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DOE OSTI2020

Materials Data on NaFe2P2HO8 by Materials Project

NaFe2P2HO8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.97 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one FeO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.07 Å. In the second Fe2+ site, Fe2+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one FeO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.09 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five FeO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Fe2+, and one P5+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Fe2+ and one P5+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one Fe2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Fe2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Fe2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one P5+, and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2FeP2O7 by Materials Project

Li2FeP2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four equivalent FeO6 octahedra, a cornercorner with one LiO4 tetrahedra, and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–73°. There are a spread of Li–O bond distances ranging from 2.04–2.33 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent FeO6 octahedra, a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, an edgeedge with one FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 67–78°. There are a spread of Li–O bond distances ranging from 1.92–2.09 Å. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.09–2.38 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent FeO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with five LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–62°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent FeO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–58°. There is three shorter (1.53 Å) and one longer (1.63 Å) P–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted tetrahedral geometry to two Li1+, one Fe2+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Fe2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeBP(HO3)2 by Materials Project

FeBP(HO3)2 crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. there are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent BO4 tetrahedra, corners with four equivalent PO4 tetrahedra, and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.12–2.21 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent BO4 tetrahedra, corners with four equivalent PO4 tetrahedra, and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.15–2.24 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two FeO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–47°. There are a spread of B–O bond distances ranging from 1.46–1.52 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and corners with two equivalent BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–61°. There is two shorter (1.53 Å) and two longer (1.57 Å) P–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one B3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Fe2+, one B3+, and one H1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Fe2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Fe2+, one B3+, and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Fe2P2(CO7)2 by Materials Project

Li3Fe2P2(CO7)2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are three 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 2.02–2.16 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 69–81°. There are a spread of Li–O bond distances ranging from 1.95–2.46 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 1.97–2.15 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four PO4 tetrahedra and a cornercorner with one LiO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.93–2.23 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 1.90–2.24 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 is one shorter (1.27 Å) and two longer (1.30 Å) C–O bond length. 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 1.25–1.32 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 36–45°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. 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 32–46°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are fourteen 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 distorted L-shaped geometry to one Fe 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 3-coordinate 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 distorted trigonal non-coplanar 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 3-coordinate geometry to one Li, one Fe, and one P atom. In the eleventh O site, O is bonded in a distorted trigonal pyramidal geometry to two Li, 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 C atom. In the thirteenth O site, O is bonded in a trigonal non-coplanar geometry to two Li and one C atom. In the fourteenth 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 Li2FePO4F by Materials Project

Li2FePO4F crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- and one F1- atom to form distorted LiO4F trigonal bipyramids that share corners with two equivalent FeO4F2 octahedra, corners with two PO4 tetrahedra, an edgeedge with one LiO4F2 octahedra, edges with two equivalent FeO4F2 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–55°. There are a spread of Li–O bond distances ranging from 1.99–2.27 Å. The Li–F bond length is 1.89 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 1.96–2.43 Å. The Li–F bond length is 2.33 Å. In the third Li1+ site, Li1+ is bonded to four O2- and two F1- atoms to form distorted LiO4F2 octahedra that share corners with two equivalent FeO4F2 octahedra, corners with four PO4 tetrahedra, an edgeedge with one LiO4F trigonal bipyramid, and faces with two equivalent FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 35–44°. There are a spread of Li–O bond distances ranging from 2.09–2.37 Å. There is one shorter (1.91 Å) and one longer (2.01 Å) Li–F bond length. In the fourth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 1.91–2.39 Å. The Li–F bond length is 1.88 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four O2- and two F1- atoms to form FeO4F2 octahedra that share corners with two equivalent LiO4F2 octahedra, corners with two equivalent FeO4F2 octahedra, corners with four PO4 tetrahedra, and edges with two equivalent LiO4F trigonal bipyramids. The corner-sharing octahedra tilt angles range from 35–59°. There are a spread of Fe–O bond distances ranging from 2.10–2.18 Å. There are one shorter (2.13 Å) and one longer (2.22 Å) Fe–F bond lengths. In the second Fe2+ site, Fe2+ is bonded to four O2- and two F1- atoms to form FeO4F2 octahedra that share corners with two equivalent FeO4F2 octahedra, corners with four PO4 tetrahedra, corners with two equivalent LiO4F trigonal bipyramids, and faces with two equivalent LiO4F2 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Fe–O bond distances ranging from 2.06–2.26 Å. There are one shorter (2.10 Å) and one longer (2.19 Å) Fe–F bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO4F2 octahedra, corners with four FeO4F2 octahedra, a cornercorner with one LiO4F trigonal bipyramid, and an edgeedge with one LiO4F trigonal bipyramid. The corner-sharing octahedra tilt angles range from 23–55°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO4F2 octahedra, corners with four FeO4F2 octahedra, and a cornercorner with one LiO4F trigonal bipyramid. The corner-sharing octahedra tilt angles range from 25–54°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Fe2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Fe2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Fe2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+, one Fe2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like 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. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to three 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiFe2(P2O7)2 by Materials Project

LiFe2(P2O7)2 crystallizes in the orthorhombic Pccn space group. The structure is three-dimensional. Li is bonded to six O atoms to form LiO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.11–2.18 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.91–2.28 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with three equivalent FeO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–60°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with three equivalent FeO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–66°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Fe and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Li and one P atom. In the fifth O site, O is bonded in a 3-coordinate 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 distorted trigonal planar geometry to one Li, one Fe, and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiFeP2O7 by Materials Project

LiFeP2O7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.08 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.09 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–48°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na7Fe7P6(O8F)3 by Materials Project

Na7Fe7(PO4)6F3 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are seven inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–3.03 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–3.02 Å. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–3.03 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to three O2- and three F1- atoms. There are one shorter (2.47 Å) and two longer (2.48 Å) Na–O bond lengths. All Na–F bond lengths are 2.40 Å. In the fifth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.73 Å. There are one shorter (2.25 Å) and one longer (2.57 Å) Na–F bond lengths. In the sixth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.72 Å. There are one shorter (2.25 Å) and one longer (2.57 Å) Na–F bond lengths. In the seventh Na1+ site, Na1+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.73 Å. There are one shorter (2.25 Å) and one longer (2.57 Å) Na–F bond lengths. There are seven inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to five O2- and one F1- atom to form FeO5F octahedra that share corners with five PO4 tetrahedra and edges with two equivalent FeO5F octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.33 Å. The Fe–F bond length is 2.21 Å. In the second Fe2+ site, Fe2+ is bonded to five O2- and one F1- atom to form FeO5F octahedra that share corners with five PO4 tetrahedra and edges with two equivalent FeO5F octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.33 Å. The Fe–F bond length is 2.21 Å. In the third Fe2+ site, Fe2+ is bonded to five O2- and one F1- atom to form FeO5F octahedra that share corners with five PO4 tetrahedra and edges with two equivalent FeO5F octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.33 Å. The Fe–F bond length is 2.20 Å. In the fourth Fe2+ site, Fe2+ is bonded to five O2- and one F1- atom to form FeO5F octahedra that share corners with five PO4 tetrahedra and edges with two equivalent FeO5F octahedra. There are a spread of Fe–O bond distances ranging from 2.05–2.33 Å. The Fe–F bond length is 2.15 Å. In the fifth Fe2+ site, Fe2+ is bonded to five O2- and one F1- atom to form FeO5F octahedra that share corners with five PO4 tetrahedra and edges with two equivalent FeO5F octahedra. There are a spread of Fe–O bond distances ranging from 2.05–2.33 Å. The Fe–F bond length is 2.15 Å. In the sixth Fe2+ site, Fe2+ is bonded to five O2- and one F1- atom to form FeO5F octahedra that share corners with five PO4 tetrahedra and edges with two equivalent FeO5F octahedra. There are a spread of Fe–O bond distances ranging from 2.05–2.34 Å. The Fe–F bond length is 2.15 Å. In the seventh Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.31 Å) and two longer (2.32 Å) Fe–O bond lengths. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO5F octahedra. The corner-sharing octahedra tilt angles range from 45–52°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO5F octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO5F octahedra. The corner-sharing octahedra tilt angles range from 45–52°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six FeO5F octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six FeO5F octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six FeO5F octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Fe2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Fe2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Fe2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two Fe2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two Fe2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two Fe2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Fe2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Fe2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Fe2+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two equivalent Fe2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two equivalent Fe2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two equivalent Fe2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Fe2+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Fe2+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Fe2+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two Fe2+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two Fe2+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two Fe2+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe2+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe2+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe2+, and one P5+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to three Na1+ and two Fe2+ atoms. In the second F1- site, F1- is bonded in a 5-coordinate geometry to three Na1+ and two Fe2+ atoms. In the third F1- site, F1- is bonded in a 5-coordinate geometry to three Na1+ and two Fe2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe3P2H6O11 by Materials Project

Fe3P2H6O11 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent PO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.05–2.38 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with four equivalent PO4 tetrahedra, and edges with two FeO6 octahedra. The corner-sharing octahedral tilt angles are 70°. There are a spread of Fe–O bond distances ranging from 2.11–2.41 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 40–53°. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.50 Å) H–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Fe2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe2+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Fe2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to two equivalent Fe2+ and two equivalent H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two Fe2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6Fe3Ni(PO4)6 by Materials Project

Li6Fe3Ni(PO4)6 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 in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.12–2.43 Å. In the second 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 2.10–2.50 Å. In the third 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 2.10–2.46 Å. In the fourth 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 2.07–2.76 Å. In the fifth 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 2.12–2.77 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 2.06–2.79 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.09 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.93–2.06 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.10 Å. Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 2.01–2.12 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NiO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 26–45°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NiO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 27–45°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NiO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 27–47°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NiO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 25–46°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NiO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 19–44°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NiO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 16–46°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Fe3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Fe3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded to three Li1+, one Ni3+, and one P5+ atom to form distorted face-sharing OLi3NiP trigonal bipyramids. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+, one Fe3+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+, one Fe3+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Ni3+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+, one Fe3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded to three Li1+, one Ni3+, and one P5+ atom to form distorted face-sharing OLi3NiP trigonal bipyramids. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, one Fe3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiFeP2O7 by Materials Project

LiFeP2O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share a cornercorner with one FeO6 octahedra, corners with five PO4 tetrahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Li–O bond distances ranging from 2.12–2.36 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one LiO5 square pyramid, corners with six PO4 tetrahedra, and edges with two equivalent LiO5 square pyramids. There are a spread of Fe–O bond distances ranging from 1.98–2.11 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent FeO6 octahedra, corners with three equivalent LiO5 square pyramids, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent FeO6 octahedra, corners with two equivalent LiO5 square pyramids, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–55°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6Ti3Fe(PO4)6 by Materials Project

Li6Ti3Fe(PO4)6 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 O2- atoms to form distorted LiO6 octahedra that share corners with six PO4 tetrahedra, a faceface with one TiO6 octahedra, and a faceface with one FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.14–2.41 Å. In the second 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 2.08–2.58 Å. In the third 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 2.13–2.47 Å. In the fourth 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 2.03–2.66 Å. In the fifth 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 2.05–2.69 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 2.05–2.70 Å. There are three inequivalent Ti+3.33+ sites. In the first Ti+3.33+ site, Ti+3.33+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one LiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.95–2.06 Å. In the second Ti+3.33+ site, Ti+3.33+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.04 Å. In the third Ti+3.33+ site, Ti+3.33+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.97–2.12 Å. Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one LiO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.05–2.22 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one FeO6 octahedra, and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–45°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one FeO6 octahedra, and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–45°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one FeO6 octahedra, and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–46°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one FeO6 octahedra, and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–48°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one FeO6 octahedra, and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–45°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one FeO6 octahedra, and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–47°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti+3.33+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti+3.33+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Ti+3.33+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti+3.33+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti+3.33+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti+3.33+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Ti+3.33+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Ti+3.33+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti+3.33+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Fe2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti+3.33+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Li1+, one Ti+3.33+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Ti+3.33+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Ti+3.33+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Fe2+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti+3.33+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Ti+3.33+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Ti+3.33+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Fe2+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, one Ti+3.33+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Ti+3.33+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe2Cu(P2O7)2 by Materials Project

CuFe2(P2O7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.17 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.94 Å) and two longer (1.97 Å) Cu–O bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–50°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–49°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+, one Cu2+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Fe3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Fe3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one Cu2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe2PH2CO7 by Materials Project

Fe2CPH2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to four O2- atoms to form distorted FeO4 tetrahedra that share a cornercorner with one FeO5 square pyramid and a cornercorner with one PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.09 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form distorted FeO5 square pyramids that share corners with two equivalent FeO5 square pyramids, a cornercorner with one FeO4 tetrahedra, corners with two equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.30 Å. C2+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent FeO5 square pyramids, a cornercorner with one FeO4 tetrahedra, and an edgeedge with one FeO5 square pyramid. There are a spread of P–O bond distances ranging from 1.52–1.65 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe+2.50+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Fe+2.50+ and one P5+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one Fe+2.50+ and one C2+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Fe+2.50+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Fe+2.50+ and one C2+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe+2.50+, one P5+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Fe+2.50+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Fe3P6HO22 by Materials Project

Ba2Fe3P6HO22 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.01 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.09 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.12 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 34–44°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–55°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–49°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.20 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Fe3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Fe3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Fe3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Fe3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Fe3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Fe2P3(O6F)2 by Materials Project

Sr2Fe2P3(O6F)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 8-coordinate geometry to five O and three F atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.75 Å. There are a spread of Sr–F bond distances ranging from 2.55–2.65 Å. In the second Sr site, Sr is bonded in a 9-coordinate geometry to six O and three F atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.81 Å. There are a spread of Sr–F bond distances ranging from 2.61–2.83 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to five O and one F atom to form FeO5F octahedra that share corners with five PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.05 Å. The Fe–F bond length is 2.10 Å. In the second Fe site, Fe is bonded to five O and one F atom to form FeO5F octahedra that share corners with five PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.92–2.05 Å. The Fe–F bond length is 2.12 Å. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three FeO5F octahedra. The corner-sharing octahedra tilt angles range from 13–49°. There is one shorter (1.53 Å) and three longer (1.55 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three FeO5F octahedra. The corner-sharing octahedra tilt angles range from 14–43°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO5F octahedra. The corner-sharing octahedra tilt angles range from 34–45°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Sr and one P atom. In the second O site, O is bonded in a 2-coordinate geometry to one Sr, one Fe, and one P atom. In the third O site, O is bonded in a 2-coordinate geometry to one Sr, one Fe, and one P atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two Sr and one P atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one Sr, one Fe, and one P atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one Sr, one Fe, and one P atom. In the seventh O site, O is bonded in a 3-coordinate geometry to one Sr, one Fe, and one P atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Sr, one Fe, and one P atom. In the ninth O site, O is bonded in a linear geometry to one Fe and one P atom. In the tenth O site, O is bonded in a 2-coordinate geometry to one Sr, one Fe, and one P atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to one Sr, one Fe, and one P atom. In the twelfth O site, O is bonded in a linear geometry to one Fe and one P atom. There are two inequivalent F sites. In the first F site, F is bonded to three Sr and one Fe atom to form a mixture of distorted edge and corner-sharing FSr3Fe tetrahedra. In the second F site, F is bonded to three Sr and one Fe atom to form a mixture of distorted edge and corner-sharing FSr3Fe tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6Fe3Cu(PO4)6 by Materials Project

Li6Fe3Cu(PO4)6 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 in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.05–2.44 Å. In the second 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 2.10–2.48 Å. In the third 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 2.02–2.51 Å. In the fourth 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 2.06–2.79 Å. In the fifth 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 2.09–2.82 Å. In the sixth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.07–2.84 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.08 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.93–2.05 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.12 Å. Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.97–2.11 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 26–45°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 27–45°. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 27–46°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 25–48°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 18–46°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 18–48°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe3+, and one P5+ atom. In the ninth O2- site, O2- is bonded to two Li1+, one Fe3+, and one P5+ atom to form distorted edge-sharing OLi2FeP trigonal pyramids. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded to three Li1+, one Cu3+, and one P5+ atom to form distorted OLi3CuP trigonal bipyramids that share a cornercorner with one OLi2FeP trigonal pyramid and a faceface with one OLi3CuP trigonal bipyramid. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded to two Li1+, one Fe3+, and one P5+ atom to form distorted OLi2FeP trigonal pyramids that share corners with two OLi3CuP trigonal bipyramids and an edgeedge with one OLi2FeP trigonal pyramid. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+, one Fe3+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+, one Fe3+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Cu3+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+, one Fe3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded to three Li1+, one Cu3+, and one P5+ atom to form distorted OLi3CuP trigonal bipyramids that share a cornercorner with one OLi2FeP trigonal pyramid and a faceface with one OLi3CuP trigonal bipyramid. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, one Fe3+, and one P5+ 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↗