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DOE OSTI2020

Materials Data on Li2Fe(PO4)2 by Materials Project

Li2Fe(PO4)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.00–2.55 Å. In the second Li site, Li is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 1.96–2.58 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.10 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 44–46°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 44–49°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the second O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to two Li and one P atom. In the fourth O site, O is bonded in a 4-coordinate geometry to two Li, one Fe, and one P atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one Li, one Fe, and one P atom. In the seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one Fe, and one P atom. In the eighth O site, O is bonded in a trigonal planar geometry to two Li and one P atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li2Fe(PO4)2 by Materials Project

Li2Fe(PO4)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Li sites. In the first Li site, Li is bonded to five O atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one FeO6 octahedra, corners with five PO4 tetrahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 70°. There are a spread of Li–O bond distances ranging from 2.00–2.30 Å. In the second Li site, Li is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 2.02–2.33 Å. In the third Li site, Li is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 1.98–2.48 Å. In the fourth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.00–2.58 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.11 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.98–2.14 Å. There are four inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 44–51°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 46–51°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra and corners with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 46–48°. All P–O bond lengths are 1.55 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two Li, one Fe, and one P atom. In the second O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the third O site, O is bonded in a trigonal planar geometry to two Li and one P atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one Fe and one P atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one Li, one Fe, and one P atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the seventh O site, O is bonded in a trigonal planar geometry to two Li and one P atom. In the eighth O site, O is bonded in a distorted T-shaped geometry to two Li and one P atom. In the ninth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the tenth O site, O is bonded in a 3-coordinate geometry to two Li and one P atom. In the eleventh O site, O is bonded in a 4-coordinate geometry to two Li, one Fe, and one P atom. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the thirteenth O site, O is bonded in a 4-coordinate geometry to two Li, one Fe, and one P atom. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the fifteenth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the sixteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one Fe, and one P atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li2Fe(PO4)2 by Materials Project

Li2Fe(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–1.98 Å. In the second Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent FeO4 tetrahedra, and corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.01–2.17 Å. Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.87–1.93 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra and corners with four LiO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra and corners with four LiO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to two Li and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Li and one P atom. In the third O site, O is bonded in a trigonal planar geometry to two Li and one P atom. In the fourth O site, O is bonded in a trigonal planar geometry to one Li, one Fe, and one P atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Li and one P atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Fe and one P atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the eighth O site, O is bonded in a trigonal non-coplanar geometry to one Li, one Fe, and one P atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li2Fe(PO4)2 by Materials Project

Li2Fe(PO4)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent FeO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 63–83°. There are a spread of Li–O bond distances ranging from 1.96–2.13 Å. In the second Li site, Li is bonded in a distorted see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 2.03–2.12 Å. Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with six PO4 tetrahedra and corners with two equivalent LiO4 trigonal pyramids. There are a spread of Fe–O bond distances ranging from 1.94–2.50 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent FeO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 37–58°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent FeO6 octahedra and corners with three equivalent LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 31–67°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to one Li, one Fe, and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the third O site, O is bonded in a trigonal planar geometry to two Li and one P atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the fifth O site, O is bonded in a 4-coordinate geometry to two Li, one Fe, and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the seventh O site, O is bonded in a trigonal non-coplanar geometry to two Li and one P atom. In the eighth O site, O is bonded in a trigonal planar geometry to one Li, one Fe, and one P atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li2Fe(PO4)2 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