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DOE OSTI2020

Materials Data on Li5Fe7O3F13 by Materials Project

Li5Fe7O3F13 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with two equivalent LiF6 octahedra and corners with ten FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 50–63°. There is two shorter (1.96 Å) and two longer (2.02 Å) Li–F bond length. In the second Li1+ site, Li1+ is bonded to one O2- and three F1- atoms to form LiOF3 tetrahedra that share corners with two equivalent LiF6 octahedra and corners with ten FeF6 octahedra. The corner-sharing octahedra tilt angles range from 48–61°. The Li–O bond length is 1.94 Å. There are two shorter (1.99 Å) and one longer (2.02 Å) Li–F bond lengths. In the third Li1+ site, Li1+ is bonded to one O2- and three F1- atoms to form LiOF3 tetrahedra that share a cornercorner with one LiF6 octahedra and corners with eleven FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 49–65°. The Li–O bond length is 1.98 Å. There is two shorter (1.97 Å) and one longer (1.98 Å) Li–F bond length. In the fourth Li1+ site, Li1+ is bonded to one O2- and three F1- atoms to form LiOF3 tetrahedra that share a cornercorner with one LiF6 octahedra and corners with eleven FeF6 octahedra. The corner-sharing octahedra tilt angles range from 48–68°. The Li–O bond length is 2.03 Å. There are two shorter (2.01 Å) and one longer (2.05 Å) Li–F bond lengths. In the fifth Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six LiF4 tetrahedra and edges with six FeO2F4 octahedra. There are a spread of Li–F bond distances ranging from 2.00–2.15 Å. There are five inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with six LiF4 tetrahedra, an edgeedge with one LiF6 octahedra, and edges with five FeF6 octahedra. The Fe–O bond length is 1.97 Å. There are a spread of Fe–F bond distances ranging from 2.11–2.21 Å. In the second Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with six LiF4 tetrahedra and edges with six FeO2F4 octahedra. There are a spread of Fe–F bond distances ranging from 2.08–2.13 Å. In the third Fe2+ site, Fe2+ is bonded to two O2- and four F1- atoms to form FeO2F4 octahedra that share corners with six LiF4 tetrahedra and edges with six FeO2F4 octahedra. Both Fe–O bond lengths are 1.99 Å. There are a spread of Fe–F bond distances ranging from 2.21–2.27 Å. In the fourth Fe2+ site, Fe2+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with six LiF4 tetrahedra, edges with two equivalent LiF6 octahedra, and edges with four FeO2F4 octahedra. The Fe–O bond length is 1.97 Å. There are a spread of Fe–F bond distances ranging from 2.11–2.30 Å. In the fifth Fe2+ site, Fe2+ is bonded to two O2- and four F1- atoms to form FeO2F4 octahedra that share corners with six LiOF3 tetrahedra, an edgeedge with one LiF6 octahedra, and edges with five FeF6 octahedra. Both Fe–O bond lengths are 2.00 Å. There are two shorter (2.24 Å) and two longer (2.25 Å) Fe–F bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three Fe2+ atoms to form OLiFe3 tetrahedra that share corners with two equivalent OLiFe3 tetrahedra and corners with two equivalent FLi2Fe2 trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+ and three Fe2+ atoms to form OLiFe3 tetrahedra that share corners with two equivalent OLiFe3 tetrahedra and a cornercorner with one FLi2Fe2 trigonal pyramid. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Fe2+ atoms. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Fe2+ atoms. In the second F1- site, F1- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Fe2+ atoms. In the third F1- site, F1- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Fe2+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Fe2+ atoms. In the fifth F1- site, F1- is bonded to two Li1+ and two equivalent Fe2+ atoms to form distorted FLi2Fe2 trigonal pyramids that share a cornercorner with one OLiFe3 tetrahedra and edges with two equivalent FLi2Fe2 trigonal pyramids. In the sixth F1- site, F1- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Fe2+ atoms. In the seventh F1- site, F1- is bonded to two Li1+ and two Fe2+ atoms to form distorted FLi2Fe2 trigonal pyramids that share a cornercorner with one OLiFe3 tetrahedra, a cornercorner with one FLi2Fe2 trigonal pyramid, and edges with two FLi2Fe2 trigonal pyramids. In the eighth F1- site, F1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Fe2+ atoms. In the ninth F1- site, F1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two equivalent Fe2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Fe3OF7 by Materials Project

Li3Fe3OF7 is Spinel-derived structured and crystallizes in the monoclinic Cc 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 corners with three equivalent LiF6 octahedra and corners with nine FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are a spread of Li–F bond distances ranging from 1.99–2.03 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six LiF4 tetrahedra and edges with six FeOF5 octahedra. There are a spread of Li–F bond distances ranging from 2.04–2.18 Å. In the third Li1+ site, Li1+ is bonded to one O2- and three F1- atoms to form LiOF3 tetrahedra that share corners with three equivalent LiF6 octahedra and corners with nine FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 51–61°. The Li–O bond length is 1.95 Å. There are a spread of Li–F bond distances ranging from 1.94–2.04 Å. There are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with six LiF4 tetrahedra, edges with two equivalent LiF6 octahedra, and edges with four FeOF5 octahedra. The Fe–O bond length is 1.97 Å. There are a spread of Fe–F bond distances ranging from 2.06–2.23 Å. In the second Fe2+ site, Fe2+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with six LiF4 tetrahedra, edges with two equivalent LiF6 octahedra, and edges with four FeOF5 octahedra. The Fe–O bond length is 1.97 Å. There are a spread of Fe–F bond distances ranging from 2.12–2.20 Å. In the third Fe2+ site, Fe2+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with six LiF4 tetrahedra, edges with two equivalent LiF6 octahedra, and edges with four FeOF5 octahedra. The Fe–O bond length is 2.06 Å. There are a spread of Fe–F bond distances ranging from 2.09–2.23 Å. O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Fe2+ atoms. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Fe2+ atoms. In the second F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Fe2+ atoms. In the third F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Fe2+ atoms. In the fourth F1- site, F1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Fe2+ atoms. In the fifth F1- site, F1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Fe2+ atoms. In the sixth F1- site, F1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Fe2+ atoms. In the seventh F1- site, F1- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Fe2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Fe3OF8 by Materials Project

Li4Fe3OF8 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and 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 in a 4-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.89–2.52 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.76–2.36 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one Fe2+ and six F1- atoms. The Li–Fe bond length is 2.45 Å. There are a spread of Li–F bond distances ranging from 1.79–2.59 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Li–O bond length is 1.94 Å. There are a spread of Li–F bond distances ranging from 1.86–2.33 Å. There are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a 1-coordinate geometry to one Li1+, two equivalent O2-, and five F1- atoms. There are one shorter (2.24 Å) and one longer (2.43 Å) Fe–O bond lengths. There are a spread of Fe–F bond distances ranging from 1.97–2.64 Å. In the second Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to two equivalent O2- and four F1- atoms. There are one shorter (2.17 Å) and one longer (2.24 Å) Fe–O bond lengths. There are a spread of Fe–F bond distances ranging from 1.90–2.50 Å. In the third Fe2+ site, Fe2+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Fe–F bond distances ranging from 1.85–2.07 Å. O2- is bonded in a 1-coordinate geometry to one Li1+ and four Fe2+ atoms. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to four Li1+ and one Fe2+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two Li1+ and two equivalent Fe2+ atoms. In the third F1- site, F1- is bonded in a 5-coordinate geometry to three Li1+ and two equivalent Fe2+ atoms. In the fourth F1- site, F1- is bonded in a 5-coordinate geometry to three Li1+ and two equivalent Fe2+ atoms. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to three Li1+ atoms. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to one Li1+ and three Fe2+ atoms. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to three Li1+ and three Fe2+ atoms. In the eighth F1- site, F1- is bonded in a 4-coordinate geometry to four Li1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6FeO5F by Materials Project

Li6FeO5F crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Li sites. In the first Li site, Li is bonded to three O and one F atom to form distorted LiO3F tetrahedra that share corners with two FeO4 tetrahedra, corners with five LiO3F trigonal pyramids, and edges with three LiO3F trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.90–2.05 Å. The Li–F bond length is 1.99 Å. In the second Li site, Li is bonded to four O atoms to form LiO4 trigonal pyramids that share corners with three equivalent FeO4 tetrahedra, corners with five LiO3F trigonal pyramids, an edgeedge with one LiO3F tetrahedra, and an edgeedge with one LiO3F trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.93–2.06 Å. In the third Li site, Li is bonded to three O and one F atom to form LiO3F trigonal pyramids that share corners with three equivalent FeO4 tetrahedra, corners with five LiO4 trigonal pyramids, edges with two LiO3F tetrahedra, and an edgeedge with one LiO3F trigonal pyramid. There is two shorter (1.97 Å) and one longer (1.98 Å) Li–O bond length. The Li–F bond length is 2.10 Å. In the fourth Li site, Li is bonded in a distorted rectangular see-saw-like geometry to three O and one F atom. There is one shorter (1.96 Å) and two longer (1.98 Å) Li–O bond length. The Li–F bond length is 2.03 Å. In the fifth Li site, Li is bonded to three O and one F atom to form distorted LiO3F trigonal pyramids that share corners with two FeO4 tetrahedra, corners with three equivalent LiO3F tetrahedra, a cornercorner with one LiO3F trigonal pyramid, and edges with three LiO3F trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.94–2.04 Å. The Li–F bond length is 1.90 Å. In the sixth Li site, Li is bonded to three O and one F atom to form distorted LiO3F trigonal pyramids that share corners with two LiO3F tetrahedra, corners with five LiO4 trigonal pyramids, an edgeedge with one LiO3F tetrahedra, an edgeedge with one FeO4 tetrahedra, and an edgeedge with one LiO3F trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.90–2.00 Å. The Li–F bond length is 1.91 Å. In the seventh Li site, Li is bonded to three O and one F atom to form distorted LiO3F tetrahedra that share corners with two FeO4 tetrahedra, corners with three equivalent LiO3F tetrahedra, corners with four LiO3F trigonal pyramids, and edges with three LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.90–2.05 Å. The Li–F bond length is 1.98 Å. In the eighth Li site, Li is bonded to three O and one F atom to form distorted LiO3F tetrahedra that share corners with two FeO4 tetrahedra, corners with three equivalent LiO3F tetrahedra, corners with five LiO3F trigonal pyramids, and edges with three LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.95–2.08 Å. The Li–F bond length is 1.90 Å. In the ninth Li site, Li is bonded to three O and one F atom to form LiO3F trigonal pyramids that share corners with three equivalent FeO4 tetrahedra, corners with five LiO4 trigonal pyramids, an edgeedge with one LiO3F tetrahedra, and an edgeedge with one LiO3F trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.95–2.00 Å. The Li–F bond length is 2.11 Å. In the tenth Li site, Li is bonded to four O atoms to form LiO4 trigonal pyramids that share corners with three equivalent FeO4 tetrahedra, corners with five LiO3F trigonal pyramids, edges with two LiO3F tetrahedra, and an edgeedge with one LiO3F trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.92–2.02 Å. In the eleventh Li site, Li is bonded to three O and one F atom to form distorted LiO3F trigonal pyramids that share corners with three LiO3F tetrahedra, corners with five LiO4 trigonal pyramids, an edgeedge with one FeO4 tetrahedra, edges with two LiO3F tetrahedra, and an edgeedge with one LiO3F trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.90–1.97 Å. The Li–F bond length is 1.91 Å. In the twelfth Li site, Li is bonded to three O and one F atom to form distorted LiO3F trigonal pyramids that share corners with two FeO4 tetrahedra, corners with six LiO3F tetrahedra, a cornercorner with one LiO3F trigonal pyramid, and edges with three LiO4 trigonal pyramids. There is two shorter (1.92 Å) and one longer (1.93 Å) Li–O bond length. The Li–F bond length is 2.04 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with three LiO3F tetrahedra, corners with eight LiO4 trigonal pyramids, and an edgeedge with one LiO3F trigonal pyramid. There are a spread of Fe–O bond distances ranging from 1.79–1.83 Å. In the second Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with three LiO3F tetrahedra, corners with eight LiO3F trigonal pyramids, and an edgeedge with one LiO3F trigonal pyramid. There are a spread of Fe–O bond distances ranging from 1.79–1.82 Å. There are ten inequivalent O sites. In the first O site, O is bonded to four Li and one Fe atom to form distorted OLi4Fe trigonal bipyramids that share corners with two equivalent FLi5 trigonal bipyramids, corners with three OLi4Fe trigonal bipyramids, corners with four OLi3Fe trigonal pyramids, an edgeedge with one FLi5 trigonal bipyramid, and edges with two OLi5 trigonal bipyramids. In the second O site, O is bonded to four Li and one Fe atom to form distorted OLi4Fe trigonal bipyramids that share corners with two equivalent FLi5 trigonal bipyramids, corners with three OLi5 trigonal bipyramids, corners with four OLi3Fe trigonal pyramids, an edgeedge with one FLi5 trigonal bipyramid, and edges with two OLi5 trigonal bipyramids. In the third O site, O is bonded to three Li and one Fe atom to form distorted OLi3Fe trigonal pyramids that share corners with five OLi4Fe trigonal bipyramids, corners with three equivalent OLi3Fe trigonal pyramids, an edgeedge with one OLi5 trigonal bipyramid, and an edgeedge with one FLi5 trigonal bipyramid. In the fourth O site, O is bonded to three Li and one Fe atom to form OLi3Fe trigonal pyramids that share corners with five OLi4Fe trigonal bipyramids, corners with three equivalent OLi3Fe trigonal pyramids, an edgeedge with one OLi5 trigonal bipyramid, and an edgeedge with one FLi5 trigonal bipyramid. In the fifth O site, O is bonded to five Li atoms to form distorted OLi5 trigonal bipyramids that share corners with two equivalent FLi5 trigonal bipyramids, corners with three OLi4Fe trigonal bipyramids, an edgeedge with one FLi5 trigonal bipyramid, edges with two OLi4Fe trigonal bipyramids, and edges with two OLi3Fe trigonal pyramids. In the sixth O site, O is bonded to three Li and one Fe atom to form OLi3Fe trigonal pyramids that share corners with five OLi4Fe trigonal bipyramids, corners with three equivalent OLi3Fe trigonal pyramids, an edgeedge with one OLi5 trigonal bipyramid, and an edgeedge with one FLi5 trigonal bipyramid. In the seventh O site, O is bonded to four Li and one Fe atom to form OLi4Fe trigonal bipyramids that share a cornercorner with one FLi5 trigonal bipyramid, corners with two OLi4Fe trigonal bipyramids, corners with six OLi3Fe trigonal pyramids, an edgeedge with one FLi5 trigonal bipyramid, and edges with two OLi5 trigonal bipyramids. In the eighth O site, O is bonded to five Li atoms to form distorted OLi5 trigonal bipyramids that share corners with two equivalent FLi5 trigonal bipyramids, corners with three OLi4Fe trigonal bipyramids, an edgeedge with one FLi5 trigonal bipyramid, edges with two OLi4Fe trigonal bipyramids, and edges with two OLi3Fe trigonal pyramids. In the ninth O site, O is bonded to four Li and one Fe atom to form OLi4Fe trigonal bipyramids that share a cornercorner with one FLi5 trigonal bipyramid, corners with two OLi4Fe trigonal bipyramids, corners with six OLi3Fe trigonal pyramids, an edgeedge with one FLi5 trigonal bipyramid, and edges with two OLi5 trigonal bipyramids. In the tenth O site, O is bonded to three Li and one Fe atom to form OLi3Fe trigonal pyramids that share corners with five OLi4Fe trigonal bipyramids, corners with three equivalent OLi3Fe trigonal pyramids, an edgeedge with one OLi5 trigonal bipyramid, and an edgeedge with one FLi5 trigonal bipyramid. There are two inequivalent F sites. In the first F site, F is bonded to five Li atoms to form distorted FLi5 trigonal bipyramids that share corners with five OLi5 trigonal bipyramids, edges with three OLi4Fe trigonal bipyramids, and edges with two OLi3Fe trigonal pyramids. In the second F site, F is bonded to five Li atoms to form distorted FLi5 trigonal bipyramids that share corners with five OLi5 trigonal bipyramids, edges with three OLi4Fe trigonal bipyramids, and edges with two OLi3Fe trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiFe5O5F by Materials Project

LiFe5O5F crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Li1+ is bonded to two O2- and three equivalent F1- atoms to form LiO2F3 trigonal bipyramids that share corners with two FeO5 trigonal bipyramids, corners with six equivalent LiO2F3 trigonal bipyramids, and edges with six FeO4F trigonal bipyramids. There are one shorter (2.17 Å) and one longer (2.18 Å) Li–O bond lengths. There are one shorter (2.04 Å) and two longer (2.07 Å) Li–F bond lengths. There are five inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO2F3 trigonal bipyramid, corners with seven FeO5 trigonal bipyramids, and edges with six FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.00–2.29 Å. In the second Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO2F3 trigonal bipyramid, corners with seven FeO5 trigonal bipyramids, and edges with six FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.00–2.28 Å. In the third Fe2+ site, Fe2+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.02–2.25 Å. In the fourth Fe2+ site, Fe2+ is bonded to four O2- and one F1- atom to form FeO4F trigonal bipyramids that share corners with eight FeO5 trigonal bipyramids, edges with three equivalent LiO2F3 trigonal bipyramids, and edges with three equivalent FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.02–2.23 Å. The Fe–F bond length is 2.24 Å. In the fifth Fe2+ site, Fe2+ is bonded to four O2- and one F1- atom to form FeO4F trigonal bipyramids that share corners with eight FeO5 trigonal bipyramids, edges with three equivalent LiO2F3 trigonal bipyramids, and edges with three equivalent FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.02–2.23 Å. The Fe–F bond length is 2.24 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to five Fe2+ atoms to form a mixture of edge and corner-sharing OFe5 trigonal bipyramids. In the second O2- site, O2- is bonded to one Li1+ and four Fe2+ atoms to form OLiFe4 trigonal bipyramids that share corners with eight OFe5 trigonal bipyramids, edges with three equivalent OFe5 trigonal bipyramids, and edges with three equivalent FLi3Fe2 trigonal bipyramids. In the third O2- site, O2- is bonded to one Li1+ and four Fe2+ atoms to form OLiFe4 trigonal bipyramids that share corners with eight OFe5 trigonal bipyramids, edges with three equivalent OFe5 trigonal bipyramids, and edges with three equivalent FLi3Fe2 trigonal bipyramids. In the fourth O2- site, O2- is bonded to five Fe2+ atoms to form OFe5 trigonal bipyramids that share a cornercorner with one FLi3Fe2 trigonal bipyramid, corners with seven OFe5 trigonal bipyramids, and edges with six OFe5 trigonal bipyramids. In the fifth O2- site, O2- is bonded to five Fe2+ atoms to form OFe5 trigonal bipyramids that share a cornercorner with one FLi3Fe2 trigonal bipyramid, corners with seven OFe5 trigonal bipyramids, and edges with six OFe5 trigonal bipyramids. F1- is bonded to three equivalent Li1+ and two Fe2+ atoms to form FLi3Fe2 trigonal bipyramids that share corners with two OFe5 trigonal bipyramids, corners with six equivalent FLi3Fe2 trigonal bipyramids, and edges with six OLiFe4 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiFeOF by Materials Project

LiFeOF is alpha Po-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Li1+ is bonded to two equivalent O2- and four equivalent F1- atoms to form LiO2F4 octahedra that share corners with six equivalent LiO2F4 octahedra, edges with four equivalent LiO2F4 octahedra, and edges with eight equivalent FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are one shorter (2.22 Å) and one longer (2.29 Å) Li–O bond lengths. All Li–F bond lengths are 2.10 Å. Fe2+ is bonded to four equivalent O2- and two equivalent F1- atoms to form FeO4F2 octahedra that share corners with six equivalent FeO4F2 octahedra, edges with four equivalent FeO4F2 octahedra, and edges with eight equivalent LiO2F4 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Fe–O bond lengths are 2.10 Å. There are one shorter (2.25 Å) and one longer (2.26 Å) Fe–F bond lengths. O2- is bonded to two equivalent Li1+ and four equivalent Fe2+ atoms to form OLi2Fe4 octahedra that share corners with six equivalent OLi2Fe4 octahedra, edges with four equivalent OLi2Fe4 octahedra, and edges with eight equivalent FLi4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. F1- is bonded to four equivalent Li1+ and two equivalent Fe2+ atoms to form FLi4Fe2 octahedra that share corners with six equivalent FLi4Fe2 octahedra, edges with four equivalent FLi4Fe2 octahedra, and edges with eight equivalent OLi2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3FeOF3 by Materials Project

Li3FeOF3 is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six LiF6 octahedra, edges with two equivalent FeO3F3 octahedra, and edges with ten LiF6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Li–F bond distances ranging from 2.01–2.12 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two FeO3F3 octahedra, corners with four LiF6 octahedra, and edges with twelve LiF6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Li–F bond distances ranging from 2.00–2.14 Å. In the third Li1+ site, Li1+ is bonded to four O2- and two F1- atoms to form LiO4F2 octahedra that share corners with two LiF6 octahedra, corners with four FeO3F3 octahedra, edges with six LiO4F2 octahedra, and edges with six FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are two shorter (2.10 Å) and two longer (2.12 Å) Li–O bond lengths. There are one shorter (2.26 Å) and one longer (2.27 Å) Li–F bond lengths. In the fourth Li1+ site, Li1+ is bonded to one O2- and five F1- atoms to form LiOF5 octahedra that share corners with three LiF6 octahedra, corners with three FeO3F3 octahedra, edges with three equivalent FeO3F3 octahedra, and edges with nine LiF6 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. The Li–O bond length is 2.02 Å. There are a spread of Li–F bond distances ranging from 2.11–2.16 Å. In the fifth Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six LiF6 octahedra, edges with two equivalent FeO3F3 octahedra, and edges with ten LiF6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Li–F bond distances ranging from 2.02–2.11 Å. In the sixth Li1+ site, Li1+ is bonded to one O2- and five F1- atoms to form LiOF5 octahedra that share corners with three LiF6 octahedra, corners with three FeO3F3 octahedra, edges with three equivalent FeO3F3 octahedra, and edges with nine LiF6 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. The Li–O bond length is 2.02 Å. There are a spread of Li–F bond distances ranging from 2.12–2.17 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to three O2- and three F1- atoms to form FeO3F3 octahedra that share corners with six LiF6 octahedra, edges with four FeO3F3 octahedra, and edges with eight LiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Fe–O bond distances ranging from 2.05–2.14 Å. There are one shorter (2.23 Å) and two longer (2.25 Å) Fe–F bond lengths. In the second Fe2+ site, Fe2+ is bonded to three O2- and three F1- atoms to form FeO3F3 octahedra that share corners with six LiF6 octahedra, edges with four FeO3F3 octahedra, and edges with eight LiF6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Fe–O bond distances ranging from 2.05–2.14 Å. There are two shorter (2.24 Å) and one longer (2.25 Å) Fe–F bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Fe2+ atoms to form OLi3Fe3 octahedra that share corners with two equivalent OLi3Fe3 octahedra, corners with four FLi5Fe octahedra, edges with five OLi3Fe3 octahedra, and edges with seven FLi4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the second O2- site, O2- is bonded to three Li1+ and three Fe2+ atoms to form OLi3Fe3 octahedra that share corners with two equivalent OLi3Fe3 octahedra, corners with four FLi6 octahedra, edges with five OLi3Fe3 octahedra, and edges with seven FLi5Fe octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded to six Li1+ atoms to form FLi6 octahedra that share a cornercorner with one OLi3Fe3 octahedra, corners with five FLi5Fe octahedra, and edges with twelve FLi6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second F1- site, F1- is bonded to five Li1+ and one Fe2+ atom to form FLi5Fe octahedra that share a cornercorner with one OLi3Fe3 octahedra, corners with five FLi6 octahedra, edges with two equivalent OLi3Fe3 octahedra, and edges with ten FLi6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the third F1- site, F1- is bonded to four Li1+ and two equivalent Fe2+ atoms to form FLi4Fe2 octahedra that share corners with two equivalent OLi3Fe3 octahedra, corners with four FLi6 octahedra, edges with five OLi3Fe3 octahedra, and edges with seven FLi4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the fourth F1- site, F1- is bonded to six Li1+ atoms to form FLi6 octahedra that share a cornercorner with one OLi3Fe3 octahedra, corners with five FLi6 octahedra, and edges with twelve FLi6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fifth F1- site, F1- is bonded to five Li1+ and one Fe2+ atom to form FLi5Fe octahedra that share a cornercorner with one OLi3Fe3 octahedra, corners with five FLi5Fe octahedra, edges with two equivalent OLi3Fe3 octahedra, and edges with ten FLi6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the sixth F1- site, F1- is bonded to four Li1+ and two equivalent Fe2+ atoms to form FLi4Fe2 octahedra that share corners with two equivalent OLi3Fe3 octahedra, corners with four FLi5Fe octahedra, edges with five OLi3Fe3 octahedra, and edges with seven FLi6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4FeOF5 by Materials Project

Li4FeOF5 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to one O2- and five F1- atoms to form LiOF5 octahedra that share corners with two equivalent LiOF5 octahedra, corners with two equivalent FeOF5 octahedra, edges with two equivalent FeOF5 octahedra, and edges with eight LiOF5 octahedra. The corner-sharing octahedra tilt angles range from 8–13°. The Li–O bond length is 1.98 Å. There are a spread of Li–F bond distances ranging from 2.02–2.25 Å. In the second Li1+ site, Li1+ is bonded to one O2- and five F1- atoms to form LiOF5 octahedra that share corners with two equivalent LiOF5 octahedra, corners with two equivalent FeOF5 octahedra, edges with two equivalent FeOF5 octahedra, and edges with eight LiOF5 octahedra. The corner-sharing octahedra tilt angles range from 11–14°. The Li–O bond length is 2.04 Å. There are a spread of Li–F bond distances ranging from 2.02–2.15 Å. In the third Li1+ site, Li1+ is bonded to one O2- and five F1- atoms to form LiOF5 octahedra that share corners with six LiOF5 octahedra, edges with three equivalent FeOF5 octahedra, and edges with six LiOF5 octahedra. The corner-sharing octahedra tilt angles range from 5–16°. The Li–O bond length is 2.05 Å. There are a spread of Li–F bond distances ranging from 2.01–2.22 Å. In the fourth Li1+ site, Li1+ is bonded to one O2- and five F1- atoms to form LiOF5 octahedra that share corners with two equivalent LiOF5 octahedra, corners with two equivalent FeOF5 octahedra, edges with two equivalent FeOF5 octahedra, and edges with eight LiOF5 octahedra. The corner-sharing octahedra tilt angles range from 4–16°. The Li–O bond length is 1.94 Å. There are a spread of Li–F bond distances ranging from 1.94–2.25 Å. Fe3+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with six LiOF5 octahedra and edges with nine LiOF5 octahedra. The corner-sharing octahedra tilt angles range from 4–14°. The Fe–O bond length is 1.81 Å. There are a spread of Fe–F bond distances ranging from 2.02–2.11 Å. O2- is bonded to four Li1+ and one Fe3+ atom to form OLi4Fe square pyramids that share corners with nine FLi4Fe square pyramids and edges with eight FLi4Fe square pyramids. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded to four Li1+ and one Fe3+ atom to form FLi4Fe square pyramids that share a cornercorner with one OLi4Fe square pyramid, corners with eight FLi4Fe square pyramids, edges with two equivalent OLi4Fe square pyramids, and edges with six FLi4Fe square pyramids. In the second F1- site, F1- is bonded to four Li1+ and one Fe3+ atom to form FLi4Fe square pyramids that share a cornercorner with one OLi4Fe square pyramid, corners with eight FLi4Fe square pyramids, edges with two equivalent OLi4Fe square pyramids, and edges with six FLi4Fe square pyramids. In the third F1- site, F1- is bonded to four Li1+ and one Fe3+ atom to form FLi4Fe square pyramids that share corners with three equivalent OLi4Fe square pyramids, corners with six FLi4Fe square pyramids, an edgeedge with one OLi4Fe square pyramid, and edges with seven FLi4Fe square pyramids. In the fourth F1- site, F1- is bonded to four Li1+ and one Fe3+ atom to form FLi4Fe square pyramids that share corners with three equivalent OLi4Fe square pyramids, corners with six FLi4Fe square pyramids, an edgeedge with one OLi4Fe square pyramid, and edges with seven FLi4Fe square pyramids. In the fifth F1- site, F1- is bonded to four Li1+ and one Fe3+ atom to form FLi4Fe square pyramids that share a cornercorner with one OLi4Fe square pyramid, corners with eight FLi4Fe square pyramids, edges with two equivalent OLi4Fe square pyramids, and edges with six FLi4Fe square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiFe2OF5 by Materials Project

LiFe2OF5 is Hydrophilite-derived structured and 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 one O2- and five F1- atoms to form LiOF5 octahedra that share corners with eight FeOF5 octahedra and edges with two FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. The Li–O bond length is 2.04 Å. There are a spread of Li–F bond distances ranging from 2.06–2.14 Å. In the second Li1+ site, Li1+ is bonded to one O2- and five F1- atoms to form LiOF5 octahedra that share corners with eight FeOF5 octahedra and edges with two FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. The Li–O bond length is 2.04 Å. There are a spread of Li–F bond distances ranging from 2.06–2.14 Å. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with four equivalent LiOF5 octahedra, corners with four equivalent FeOF5 octahedra, an edgeedge with one LiOF5 octahedra, and an edgeedge with one FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 40–54°. The Fe–O bond length is 1.86 Å. There are a spread of Fe–F bond distances ranging from 2.01–2.09 Å. In the second Fe3+ site, Fe3+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with four equivalent LiOF5 octahedra, corners with four equivalent FeOF5 octahedra, an edgeedge with one LiOF5 octahedra, and an edgeedge with one FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 41–52°. The Fe–O bond length is 1.86 Å. There are a spread of Fe–F bond distances ranging from 2.01–2.08 Å. In the third Fe3+ site, Fe3+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with four equivalent LiOF5 octahedra, corners with four equivalent FeOF5 octahedra, an edgeedge with one LiOF5 octahedra, and an edgeedge with one FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 40–52°. The Fe–O bond length is 1.86 Å. There are a spread of Fe–F bond distances ranging from 2.01–2.08 Å. In the fourth Fe3+ site, Fe3+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with four equivalent LiOF5 octahedra, corners with four equivalent FeOF5 octahedra, an edgeedge with one LiOF5 octahedra, and an edgeedge with one FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 41–54°. The Fe–O bond length is 1.86 Å. There are a spread of Fe–F bond distances ranging from 2.01–2.09 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe3+ atoms. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe3+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two Fe3+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe3+ atoms. In the fourth F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two Fe3+ atoms. In the fifth F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two Fe3+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe3+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe3+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe3+ atoms. In the ninth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe3+ atoms. In the tenth F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4FeO3F by Materials Project

Li4FeO3F crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to three O2- and one F1- atom to form LiO3F tetrahedra that share corners with four equivalent FeO3F tetrahedra, corners with six LiO3F tetrahedra, and edges with three LiO3F tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–1.95 Å. The Li–F bond length is 2.04 Å. In the second Li1+ site, Li1+ is bonded to three O2- and one F1- atom to form distorted LiO3F tetrahedra that share corners with four equivalent FeO3F tetrahedra, corners with six LiO3F tetrahedra, and edges with three LiO3F tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.07 Å. The Li–F bond length is 2.10 Å. Fe3+ is bonded to three O2- and one F1- atom to form FeO3F tetrahedra that share corners with sixteen LiO3F tetrahedra. All Fe–O bond lengths are 1.87 Å. The Fe–F bond length is 2.12 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and one Fe3+ atom to form distorted corner-sharing OLi4Fe trigonal bipyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Fe3+ atom. F1- is bonded in a 5-coordinate geometry to four Li1+ and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2FeO2F by Materials Project

Li2FeO2F is Caswellsilverite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- and two equivalent F1- atoms to form LiO4F2 octahedra that share corners with two equivalent FeO5F octahedra, corners with four LiO4F2 octahedra, edges with five equivalent FeO5F octahedra, and edges with seven LiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Li–O bond distances ranging from 2.05–2.16 Å. There are one shorter (2.10 Å) and one longer (2.21 Å) Li–F bond lengths. In the second Li1+ site, Li1+ is bonded to three O2- and three equivalent F1- atoms to form LiO3F3 octahedra that share corners with six LiO4F2 octahedra, edges with five equivalent FeO5F octahedra, and edges with seven LiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Li–O bond distances ranging from 2.09–2.17 Å. There are one shorter (1.99 Å) and two longer (2.06 Å) Li–F bond lengths. Fe3+ is bonded to five O2- and one F1- atom to form FeO5F octahedra that share corners with two equivalent LiO4F2 octahedra, corners with four equivalent FeO5F octahedra, edges with two equivalent FeO5F octahedra, and edges with ten LiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Fe–O bond distances ranging from 1.97–2.07 Å. The Fe–F bond length is 2.25 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three equivalent Fe3+ atoms to form OLi3Fe3 octahedra that share corners with six OLi3Fe3 octahedra, edges with five equivalent FLi5Fe octahedra, and edges with seven OLi3Fe3 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. In the second O2- site, O2- is bonded to four Li1+ and two equivalent Fe3+ atoms to form OLi4Fe2 octahedra that share corners with two equivalent FLi5Fe octahedra, corners with four OLi3Fe3 octahedra, edges with five equivalent FLi5Fe octahedra, and edges with seven OLi3Fe3 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. F1- is bonded to five Li1+ and one Fe3+ atom to form FLi5Fe octahedra that share corners with two equivalent OLi4Fe2 octahedra, corners with four equivalent FLi5Fe octahedra, edges with two equivalent FLi5Fe octahedra, and edges with ten OLi3Fe3 octahedra. The corner-sharing octahedra tilt angles range from 1–5°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2FeO2F by Materials Project

Li2FeO2F is beta Polonium-derived structured and crystallizes in the monoclinic C2/c 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 two equivalent F1- atoms to form LiO4F2 octahedra that share corners with two equivalent LiO4F2 octahedra, corners with four equivalent FeO4F2 octahedra, edges with four equivalent FeO4F2 octahedra, and edges with eight LiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are two shorter (2.05 Å) and two longer (2.18 Å) Li–O bond lengths. Both Li–F bond lengths are 2.20 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 two equivalent LiO4F2 octahedra, corners with four equivalent FeO4F2 octahedra, edges with four equivalent FeO4F2 octahedra, and edges with eight LiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are two shorter (2.09 Å) and two longer (2.10 Å) Li–O bond lengths. Both Li–F bond lengths are 2.31 Å. In the third Li1+ site, Li1+ is bonded to four O2- and two equivalent F1- atoms to form LiO4F2 octahedra that share corners with two equivalent LiO4F2 octahedra, corners with four equivalent FeO4F2 octahedra, edges with four equivalent FeO4F2 octahedra, and edges with eight LiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are two shorter (2.14 Å) and two longer (2.18 Å) Li–O bond lengths. Both Li–F bond lengths are 2.19 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- and two equivalent F1- atoms to form LiO4F2 octahedra that share corners with six LiO4F2 octahedra, edges with six LiO4F2 octahedra, and edges with six equivalent FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are two shorter (2.14 Å) and two longer (2.16 Å) Li–O bond lengths. Both Li–F bond lengths are 2.13 Å. Fe3+ is bonded to four O2- and two equivalent F1- atoms to form FeO4F2 octahedra that share corners with six LiO4F2 octahedra, edges with three equivalent FeO4F2 octahedra, and edges with nine LiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of Fe–O bond distances ranging from 1.96–2.01 Å. There are one shorter (2.19 Å) and one longer (2.21 Å) Fe–F bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two equivalent Fe3+ atoms to form OLi4Fe2 octahedra that share corners with two equivalent FLi4Fe2 octahedra, corners with four OLi4Fe2 octahedra, edges with five equivalent FLi4Fe2 octahedra, and edges with seven OLi4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. In the second O2- site, O2- is bonded to four Li1+ and two equivalent Fe3+ atoms to form OLi4Fe2 octahedra that share corners with two equivalent FLi4Fe2 octahedra, corners with four OLi4Fe2 octahedra, edges with five equivalent FLi4Fe2 octahedra, and edges with seven OLi4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. F1- is bonded to four Li1+ and two equivalent Fe3+ atoms to form FLi4Fe2 octahedra that share corners with two equivalent FLi4Fe2 octahedra, corners with four OLi4Fe2 octahedra, edges with two equivalent FLi4Fe2 octahedra, and edges with ten OLi4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6Fe(OF)3 by Materials Project

Li6Fe(OF)3 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Li1+ is bonded to two equivalent O2- and two equivalent F1- atoms to form a mixture of distorted edge and corner-sharing LiO2F2 trigonal pyramids. Both Li–O bond lengths are 1.96 Å. There is one shorter (1.94 Å) and one longer (1.95 Å) Li–F bond length. Fe3+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent O2- atoms. All Fe–O bond lengths are 1.86 Å. O2- is bonded to four equivalent Li1+ and one Fe3+ atom to form distorted corner-sharing OLi4Fe trigonal bipyramids. F1- is bonded in a 4-coordinate geometry to four equivalent Li1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiFeOF2 by Materials Project

LiFeOF2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to two O2- and two F1- atoms to form LiO2F2 tetrahedra that share corners with seven FeO2F4 octahedra and corners with two equivalent LiO2F2 tetrahedra. The corner-sharing octahedra tilt angles range from 54–70°. There is one shorter (1.93 Å) and one longer (1.99 Å) Li–O bond length. Both Li–F bond lengths are 1.94 Å. In the second Li1+ site, Li1+ is bonded to two O2- and two F1- atoms to form LiO2F2 tetrahedra that share corners with seven FeO3F3 octahedra and corners with two equivalent LiOF3 tetrahedra. The corner-sharing octahedra tilt angles range from 51–70°. There is one shorter (1.88 Å) and one longer (2.02 Å) Li–O bond length. There is one shorter (1.92 Å) and one longer (1.96 Å) Li–F bond length. In the third Li1+ site, Li1+ is bonded to two O2- and two F1- atoms to form LiO2F2 tetrahedra that share corners with seven FeO2F4 octahedra and corners with two equivalent LiO2F2 tetrahedra. The corner-sharing octahedra tilt angles range from 53–68°. There is one shorter (1.95 Å) and one longer (2.01 Å) Li–O bond length. There is one shorter (1.90 Å) and one longer (1.93 Å) Li–F bond length. In the fourth Li1+ site, Li1+ is bonded to one O2- and three F1- atoms to form LiOF3 tetrahedra that share corners with seven FeO2F4 octahedra and corners with two equivalent LiO2F2 tetrahedra. The corner-sharing octahedra tilt angles range from 55–70°. The Li–O bond length is 2.01 Å. There are a spread of Li–F bond distances ranging from 1.89–2.00 Å. In the fifth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with seven FeO3F3 octahedra and corners with two equivalent LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–64°. There are a spread of Li–F bond distances ranging from 1.90–1.96 Å. In the sixth Li1+ site, Li1+ is bonded to one O2- and three F1- atoms to form LiOF3 tetrahedra that share corners with seven FeO2F4 octahedra and corners with two equivalent LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–61°. The Li–O bond length is 1.97 Å. There are a spread of Li–F bond distances ranging from 1.94–1.96 Å. In the seventh Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with seven FeO2F4 octahedra and corners with two equivalent LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Li–F bond distances ranging from 1.87–1.93 Å. In the eighth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with seven FeO2F4 octahedra and corners with two equivalent LiOF3 tetrahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Li–F bond distances ranging from 1.89–2.01 Å. There are eight inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to two O2- and four F1- atoms to form distorted FeO2F4 octahedra that share corners with eight LiO2F2 tetrahedra and edges with three FeO3F3 octahedra. There is one shorter (1.86 Å) and one longer (1.99 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 1.94–2.32 Å. In the second Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form FeO3F3 octahedra that share corners with six LiO2F2 tetrahedra and edges with five FeO2F4 octahedra. There are a spread of Fe–O bond distances ranging from 1.86–2.00 Å. There are a spread of Fe–F bond distances ranging from 2.05–2.25 Å. In the third Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form FeO3F3 octahedra that share corners with six LiO2F2 tetrahedra and edges with five FeO2F4 octahedra. There are a spread of Fe–O bond distances ranging from 1.86–1.99 Å. There are a spread of Fe–F bond distances ranging from 2.08–2.25 Å. In the fourth Fe3+ site, Fe3+ is bonded to two O2- and four F1- atoms to form distorted FeO2F4 octahedra that share corners with eight LiO2F2 tetrahedra and edges with three FeO3F3 octahedra. There is one shorter (1.88 Å) and one longer (2.01 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 1.94–2.28 Å. In the fifth Fe3+ site, Fe3+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with eight LiO2F2 tetrahedra and edges with three FeO4F2 octahedra. The Fe–O bond length is 1.95 Å. There are a spread of Fe–F bond distances ranging from 1.92–2.16 Å. In the sixth Fe3+ site, Fe3+ is bonded to four O2- and two F1- atoms to form distorted FeO4F2 octahedra that share corners with six LiO2F2 tetrahedra and edges with five FeOF5 octahedra. There are a spread of Fe–O bond distances ranging from 1.87–2.07 Å. There are one shorter (2.06 Å) and one longer (2.37 Å) Fe–F bond lengths. In the seventh Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form FeO3F3 octahedra that share corners with six LiO2F2 tetrahedra and edges with five FeOF5 octahedra. There is two shorter (1.94 Å) and one longer (2.00 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.10–2.16 Å. In the eighth Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form FeO3F3 octahedra that share corners with eight LiO2F2 tetrahedra and edges with three FeO4F2 octahedra. There are a spread of Fe–O bond distances ranging from 1.90–2.11 Å. There are a spread of Fe–F bond distances ranging from 1.99–2.14 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three Fe3+ atoms to form corner-sharing OLiFe3 tetrahedra. In the second O2- site, O2- is bonded to one Li1+ and three Fe3+ atoms to form corner-sharing OLiFe3 tetrahedra. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two Fe3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two Fe3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe3+ atoms. In the sixth O2- site, O2- is bonded to one Li1+ and three Fe3+ atoms to form distorted corner-sharing OLiFe3 tetrahedra. In the seventh O2- site, O2- is bonded to one Li1+ and three Fe3+ atoms to form distorted corner-sharing OLiFe3 tetrahedra. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Fe3+ atoms. There are sixteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Fe3+ atom. In the second F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Fe3+ atom. In the third F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Fe3+ atom. In the fourth F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two Fe3+ atoms. In the fifth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Fe3+ atom. In the sixth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Fe3+ atom. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Fe3+ atoms. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Fe3+ atoms. In the ninth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Fe3+ atom. In the tenth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe3+ atoms. In the eleventh F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe3+ atoms. In the twelfth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Fe3+ atoms. In the thirteenth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Fe3+ atom. In the fourteenth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Fe3+ atoms. In the fifteenth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Fe3+ atoms. In the sixteenth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Fe3O3F5 by Materials Project

Li2Fe3O3F5 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Li1+ is bonded to two O2- and four F1- atoms to form LiO2F4 octahedra that share corners with three equivalent FeO3F tetrahedra, edges with two equivalent LiO2F4 octahedra, and edges with four FeO2F4 octahedra. There are one shorter (2.10 Å) and one longer (2.12 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 1.97–2.19 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to two equivalent O2- and four F1- atoms to form FeO2F4 octahedra that share corners with three equivalent FeO3F tetrahedra, edges with two equivalent FeO3F3 octahedra, and edges with four equivalent LiO2F4 octahedra. Both Fe–O bond lengths are 1.97 Å. There are a spread of Fe–F bond distances ranging from 1.91–2.16 Å. In the second Fe3+ site, Fe3+ is bonded to three O2- and one F1- atom to form FeO3F tetrahedra that share corners with six equivalent LiO2F4 octahedra and corners with six FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 50–61°. There is one shorter (1.85 Å) and two longer (1.93 Å) Fe–O bond length. The Fe–F bond length is 1.99 Å. In the third Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form FeO3F3 octahedra that share corners with three equivalent FeO3F tetrahedra, edges with two equivalent FeO2F4 octahedra, and edges with four equivalent LiO2F4 octahedra. There is one shorter (1.95 Å) and two longer (2.04 Å) Fe–O bond length. There are one shorter (1.95 Å) and two longer (2.07 Å) Fe–F bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Fe3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+ and two Fe3+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+ and two Fe3+ atoms. In the second F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two Fe3+ atoms. In the third F1- site, F1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one Fe3+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li1+ and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Fe4OF8 by Materials Project

Li2Fe4OF8 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to two O2- and four F1- atoms to form distorted LiO2F4 octahedra that share corners with four FeF6 octahedra, corners with two equivalent FeF5 trigonal bipyramids, corners with three FeO2F2 trigonal pyramids, and edges with three FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 15–60°. There are one shorter (2.01 Å) and one longer (2.11 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 2.05–2.62 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with four FeO2F4 octahedra, corners with two FeO2F2 trigonal pyramids, edges with three FeF6 octahedra, and an edgeedge with one FeF5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 46–59°. There are a spread of Li–F bond distances ranging from 2.04–2.23 Å. In the third Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with four FeOF5 octahedra, a cornercorner with one FeF5 trigonal bipyramid, corners with three FeO2F2 trigonal pyramids, and edges with three FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 13–58°. There are a spread of Li–F bond distances ranging from 2.07–2.19 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.91–2.45 Å. There are eight inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to two O2- and four F1- atoms to form distorted FeO2F4 octahedra that share corners with two equivalent LiF6 octahedra, corners with two FeF6 octahedra, a cornercorner with one FeF5 trigonal bipyramid, corners with three FeO2F2 trigonal pyramids, edges with two LiO2F4 octahedra, and edges with two FeF6 octahedra. The corner-sharing octahedra tilt angles range from 46–60°. There are one shorter (2.01 Å) and one longer (2.08 Å) Fe–O bond lengths. There are a spread of Fe–F bond distances ranging from 2.10–2.42 Å. In the second Fe2+ site, Fe2+ is bonded to two O2- and two F1- atoms to form distorted FeO2F2 trigonal pyramids that share corners with four LiO2F4 octahedra, corners with five FeO2F4 octahedra, and an edgeedge with one FeOF3 trigonal pyramid. The corner-sharing octahedra tilt angles range from 53–67°. There is one shorter (1.89 Å) and one longer (1.96 Å) Fe–O bond length. There are one shorter (2.12 Å) and one longer (2.19 Å) Fe–F bond lengths. In the third Fe2+ site, Fe2+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share a cornercorner with one FeF6 octahedra, corners with two LiF6 octahedra, a cornercorner with one FeF5 trigonal bipyramid, a cornercorner with one FeO2F2 trigonal pyramid, edges with two equivalent LiO2F4 octahedra, edges with two FeO2F4 octahedra, and a faceface with one FeF6 octahedra. The corner-sharing octahedra tilt angles range from 13–49°. The Fe–O bond length is 1.97 Å. There are a spread of Fe–F bond distances ranging from 2.09–2.35 Å. In the fourth Fe2+ site, Fe2+ is bonded to five F1- atoms to form distorted FeF5 trigonal bipyramids that share corners with three LiO2F4 octahedra, corners with three FeO2F4 octahedra, a cornercorner with one FeOF3 trigonal pyramid, an edgeedge with one LiF6 octahedra, and edges with two FeF6 octahedra. The corner-sharing octahedra tilt angles range from 46–68°. There are a spread of Fe–F bond distances ranging from 1.91–2.14 Å. In the fifth Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with two LiO2F4 octahedra, corners with three FeO2F4 octahedra, a cornercorner with one FeF5 trigonal bipyramid, corners with two FeO2F2 trigonal pyramids, an edgeedge with one FeF6 octahedra, and edges with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of Fe–F bond distances ranging from 2.01–2.19 Å. In the sixth Fe2+ site, Fe2+ is bonded to six F1- atoms to form distorted FeF6 octahedra that share corners with two FeO2F4 octahedra, corners with four LiO2F4 octahedra, a cornercorner with one FeO2F2 trigonal pyramid, an edgeedge with one LiF6 octahedra, an edgeedge with one FeF6 octahedra, an edgeedge with one FeF5 trigonal bipyramid, and a faceface with one FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 44–60°. There are a spread of Fe–F bond distances ranging from 2.00–2.28 Å. In the seventh Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with two LiO2F4 octahedra, corners with two FeF6 octahedra, a cornercorner with one FeOF3 trigonal pyramid, edges with two equivalent LiF6 octahedra, edges with two FeO2F4 octahedra, and an edgeedge with one FeF5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 15–52°. There are a spread of Fe–F bond distances ranging from 2.04–2.21 Å. In the eighth Fe2+ site, Fe2+ is bonded to one O2- and three F1- atoms to form FeOF3 trigonal pyramids that share corners with three FeO2F4 octahedra, corners with four LiO2F4 octahedra, a cornercorner with one FeF5 trigonal bipyramid, and an edgeedge with one FeO2F2 trigonal pyramid. The corner-sharing octahedra tilt angles range from 56–70°. The Fe–O bond length is 1.90 Å. There are a spread of Fe–F bond distances ranging from 1.96–2.14 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three Fe2+ atoms to form OLiFe3 tetrahedra that share a cornercorner with one OLiFe3 tetrahedra, a cornercorner with one FLi2Fe2 tetrahedra, corners with five FLi2Fe2 trigonal pyramids, and an edgeedge with one OLiFe3 tetrahedra. In the second O2- site, O2- is bonded to one Li1+ and three Fe2+ atoms to form distorted OLiFe3 tetrahedra that share a cornercorner with one OLiFe3 tetrahedra, corners with two FLiFe3 tetrahedra, corners with three FLiFe3 trigonal pyramids, an edgeedge with one OLiFe3 tetrahedra, and an edgeedge with one FLi2Fe2 tetrahedra. There are sixteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe2+ atoms. In the second F1- site, F1- is bonded in a distorted see-saw-like geometry to two Li1+ and two Fe2+ atoms. In the third F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Fe2+ atom. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Fe2+ atoms. In the fifth F1- site, F1- is bonded to two Li1+ and two Fe2+ atoms to form distorted FLi2Fe2 trigonal pyramids that share a cornercorner with one OLiFe3 tetrahedra, corners with three FLiFe3 tetrahedra, corners with two FLiFe3 trigonal pyramids, and edges with two FLiFe3 trigonal pyramids. In the sixth F1- site, F1- is bonded to one Li1+ and three Fe2+ atoms to form distorted FLiFe3 trigonal pyramids that share a cornercorner with one FLiFe3 tetrahedra, corners with three OLiFe3 tetrahedra, corners with two FLiFe3 trigonal pyramids, and edges with two FLi2Fe2 trigonal pyramids. In the seventh F1- site, F1- is bonded to one Li1+ and three Fe2+ atoms to form distorted FLiFe3 tetrahedra that share a cornercorner with one OLiFe3 tetrahedra, corners with two FLi2Fe2 tetrahedra, corners with five FLi2Fe2 trigonal pyramids, and an edgeedge with one FLiFe3 trigonal pyramid. In the eighth F1- site, F1- is bonded to one Li1+ and three Fe2+ atoms to form distorted FLiFe3 trigonal pyramids that share corners with two OLiFe3 tetrahedra, corners with three FLiFe3 tetrahedra, corners with three FLiFe3 trigonal pyramids, and an edgeedge with one FLi2Fe2 trigonal pyramid. In the ninth F1- site, F1- is bonded to one Li1+ and three Fe2+ atoms to form distorted FLiFe3 trigonal pyramids that share corners with four FLiFe3 tetrahedra, corners with two FLi2Fe2 trigonal pyramids, and edges with two FLiFe3 trigonal pyramids. In the tenth F1- site, F1- is bonded to one Li1+ and three Fe2+ atoms to form distorted FLiFe3 trigonal pyramids that share a cornercorner with one FLi2Fe2 tetrahedra, corners with two OLiFe3 tetrahedra, corners with three FLi2Fe2 trigonal pyramids, an edgeedge with one FLiFe3 tetrahedra, and an edgeedge with one FLiFe3 trigonal pyramid. In the eleventh F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe2+ atoms. In the twelfth F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two Fe2+ atoms. In the thirteenth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Fe2+ atoms. In the fourteenth F1- site, F1- is bonded to two Li1+ and two Fe2+ atoms to form distorted FLi2Fe2 tetrahedra that share a cornercorner with one OLiFe3 tetrahedra, corners with two FLiFe3 tetrahedra, corners with three FLi2Fe2 trigonal pyramids, an edgeedge with one OLiFe3 tetrahedra, and an edgeedge with one FLi2Fe2 tetrahedra. In the fifteenth F1- site, F1- is bonded to two Li1+ and two Fe2+ atoms to form FLi2Fe2 tetrahedra that share a cornercorner with one OLiFe3 tetrahedra, corners with two FLiFe3 tetrahedra, corners with four FLi2Fe2 trigonal pyramids, and an edgeedge with one FLi2Fe2 tetrahedra. In the sixteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Fe2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Fe4OF8 by Materials Project

Li2Fe4OF8 is Ilmenite-derived structured and 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 six F1- atoms to form LiF6 octahedra that share corners with six FeOF5 octahedra, corners with three equivalent FeOF5 pentagonal pyramids, and edges with three equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 45–65°. There are a spread of Li–F bond distances ranging from 2.04–2.17 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Li–O bond length is 2.01 Å. There are a spread of Li–F bond distances ranging from 1.99–2.45 Å. There are four inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with three equivalent LiF6 octahedra, corners with three equivalent FeF6 octahedra, corners with three equivalent FeOF5 pentagonal pyramids, and a faceface with one FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 45–65°. The Fe–O bond length is 2.02 Å. There are a spread of Fe–F bond distances ranging from 2.08–2.30 Å. In the second Fe2+ site, Fe2+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with three equivalent LiF6 octahedra, corners with three equivalent FeF6 octahedra, edges with three equivalent FeOF5 pentagonal pyramids, and a faceface with one FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 44–65°. The Fe–O bond length is 2.02 Å. There are a spread of Fe–F bond distances ranging from 2.07–2.33 Å. In the third Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with six FeOF5 octahedra, edges with three equivalent LiF6 octahedra, and a faceface with one FeOF5 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 44–65°. There are a spread of Fe–F bond distances ranging from 2.04–2.21 Å. In the fourth Fe2+ site, Fe2+ is bonded to one O2- and five F1- atoms to form distorted FeOF5 pentagonal pyramids that share corners with three equivalent LiF6 octahedra, corners with three equivalent FeOF5 octahedra, edges with three equivalent FeOF5 octahedra, and a faceface with one FeF6 octahedra. The corner-sharing octahedra tilt angles range from 43–52°. The Fe–O bond length is 1.96 Å. There are a spread of Fe–F bond distances ranging from 2.07–2.35 Å. O2- is bonded to one Li1+ and three Fe2+ atoms to form distorted OLiFe3 trigonal pyramids that share edges with two FLi2Fe2 trigonal pyramids. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Fe2+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Fe2+ atoms. In the third F1- site, F1- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Fe2+ atoms. In the fourth F1- site, F1- is bonded in a distorted see-saw-like geometry to two Li1+ and two Fe2+ atoms. In the fifth F1- site, F1- is bonded to one Li1+ and three Fe2+ atoms to form distorted FLiFe3 trigonal pyramids that share an edgeedge with one OLiFe3 trigonal pyramid and an edgeedge with one FLi2Fe2 trigonal pyramid. In the sixth F1- site, F1- is bonded in a distorted see-saw-like geometry to one Li1+ and three Fe2+ atoms. In the seventh F1- site, F1- is bonded to two Li1+ and two Fe2+ atoms to form distorted FLi2Fe2 trigonal pyramids that share an edgeedge with one OLiFe3 trigonal pyramid and an edgeedge with one FLiFe3 trigonal pyramid. In the eighth F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Fe2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2FeOF3 by Materials Project

Li2FeOF3 is Spinel-derived structured and crystallizes in the tetragonal P4_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to one O2- and three F1- atoms to form LiOF3 tetrahedra that share corners with six equivalent LiOF5 octahedra and corners with six equivalent FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 54–62°. The Li–O bond length is 1.96 Å. There are a spread of Li–F bond distances ranging from 1.94–2.00 Å. In the second Li1+ site, Li1+ is bonded to one O2- and five F1- atoms to form LiOF5 octahedra that share corners with six equivalent LiOF3 tetrahedra, edges with two equivalent LiOF5 octahedra, and edges with four equivalent FeO2F4 octahedra. The Li–O bond length is 2.09 Å. There are a spread of Li–F bond distances ranging from 2.01–2.12 Å. Fe3+ is bonded to two equivalent O2- and four F1- atoms to form FeO2F4 octahedra that share corners with six equivalent LiOF3 tetrahedra, edges with two equivalent FeO2F4 octahedra, and edges with four equivalent LiOF5 octahedra. There is one shorter (1.90 Å) and one longer (1.92 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.00–2.20 Å. O2- is bonded to two Li1+ and two equivalent Fe3+ atoms to form distorted corner-sharing OLi2Fe2 trigonal pyramids. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two equivalent Fe3+ atoms. In the second F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one Fe3+ atom. In the third F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one Fe3+ atom.

36 MATERIALS SCIENCE↗