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DOE OSTI2020

Materials Data on LiFePCO7 by Materials Project

LiFeCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with three equivalent FeO6 octahedra and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–49°. There are a spread of Li–O bond distances ranging from 2.02–2.09 Å. Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with three equivalent LiO4 tetrahedra and corners with four equivalent PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.90–2.29 Å. C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.26–1.31 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four equivalent FeO6 octahedra and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–45°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Li, one Fe, and one C atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Li and one C atom. In the third O site, O is bonded in a water-like geometry to one Fe and one C atom. In the fourth O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to 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.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on LiFePCO7 by Materials Project

LiFeCPO7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li sites. In the first Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 2.00–2.11 Å. In the second Li site, Li is bonded to five O atoms to form distorted LiO5 trigonal bipyramids that share corners with two FeO6 octahedra, corners with three PO4 tetrahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 68–76°. There are a spread of Li–O bond distances ranging from 1.94–2.44 Å. In the third Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 2.02–2.11 Å. In the fourth Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 2.01–2.11 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.90–2.23 Å. In the second Fe site, Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with four 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 1.90–2.27 Å. In the third Fe site, Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.89–2.27 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four PO4 tetrahedra and a cornercorner with one LiO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.91–2.12 Å. There are four inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.25–1.32 Å. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.26 Å) and two longer (1.30 Å) C–O bond length. In the third C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.26–1.31 Å. In the fourth C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.25 Å) and two longer (1.30 Å) C–O bond length. 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 four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 32–45°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and corners with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 37–46°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 32–46°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 38–45°. All P–O bond lengths are 1.55 Å. There are twenty-eight inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Li, one Fe, and one C atom. In the second O site, O is bonded in a 2-coordinate geometry to one Li, one Fe, and one C atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Li and one C atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Li and one C atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one C atom. In the sixth O site, O is bonded in an L-shaped geometry to one Fe and one C 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 distorted T-shaped geometry to one Li, one Fe, 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 distorted trigonal non-coplanar geometry to one Li, one Fe, and one P atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twelfth O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one P atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to 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 bent 150 degrees geometry to one Fe and one P atom. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the nineteenth O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one P atom. In the twentieth O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one P atom. In the twenty-first O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the twenty-second O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one P atom. In the twenty-third O site, O is bonded in a water-like geometry to one Fe and one C atom. In the twenty-fourth O site, O is bonded in an L-shaped geometry to one Fe and one C atom. In the twenty-fifth O site, O is bonded in a bent 120 degrees geometry to one Li and one C atom. In the twenty-sixth O site, O is bonded in a bent 120 degrees geometry to one Li and one C atom. In the twenty-seventh O site, O is bonded in a 2-coordinate geometry to one Li, one Fe, and one C atom. In the twenty-eighth O site, O is bonded in an L-shaped geometry to one Fe and one C atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li3FePCO7 by Materials Project

Li3FeCO3PO4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.54 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.24 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two FeO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one FeO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 65–89°. There are a spread of Li–O bond distances ranging from 2.09–2.38 Å. In the fourth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two FeO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one FeO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 68–88°. There are a spread of Li–O bond distances ranging from 2.09–2.31 Å. In the fifth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.06–2.57 Å. In the sixth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.48 Å. In the seventh Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one FeO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with two LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 91°. There are a spread of Li–O bond distances ranging from 2.05–2.47 Å. In the eighth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two FeO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with two LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 64–89°. There are a spread of Li–O bond distances ranging from 2.06–2.43 Å. In the ninth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two FeO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with two LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 67–88°. There are a spread of Li–O bond distances ranging from 2.09–2.36 Å. In the tenth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one FeO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with two LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 89°. There are a spread of Li–O bond distances ranging from 2.08–2.48 Å. In the eleventh Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.58 Å. In the twelfth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.26 Å. There are four inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.06–2.70 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four PO4 tetrahedra, corners with four LiO5 trigonal bipyramids, and edges with two LiO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.04–2.31 Å. In the third Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four PO4 tetrahedra, corners with three LiO5 trigonal bipyramids, and edges with two LiO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.03–2.33 Å. In the fourth Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four PO4 tetrahedra, corners with three LiO5 trigonal bipyramids, and edges with two LiO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.10–2.37 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.28 Å) and two longer (1.31 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.32 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra and corners with four LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 44–65°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra and corners with four LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 47–63°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and corners with six LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 45–64°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra and corners with four LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Li1+, one Fe2+, and one C4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Fe2+, and one C4+ atom. In the third O2- site, O2- is bonded to two Li1+, one Fe2+, and one C4+ atom to form distorted edge-sharing OLi2FeC tetrahedra. In the fourth O2- site, O2- is bonded to three Li1+ and one C4+ atom to form edge-sharing OLi3C tetrahedra. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Li1+, one Fe2+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, one Fe2+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe2+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded to two Li1+, one Fe2+, and one P5+ atom to form edge-sharing OLi2FeP tetrahedra. In the fourteenth O2- site, O2- is bonded to one Li1+, two Fe2+, and one P5+ atom to form distorted edge-sharing OLiFe2P tetrahedra. In the fifteenth O2- site, O2- is bonded to two Li1+, one Fe2+, and one P5+ atom to form distorted edge-sharing OLi2FeP tetrahedra. In the sixteenth O2- site, O2- is bonded to three Li1+ and one P5+ atom to form edge-sharing OLi3P tetrahedra. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe2+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe2+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe2+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe2+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe2+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe2+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to three Li1+, one Fe2+, and one C4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, one Fe2+, and one C4+ atom. In the twenty-fifth O2- site, O2- is bonded to three Li1+ and one C4+ atom to form edge-sharing OLi3C tetrahedra. In the twenty-sixth O2- site, O2- is bonded to three Li1+ and one C4+ atom to form distorted edge-sharing OLi3C tetrahedra. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Fe2+, and one C4+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Fe2+, and one C4+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li5Fe2P2(CO7)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

Materials Data on Li3FePCO7 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li3FePCO7 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li3FePCO7 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on LiFePCO7 by Materials Project

LiFeCPO7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li sites. In the first Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 2.00–2.08 Å. In the second Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 2.00–2.08 Å. In the third Li site, Li is bonded to five O atoms to form LiO5 trigonal bipyramids that share corners with two FeO6 octahedra, corners with three PO4 tetrahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 67–77°. There are a spread of Li–O bond distances ranging from 2.00–2.40 Å. In the fourth Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.97–2.18 Å. In the fifth Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 2.00–2.10 Å. In the sixth Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 2.00–2.08 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with four PO4 tetrahedra and a cornercorner with one LiO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.92–2.30 Å. In the second Fe site, Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.90–2.27 Å. In the third Fe site, Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.90–2.28 Å. In the fourth Fe site, Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with four 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 1.91–2.16 Å. In the fifth Fe site, Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.90–2.28 Å. In the sixth Fe site, Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.90–2.29 Å. There are six inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.26–1.30 Å. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.26–1.31 Å. In the third C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.27–1.31 Å. In the fourth C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.26–1.30 Å. In the fifth C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.26–1.31 Å. In the sixth C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.26–1.31 Å. There are six inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 31–45°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 38–44°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 31–44°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 31–47°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 31–45°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and corners with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 33–48°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are forty-two inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Li, one Fe, and one C atom. In the second O site, O is bonded in a 2-coordinate geometry to one Li, one Fe, and one C atom. In the third O site, O is bonded in a 2-coordinate geometry to one Li, one Fe, and one C atom. In the fourth O site, O is bonded in a single-bond geometry to one C atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Li and one C atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Li and one C atom. In the seventh O site, O is bonded in a water-like geometry to one Fe and one C atom. In the eighth O site, O is bonded in a water-like geometry to one Fe and one C atom. In the ninth O site, O is bonded in a water-like geometry to one Fe and one C atom. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twelfth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the thirteenth O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one P atom. In the fourteenth O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one P atom. In the fifteenth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twentieth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twenty-first O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twenty-second O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twenty-third O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twenty-fourth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the twenty-fifth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the twenty-sixth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twenty-seventh O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twenty-eighth O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one P atom. In the twenty-ninth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the thirtieth O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one P atom. In the thirty-first O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one P atom. In the thirty-second O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the thirty-third O site, O is bonded in a distorted trigonal pyramidal geometry to two Li, one Fe, and one P atom. In the thirty-fourth O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one C atom. In the thirty-fifth O site, O is bonded in a water-like geometry to one Fe and one C atom. In the thirty-sixth O site, O is bonded in a water-like geometry to one Fe and one C atom. In the thirty-seventh O site, O is bonded in a trigonal non-coplanar geometry to two Li and one C atom. In the thirty-eighth O site, O is bonded in a bent 120 degrees geometry to one Li and one C atom. In the thirty-ninth O site, O is bonded in a bent 120 degrees geometry to one Li and one C atom. In the fortieth O site, O is bonded in a distorted L-shaped geometry to one Fe and one C atom. In the forty-first O site, O is bonded in a 2-coordinate geometry to one Li, one Fe, and one C atom. In the forty-second O site, O is bonded in a 2-coordinate geometry to one Li, one Fe, and one C atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on LiFePCO7 by Materials Project

LiFeCPO7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li sites. In the first Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 2.00–2.11 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 2.01–2.57 Å. In the third Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 2.01–2.08 Å. In the fourth Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 2.03–2.14 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.88–2.32 Å. In the second Fe site, Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.89–2.26 Å. In the third Fe site, Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.90–2.25 Å. In the fourth Fe site, Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.92–2.19 Å. There are four inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.26–1.31 Å. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.26–1.31 Å. In the third C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.26–1.30 Å. In the fourth C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.26–1.30 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 four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 34–45°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 33–47°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 37–45°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 32–46°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. There are twenty-eight inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Li, one Fe, and one C atom. In the second O site, O is bonded in a 2-coordinate geometry to one Li, one Fe, and one C atom. In the third O site, O is bonded in a single-bond geometry to one C atom. In the fourth O site, O is bonded in a 1-coordinate geometry to one Li, one Fe, and one C atom. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Li and one C atom. In the sixth O site, O is bonded in a water-like geometry to one Fe and one C atom. In the seventh O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one P atom. In the eighth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the ninth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one Fe, and one P atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the eleventh O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one P atom. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the nineteenth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the twentieth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the twenty-first O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one P atom. In the twenty-second O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one P atom. In the twenty-third O site, O is bonded in an L-shaped geometry to one Fe and one C atom. In the twenty-fourth O site, O is bonded in a bent 120 degrees geometry to one Li and one C atom. In the twenty-fifth O site, O is bonded in a distorted L-shaped geometry to one Fe and one C atom. In the twenty-sixth O site, O is bonded in a bent 120 degrees geometry to one Li and one C atom. In the twenty-seventh O site, O is bonded in a distorted L-shaped geometry to one Fe and one C atom. In the twenty-eighth O site, O is bonded in a 2-coordinate geometry to one Li, one Fe, and one C atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on LiFePCO7 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li3FePCO7 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on LiFePCO7 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on LiFePCO7 by Materials Project

LiFeCPO7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li is bonded to five O atoms to form LiO5 trigonal bipyramids that share corners with two equivalent PO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Li–O bond distances ranging from 1.99–2.20 Å. Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with four equivalent PO4 tetrahedra and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.92–2.23 Å. C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.26–1.30 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four equivalent FeO6 octahedra and corners with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one C atom. In the second O site, O is bonded in a T-shaped geometry to one Li, one Fe, and one C atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Li and one C atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to 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 distorted bent 150 degrees geometry to one Fe and one P atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on LiFePCO7 by Materials Project

LiFeCPO7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with three FeO6 octahedra and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–49°. There are a spread of Li–O bond distances ranging from 2.01–2.07 Å. In the second Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with three FeO6 octahedra and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–51°. There are a spread of Li–O bond distances ranging from 2.03–2.12 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 1.93–2.46 Å. In the fourth Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 2.00–2.18 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form distorted FeO6 octahedra 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 1.90–2.32 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra 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 1.91–2.11 Å. In the third Fe site, Fe is bonded to six O atoms to form distorted FeO6 octahedra that share a cornercorner with one LiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.91–2.32 Å. In the fourth Fe site, Fe is bonded to six O atoms to form distorted FeO6 octahedra that share a cornercorner with one LiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.91–2.36 Å. There are four inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.26–1.31 Å. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.25 Å) and two longer (1.30 Å) C–O bond length. In the third C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.26–1.32 Å. In the fourth C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.26–1.30 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 four FeO6 octahedra and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–45°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–44°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 37–47°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 37–48°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. There are twenty-eight inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Li, one Fe, and one C atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Li and one C atom. In the third O site, O is bonded in a water-like geometry to one Fe and one C atom. In the fourth O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one P atom. In the fifth O site, O is bonded in a distorted T-shaped geometry to one 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 bent 150 degrees geometry to one Fe and one P atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the tenth O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one P atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the twelfth O site, O is bonded in an L-shaped geometry to one Fe and one C atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to one Li and one C atom. In the fourteenth O site, O is bonded in an L-shaped geometry to one Fe and one C atom. In the fifteenth O site, O is bonded in a 2-coordinate geometry to one Li, one Fe, and one C atom. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to one Li and one C atom. In the seventeenth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one C atom. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the nineteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one Fe, and one P atom. In the twentieth O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one P atom. In the twenty-first O site, O is bonded in a trigonal planar geometry to one Li, one Fe, and one P atom. In the twenty-second O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twenty-third O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twenty-fourth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the twenty-fifth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the twenty-sixth O site, O is bonded in a water-like geometry to one Fe and one C atom. In the twenty-seventh O site, O is bonded in a bent 120 degrees geometry to one Li and one C atom. In the twenty-eighth O site, O is bonded in a 2-coordinate geometry to one Li, one Fe, and one C atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li3Fe2P2(CO7)2 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on LiFePCO7 by Materials Project

LiFeCPO7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li sites. In the first Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 2.02–2.15 Å. In the second Li site, Li is bonded to five O atoms to form distorted LiO5 trigonal bipyramids that share corners with two FeO6 octahedra, corners with three PO4 tetrahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 66–79°. There are a spread of Li–O bond distances ranging from 1.97–2.34 Å. In the third Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 2.00–2.09 Å. In the fourth Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 2.00–2.15 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with four PO4 tetrahedra and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.90–2.27 Å. In the second Fe site, Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with four PO4 tetrahedra and a cornercorner with one LiO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.90–2.22 Å. In the third Fe site, Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with four PO4 tetrahedra and a cornercorner with one LiO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.90–2.14 Å. In the fourth Fe site, Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.91–2.24 Å. There are four inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.26–1.31 Å. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.26–1.31 Å. In the third C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.25–1.31 Å. In the fourth C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.26 Å) and two longer (1.30 Å) C–O bond length. 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 four FeO6 octahedra and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 31–47°. 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 four FeO6 octahedra and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 37–46°. There is three shorter (1.54 Å) and one longer (1.57 Å) P–O bond length. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 37–45°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 33–45°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. There are twenty-eight inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Li, one Fe, and one C atom. In the second O site, O is bonded in a 2-coordinate geometry to one Li, one Fe, and one C atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Li and one C atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one C atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Li and one C atom. In the sixth O site, O is bonded in a water-like geometry to one Fe and one C 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 distorted bent 150 degrees geometry to one Fe and one P atom. In the ninth O site, O is bonded in a distorted trigonal pyramidal geometry to two Li, one Fe, and one P atom. In the tenth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the eleventh O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one Fe, and one P atom. In the twelfth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one Fe, and one P atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the nineteenth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the twentieth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the twenty-first O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the twenty-second O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one P atom. In the twenty-third O site, O is bonded in a distorted L-shaped geometry to one Fe and one C atom. In the twenty-fourth O site, O is bonded in a bent 120 degrees geometry to one Li and one C atom. In the twenty-fifth O site, O is bonded in a distorted L-shaped geometry to one Fe and one C atom. In the twenty-sixth O site, O is bonded in a bent 120 degrees geometry to one Li and one C atom. In the twenty-seventh O site, O is bonded in a 2-coordinate geometry to one Li, one Fe, and one C atom. In the twenty-eighth O site, O is bonded in an L-shaped geometry to one Fe and one C atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li3Fe2P2(CO7)2 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on LiFePCO7 by Materials Project

LiFeCPO7 crystallizes in the triclinic P1 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 2.00–2.51 Å. In the second Li site, Li is bonded to five O atoms to form distorted LiO5 trigonal bipyramids that share corners with two PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.01–2.34 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.90–2.21 Å. In the second Fe site, Fe is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 1.94–2.51 Å. There are two inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.26–1.30 Å. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.26 Å) and two longer (1.30 Å) C–O bond length. 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 FeO6 octahedra and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 44–48°. 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 two equivalent FeO6 octahedra and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 40–47°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one C atom. In the second O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one C atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Li and one C atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to 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 2-coordinate geometry to one Li, one Fe, and one P atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one P atom. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one P atom. In the eleventh O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one Fe, and one P atom. In the twelfth O site, O is bonded in a bent 120 degrees geometry to one Li and one C atom. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Li, one Fe, and one C atom. In the fourteenth O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one C atom.

36 MATERIALS SCIENCE↗