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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li2Mn2P2O7F2 by Materials Project

Li2Mn2P2O7F2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Li1+ is bonded in a distorted single-bond geometry to three O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 2.62–2.67 Å. The Li–F bond length is 1.85 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 four equivalent PO4 tetrahedra and edges with two equivalent MnO4F2 octahedra. There are two shorter (2.16 Å) and two longer (2.17 Å) Mn–O bond lengths. Both Mn–F bond lengths are 2.17 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 four equivalent PO4 tetrahedra and edges with two equivalent MnO4F2 octahedra. There are two shorter (2.17 Å) and two longer (2.20 Å) Mn–O bond lengths. Both Mn–F bond lengths are 2.14 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO4F2 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–61°. There are a spread of P–O bond distances ranging from 1.53–1.63 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Li1+, one Mn2+, and one P5+ atom. F1- is bonded in a 3-coordinate geometry to one Li1+ and two Mn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2MnPO4F by Materials Project

Li2MnPO4F crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of Li–O bond distances ranging from 2.08–2.38 Å. There are one shorter (1.89 Å) and one longer (2.49 Å) Li–F bond lengths. In the second Li1+ site, Li1+ is bonded to four O2- and one F1- atom to form distorted LiO4F trigonal bipyramids that share corners with two equivalent MnO4F2 octahedra, corners with four PO4 tetrahedra, and edges with two equivalent MnO4F2 octahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Li–O bond distances ranging from 2.11–2.22 Å. The Li–F bond length is 1.95 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of Li–O bond distances ranging from 2.06–2.26 Å. There are one shorter (2.46 Å) and one longer (2.76 Å) Li–F bond lengths. 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 four PO4 tetrahedra, edges with two equivalent MnO4F2 octahedra, and edges with two equivalent LiO4F trigonal bipyramids. There are two shorter (2.14 Å) and two longer (2.17 Å) Mn–O bond lengths. Both Mn–F bond lengths are 2.21 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 four PO4 tetrahedra, corners with two equivalent LiO4F trigonal bipyramids, and edges with two equivalent MnO4F2 octahedra. There are two shorter (2.13 Å) and two longer (2.14 Å) Mn–O bond lengths. Both Mn–F bond lengths are 2.23 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO4F2 octahedra and corners with two equivalent LiO4F trigonal bipyramids. The corner-sharing octahedra tilt angles range from 57–60°. All P–O bond lengths are 1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO4F2 octahedra and corners with two equivalent LiO4F trigonal bipyramids. The corner-sharing octahedra tilt angles range from 54–59°. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Mn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Mn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded to three Li1+ and one P5+ atom to form distorted corner-sharing OLi3P tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom. In the sixth O2- site, O2- is bonded to three Li1+ and one P5+ atom to form distorted corner-sharing OLi3P trigonal pyramids. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ and two equivalent Mn2+ atoms. In the second F1- site, F1- is bonded in a 6-coordinate geometry to four Li1+ and two equivalent Mn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Mn7P6(O8F)3 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 Li7Mn7P6(O8F)3 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 Li2MnPO4F 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 Li2MnPO4F 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 LiMnPO4F 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 Li3MnP2(O3F2)2 by Materials Project

Li3MnP2(O3F2)2 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 6-coordinate geometry to three O2- and three F1- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.31 Å. There are a spread of Li–F bond distances ranging from 1.91–2.51 Å. In the second Li1+ site, Li1+ is bonded to four O2- and two equivalent F1- atoms to form LiO4F2 octahedra that share corners with four equivalent PO3F tetrahedra and edges with two equivalent MnO4F2 octahedra. There are two shorter (2.04 Å) and two longer (2.32 Å) Li–O bond lengths. Both Li–F bond lengths are 2.12 Å. Mn3+ is bonded to four O2- and two equivalent F1- atoms to form MnO4F2 octahedra that share corners with four equivalent PO3F tetrahedra and edges with two equivalent LiO4F2 octahedra. There are two shorter (1.95 Å) and two longer (2.22 Å) Mn–O bond lengths. Both Mn–F bond lengths are 1.90 Å. P5+ is bonded to three O2- and one F1- atom to form PO3F tetrahedra that share corners with two equivalent LiO4F2 octahedra and corners with two equivalent MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are a spread of P–O bond distances ranging from 1.50–1.55 Å. The P–F bond length is 1.61 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ and one Mn3+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMnPO4F 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 Li2MnPO4F by Materials Project

Li2MnPO4F crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- and one F1- atom to form distorted LiO4F trigonal bipyramids that share corners with two equivalent MnO4F2 octahedra, corners with two PO4 tetrahedra, an edgeedge with one LiO4F2 octahedra, edges with two equivalent MnO4F2 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of Li–O bond distances ranging from 1.98–2.38 Å. The Li–F bond length is 1.88 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 1.93–2.52 Å. The Li–F bond length is 2.45 Å. In the third Li1+ site, Li1+ is bonded to four O2- and two F1- atoms to form distorted LiO4F2 octahedra that share corners with two equivalent MnO4F2 octahedra, corners with four PO4 tetrahedra, an edgeedge with one LiO4F trigonal bipyramid, and faces with two equivalent MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 36–42°. There are a spread of Li–O bond distances ranging from 2.08–2.36 Å. There is one shorter (1.93 Å) and one longer (2.02 Å) Li–F bond length. In the fourth Li1+ site, 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 1.93–2.45 Å. The Li–F bond length is 1.90 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four O2- and two F1- atoms to form MnO4F2 octahedra that share corners with two equivalent LiO4F2 octahedra, corners with two equivalent MnO4F2 octahedra, corners with four PO4 tetrahedra, and edges with two equivalent LiO4F trigonal bipyramids. The corner-sharing octahedra tilt angles range from 36–63°. There are a spread of Mn–O bond distances ranging from 2.15–2.22 Å. There are one shorter (2.17 Å) and one longer (2.26 Å) Mn–F bond lengths. In the second Mn2+ site, Mn2+ is bonded to four O2- and two F1- atoms to form MnO4F2 octahedra that share corners with two equivalent MnO4F2 octahedra, corners with four PO4 tetrahedra, corners with two equivalent LiO4F trigonal bipyramids, and faces with two equivalent LiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 59–63°. There are a spread of Mn–O bond distances ranging from 2.12–2.34 Å. There are one shorter (2.11 Å) and one longer (2.21 Å) Mn–F bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO4F2 octahedra, corners with four MnO4F2 octahedra, a cornercorner with one LiO4F trigonal bipyramid, and an edgeedge with one LiO4F trigonal bipyramid. The corner-sharing octahedra tilt angles range from 23–55°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO4F2 octahedra, corners with four MnO4F2 octahedra, and a cornercorner with one LiO4F trigonal bipyramid. The corner-sharing octahedra tilt angles range from 28–53°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Li1+, one Mn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Mn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Mn2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to three Li1+ and two Mn2+ atoms. In the second F1- site, F1- is bonded in a distorted see-saw-like geometry to two Li1+ and two Mn2+ atoms.

36 MATERIALS SCIENCE↗