atoms to form a mixture of distorted corner and edge-sharing FLi2Mn2 trigonal pyramids. In the second F1- site, F1- is bonded to two equivalent Li1+ and two Mn2+ atoms to form a mixture of corner and edge-sharing FLi2Mn2 tetrahedra. In the third F1- site, F1- is bonded to two equivalent Li1+ and two Mn2+ atoms to form a mixture of distorted corner and edge-sharing FLi2Mn2 trigonal pyramids. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Li1+ and three Mn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMnF3 by Materials Project

LiMnF3 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 in a rectangular see-saw-like geometry to four F1- atoms. There is two shorter (1.89 Å) and two longer (1.90 Å) Li–F bond length. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 2.10–2.24 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Mn–F bond distances ranging from 2.12–2.24 Å. In the second Mn2+ site, Mn2+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Mn–F bond distances ranging from 2.12–2.24 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Mn2+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Mn2+ atoms. In the third F1- site, F1- is bonded to two equivalent Li1+ and two Mn2+ atoms to form a mixture of edge and corner-sharing FLi2Mn2 tetrahedra. In the fourth F1- site, F1- is bonded to two equivalent Li1+ and two Mn2+ atoms to form a mixture of edge and corner-sharing FLi2Mn2 tetrahedra. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Mn2+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Mn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMnF3 by Materials Project

LiMnF3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share a cornercorner with one MnF6 octahedra, a cornercorner with one MnF7 pentagonal bipyramid, corners with two LiF4 tetrahedra, and an edgeedge with one MnF7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of Li–F bond distances ranging from 1.80–2.01 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 tetrahedra that share corners with three equivalent MnF6 octahedra, a cornercorner with one MnF7 pentagonal bipyramid, corners with two LiF4 tetrahedra, and an edgeedge with one MnF7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 36–63°. There are a spread of Li–F bond distances ranging from 1.80–2.01 Å. In the third Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share a cornercorner with one MnF6 octahedra, corners with two equivalent MnF7 pentagonal bipyramids, corners with two LiF4 tetrahedra, and an edgeedge with one MnF6 octahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Li–F bond distances ranging from 1.87–1.90 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six F1- atoms to form distorted MnF6 octahedra that share corners with five LiF4 tetrahedra, edges with two equivalent MnF7 pentagonal bipyramids, and an edgeedge with one LiF4 tetrahedra. There are a spread of Mn–F bond distances ranging from 2.07–2.33 Å. In the second Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Mn–F bond distances ranging from 2.06–2.40 Å. In the third Mn2+ site, Mn2+ is bonded to seven F1- atoms to form distorted MnF7 pentagonal bipyramids that share corners with four LiF4 tetrahedra, edges with two equivalent MnF6 octahedra, edges with two equivalent MnF7 pentagonal bipyramids, and edges with two LiF4 tetrahedra. There are a spread of Mn–F bond distances ranging from 2.08–2.44 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Mn2+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Mn2+ atoms. In the third F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two Mn2+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one Mn2+ atom. In the fifth F1- site, F1- is bonded to one Li1+ and three Mn2+ atoms to form a mixture of distorted edge and corner-sharing FLiMn3 trigonal pyramids. In the sixth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one Mn2+ atom. In the seventh F1- site, F1- is bonded to one Li1+ and three Mn2+ atoms to form a mixture of distorted edge and corner-sharing FLiMn3 trigonal pyramids. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Mn2+ atom. In the ninth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMnF3 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 LiMnF3 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↗