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DOE OSTI2020

Materials Data on Fe2P4Pb3O16 by Materials Project

Fe2Pb3(PO4)4 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 2.01–2.08 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.42–3.12 Å. In the second Pb2+ site, Pb2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.58–2.75 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. The corner-sharing octahedra tilt angles range from 36–45°. 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 equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+, one Pb2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+, one Pb2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one Pb2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+, one Pb2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+, one Pb2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+, one Pb2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe2Ni3P6WO24 by Materials Project

WFe2Ni3P6O24 crystallizes in the trigonal R3 space group. The structure is three-dimensional. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one FeO6 octahedra. There is three shorter (1.89 Å) and three longer (1.99 Å) W–O bond length. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six PO4 tetrahedra, a faceface with one WO6 octahedra, and a faceface with one NiO6 octahedra. There are three shorter (1.98 Å) and three longer (2.32 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and faces with two NiO6 octahedra. There are three shorter (2.05 Å) and three longer (2.10 Å) Fe–O bond lengths. There are three inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one FeO6 octahedra. There are three shorter (2.00 Å) and three longer (2.19 Å) Ni–O bond lengths. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one FeO6 octahedra. There are three shorter (1.94 Å) and three longer (2.17 Å) Ni–O bond lengths. In the third Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one FeO6 octahedra. There are three shorter (1.97 Å) and three longer (2.10 Å) Ni–O 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 a cornercorner with one WO6 octahedra, corners with two FeO6 octahedra, and corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–60°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one WO6 octahedra, corners with two FeO6 octahedra, and corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 33–53°. There are a spread of P–O bond distances ranging from 1.50–1.67 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one Ni2+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one Ni2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one W6+, one Fe3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one Ni2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsK2Fe3P4ClO14 by Materials Project

CsK2Fe3P4O14Cl crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to ten O2- and two equivalent Cl1- atoms. There are a spread of Cs–O bond distances ranging from 3.21–3.69 Å. Both Cs–Cl bond lengths are 3.88 Å. K1+ is bonded in a 9-coordinate geometry to eight O2- and one Cl1- atom. There are a spread of K–O bond distances ranging from 2.77–3.26 Å. The K–Cl bond length is 3.10 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with five PO4 tetrahedra and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 2.02–2.39 Å. In the second Fe2+ site, Fe2+ is bonded to four O2- and two equivalent Cl1- atoms to form distorted FeCl2O4 octahedra that share corners with two equivalent FeCl2O4 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.07 Å) and two longer (2.21 Å) Fe–O bond lengths. Both Fe–Cl bond lengths are 2.70 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 a cornercorner with one FeCl2O4 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two equivalent FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 22°. There are a spread of P–O bond distances ranging from 1.51–1.65 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeCl2O4 octahedra, a cornercorner with one PO4 tetrahedra, and corners with three equivalent FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 25°. There are a spread of P–O bond distances ranging from 1.50–1.65 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Cs1+ and two P5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Fe2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+, one Fe2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Fe2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, two equivalent Fe2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+, one K1+, one Fe2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+, one Fe2+, and one P5+ atom. Cl1- is bonded in a distorted square co-planar geometry to two equivalent Cs1+, two equivalent K1+, and two equivalent Fe2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2VFeP2(O4F)2 by Materials Project

Li2VFeP2(O4F)2 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- and one F1- atom to form distorted LiO4F square pyramids that share a cornercorner with one VO4F2 octahedra, a cornercorner with one FeO4F2 octahedra, corners with two PO4 tetrahedra, an edgeedge with one VO4F2 octahedra, an edgeedge with one FeO4F2 octahedra, an edgeedge with one LiO4F square pyramid, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–60°. There are a spread of Li–O bond distances ranging from 2.08–2.21 Å. The Li–F bond length is 1.92 Å. In the second Li1+ site, Li1+ is bonded to four O2- and one F1- atom to form distorted LiO4F square pyramids that share a cornercorner with one VO4F2 octahedra, a cornercorner with one FeO4F2 octahedra, corners with two PO4 tetrahedra, an edgeedge with one VO4F2 octahedra, an edgeedge with one FeO4F2 octahedra, an edgeedge with one LiO4F square pyramid, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–61°. There are a spread of Li–O bond distances ranging from 2.08–2.23 Å. The Li–F bond length is 1.92 Å. There are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to four O2- and two equivalent F1- atoms to form VO4F2 octahedra that share corners with two equivalent FeO4F2 octahedra, corners with four LiO4F square pyramids, and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are two shorter (1.99 Å) and two longer (2.03 Å) V–O bond lengths. Both V–F bond lengths are 2.04 Å. In the second V3+ site, V3+ is bonded to four O2- and two equivalent F1- atoms to form VO4F2 octahedra that share corners with two equivalent FeO4F2 octahedra, corners with four PO4 tetrahedra, and edges with four LiO4F square pyramids. The corner-sharing octahedral tilt angles are 48°. There are two shorter (1.98 Å) and two longer (2.05 Å) V–O bond lengths. Both V–F bond lengths are 2.04 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- and two equivalent F1- atoms to form FeO4F2 octahedra that share corners with two equivalent VO4F2 octahedra, corners with four PO4 tetrahedra, and edges with four LiO4F square pyramids. The corner-sharing octahedral tilt angles are 47°. There are two shorter (1.96 Å) and two longer (2.04 Å) Fe–O bond lengths. Both Fe–F bond lengths are 2.01 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- and two equivalent F1- atoms to form FeO4F2 octahedra that share corners with two equivalent VO4F2 octahedra, corners with four LiO4F square pyramids, and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There is two shorter (1.98 Å) and two longer (2.01 Å) Fe–O bond length. Both Fe–F bond lengths are 2.02 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 two VO4F2 octahedra, corners with two FeO4F2 octahedra, corners with two LiO4F square pyramids, and an edgeedge with one LiO4F square pyramid. The corner-sharing octahedra tilt angles range from 31–54°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO4F2 octahedra, corners with two FeO4F2 octahedra, corners with two LiO4F square pyramids, and an edgeedge with one LiO4F square pyramid. The corner-sharing octahedra tilt angles range from 31–53°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one V3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V3+, 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 3-coordinate geometry to one Li1+, one V3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to 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 rectangular see-saw-like geometry to two Li1+, one Fe3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one V3+, and one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one Fe3+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Fe2P5O16 by Materials Project

Li3Fe2P5O16 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first 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 2.01–2.28 Å. In the second Li1+ site, Li1+ is bonded in a see-saw-like geometry to four O2- atoms. There are two shorter (1.98 Å) and two longer (2.28 Å) Li–O bond lengths. Fe2+ 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 2.10–2.33 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 and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of P–O bond distances ranging from 1.52–1.65 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There is two shorter (1.50 Å) and two longer (1.59 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Fe2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar 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 3-coordinate geometry to one Li1+, one Fe2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2VFeP2(O4F)2 by Materials Project

Li2VFeP2(O4F)2 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- and one F1- atom to form distorted LiO4F square pyramids that share corners with two equivalent VO4F2 octahedra, corners with two PO4 tetrahedra, an edgeedge with one VO4F2 octahedra, an edgeedge with one FeO4F2 octahedra, an edgeedge with one LiO4F square pyramid, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–61°. There are a spread of Li–O bond distances ranging from 2.08–2.25 Å. The Li–F bond length is 1.92 Å. In the second Li1+ site, Li1+ is bonded to four O2- and one F1- atom to form distorted LiO4F square pyramids that share corners with two equivalent FeO4F2 octahedra, corners with two PO4 tetrahedra, an edgeedge with one VO4F2 octahedra, an edgeedge with one FeO4F2 octahedra, an edgeedge with one LiO4F square pyramid, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–60°. There are a spread of Li–O bond distances ranging from 2.08–2.24 Å. The Li–F bond length is 1.94 Å. There are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to four O2- and two equivalent F1- atoms to form VO4F2 octahedra that share corners with two equivalent FeO4F2 octahedra, corners with four equivalent PO4 tetrahedra, and edges with four LiO4F square pyramids. The corner-sharing octahedral tilt angles are 47°. There are two shorter (1.98 Å) and two longer (2.05 Å) V–O bond lengths. Both V–F bond lengths are 2.04 Å. In the second V3+ site, V3+ is bonded to four O2- and two equivalent F1- atoms to form VO4F2 octahedra that share corners with two equivalent FeO4F2 octahedra, corners with four equivalent LiO4F square pyramids, and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are two shorter (1.99 Å) and two longer (2.02 Å) V–O bond lengths. Both V–F bond lengths are 2.05 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- and two equivalent F1- atoms to form FeO4F2 octahedra that share corners with two equivalent VO4F2 octahedra, corners with four equivalent PO4 tetrahedra, and edges with four LiO4F square pyramids. The corner-sharing octahedral tilt angles are 47°. There are two shorter (1.97 Å) and two longer (2.04 Å) Fe–O bond lengths. Both Fe–F bond lengths are 2.00 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- and two equivalent F1- atoms to form FeO4F2 octahedra that share corners with two equivalent VO4F2 octahedra, corners with four equivalent LiO4F square pyramids, and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are two shorter (1.98 Å) and two longer (2.02 Å) Fe–O bond lengths. Both Fe–F bond lengths are 2.01 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 a cornercorner with one VO4F2 octahedra, corners with three FeO4F2 octahedra, corners with two LiO4F square pyramids, and an edgeedge with one LiO4F square pyramid. The corner-sharing octahedra tilt angles range from 30–53°. 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 a cornercorner with one FeO4F2 octahedra, corners with three VO4F2 octahedra, corners with two LiO4F square pyramids, and an edgeedge with one LiO4F square pyramid. The corner-sharing octahedra tilt angles range from 31–53°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Fe3+, and one P5+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one V3+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one V3+ 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 bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V3+, and one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one Fe3+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Fe4P9O32 by Materials Project

Li3Fe4P9O32 crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a rectangular see-saw-like geometry to four equivalent O atoms. There are two shorter (2.12 Å) and two longer (2.17 Å) Li–O bond lengths. In the second Li site, Li is bonded in a 4-coordinate geometry to four equivalent O atoms. All Li–O bond lengths are 2.54 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.05 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 equivalent FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–49°. 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 FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the third P site, P is bonded to four equivalent O atoms to form PO4 tetrahedra that share corners with four equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 47°. All P–O bond lengths are 1.55 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Fe and one P atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Li and one P atom. In the sixth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Fe and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsFe3P3O14 by Materials Project

CsFe3P3O14 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Cs–O bond distances ranging from 3.26–3.49 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 two equivalent PO4 tetrahedra, corners with two equivalent FeO5 trigonal bipyramids, and an edgeedge with one PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.14 Å. In the second Fe site, Fe is bonded to five O atoms to form FeO5 trigonal bipyramids that share a cornercorner with one FeO6 octahedra and corners with five PO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Fe–O bond distances ranging from 1.90–2.11 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 equivalent FeO5 trigonal bipyramids and an edgeedge with one FeO6 octahedra. There is two shorter (1.54 Å) and two longer (1.57 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with three equivalent FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 46°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Cs, one Fe, and one P atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Cs, one Fe, and one P atom. In the third O site, O is bonded in a distorted single-bond geometry to one Cs and one Fe atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Cs, one Fe, and one P atom. In the fifth O site, O is bonded in a 3-coordinate geometry to two Fe and one P atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one Cs, 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5Ca2Fe3(PO4)6 by Materials Project

Na5Ca2Fe3(PO4)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.72 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–3.00 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.79 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one FeO6 octahedra and corners with six PO4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Na–O bond distances ranging from 2.28–2.62 Å. In the fifth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.99 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.22–2.82 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.46 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 and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.17 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one NaO6 octahedra and corners with six PO4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Fe–O bond distances ranging from 2.04–2.11 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.24 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 NaO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–70°. 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 a cornercorner with one NaO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NaO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 43–55°. 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 a cornercorner with one NaO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 31–51°. 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 NaO6 octahedra and corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 40–56°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NaO6 octahedra and corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 25–53°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Ca2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ca2+, one Fe3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Fe3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Fe3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Fe3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ca2+, one Fe3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Ca2+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one Ca2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one Fe3+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ca2+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ca2+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Ca2+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ca2+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe3+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe3+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Fe2P2(CO7)2 by Materials Project

Li5Fe2P2(CO7)2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first 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 1.95–2.16 Å. In the second 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 1.93–2.67 Å. In the third 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 2.09–2.57 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, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 68–82°. There are a spread of Li–O bond distances ranging from 2.07–2.58 Å. In the fifth 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 1.94–2.32 Å. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to six O2- 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 1.99–2.23 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to six O2- 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 2.05–2.29 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the second 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 1.27–1.33 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 41–58°. 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 four FeO6 octahedra and corners with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 38–51°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Fe+2.50+, and one C4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one C4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Fe+2.50+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe+2.50+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe+2.50+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe+2.50+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe+2.50+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe+2.50+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe+2.50+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe+2.50+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe+2.50+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe+2.50+, and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a tetrahedral geometry to three Li1+ and one C4+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Fe+2.50+, and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe2Cu8P4O21 by Materials Project

Fe2Cu8P4O21 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four PO4 tetrahedra, corners with two equivalent CuO5 trigonal bipyramids, edges with two equivalent FeO6 octahedra, and edges with two equivalent CuO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.01–2.10 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with two equivalent PO4 tetrahedra, corners with three CuO5 trigonal bipyramids, edges with two equivalent FeO6 octahedra, and edges with two equivalent CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.91–2.16 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with two equivalent FeO6 octahedra, corners with two equivalent PO4 tetrahedra, a cornercorner with one CuO5 trigonal bipyramid, and edges with four CuO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of Cu–O bond distances ranging from 1.95–2.08 Å. In the third Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with four PO4 tetrahedra, a cornercorner with one CuO5 trigonal bipyramid, and edges with three CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.16 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 two equivalent FeO6 octahedra and corners with six CuO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 49°. 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 FeO6 octahedra and corners with six CuO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 53°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one Cu2+, and one P5+ atom. In the fifth O2- site, O2- is bonded to two equivalent Fe3+ and two Cu2+ atoms to form corner-sharing OFe2Cu2 trigonal pyramids. In the sixth O2- site, O2- is bonded to four Cu2+ atoms to form distorted corner-sharing OCu4 trigonal pyramids. In the seventh O2- site, O2- is bonded in a square co-planar geometry to four Cu2+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Fe3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na22CaFe6P12(O8F)6 by Materials Project

Na22CaFe6P12(O8F)6 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are ten inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.29–2.59 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.28–2.53 Å. In the third Na site, Na is bonded to three equivalent O and three equivalent F atoms to form distorted NaO3F3 octahedra that share corners with three equivalent FeO5F octahedra and corners with three equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 18°. All Na–O bond lengths are 2.46 Å. All Na–F bond lengths are 2.50 Å. In the fourth Na site, Na is bonded to three equivalent O and three equivalent F atoms to form distorted NaO3F3 octahedra that share corners with three equivalent FeO5F octahedra, corners with three equivalent PO4 tetrahedra, and edges with three equivalent NaO5F octahedra. The corner-sharing octahedral tilt angles are 20°. All Na–O bond lengths are 2.51 Å. All Na–F bond lengths are 2.47 Å. In the fifth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. All Na–O bond lengths are 2.54 Å. In the sixth Na site, Na is bonded to five O and one F atom to form distorted NaO5F octahedra that share corners with five PO4 tetrahedra, an edgeedge with one NaO3F3 octahedra, and edges with two equivalent FeO5F octahedra. There are a spread of Na–O bond distances ranging from 2.25–2.62 Å. The Na–F bond length is 2.36 Å. In the seventh Na site, Na is bonded in a 6-coordinate geometry to five O and one F atom. There are a spread of Na–O bond distances ranging from 2.26–2.58 Å. The Na–F bond length is 2.46 Å. In the eighth Na site, Na is bonded in a 6-coordinate geometry to six O and three equivalent F atoms. There are three shorter (2.52 Å) and three longer (2.86 Å) Na–O bond lengths. All Na–F bond lengths are 2.37 Å. In the ninth Na site, Na is bonded in a 4-coordinate geometry to four O and two equivalent F atoms. There are a spread of Na–O bond distances ranging from 2.30–2.71 Å. There are one shorter (2.37 Å) and one longer (2.74 Å) Na–F bond lengths. In the tenth Na site, Na is bonded in a 6-coordinate geometry to four O and two equivalent F atoms. There are a spread of Na–O bond distances ranging from 2.31–2.74 Å. There are one shorter (2.31 Å) and one longer (2.67 Å) Na–F bond lengths. Ca is bonded to six O atoms to form CaO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.40 Å) and three longer (2.41 Å) Ca–O bond lengths. 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 a cornercorner with one NaO3F3 octahedra and corners with five PO4 tetrahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Fe–O bond distances ranging from 1.97–2.08 Å. The Fe–F bond length is 2.09 Å. In the second Fe site, Fe is bonded to five O and one F atom to form FeO5F octahedra that share a cornercorner with one NaO3F3 octahedra, corners with five PO4 tetrahedra, and edges with two equivalent NaO5F octahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of Fe–O bond distances ranging from 1.97–2.14 Å. The Fe–F bond length is 2.02 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 a cornercorner with one NaO5F octahedra, a cornercorner with one CaO6 octahedra, and corners with two FeO5F octahedra. The corner-sharing octahedra tilt angles range from 37–54°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NaO5F octahedra, a cornercorner with one CaO6 octahedra, and corners with two FeO5F octahedra. The corner-sharing octahedra tilt angles range from 36–74°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three NaO3F3 octahedra and corners with three FeO5F octahedra. The corner-sharing octahedra tilt angles range from 34–63°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two NaO3F3 octahedra and corners with three FeO5F octahedra. The corner-sharing octahedra tilt angles range from 32–61°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to two Na, one Ca, and one P atom. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to two Na, one Ca, and one P atom. In the third O site, O is bonded in a 4-coordinate geometry to two Na, one Fe, and one P atom. In the fourth O site, O is bonded in a 4-coordinate geometry to two Na, one Fe, and one P atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one P atom. In the sixth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Na, one Fe, and one P atom. In the seventh O site, O is bonded in a 3-coordinate geometry to two Na and one P atom. In the eighth O site, O is bonded in a 3-coordinate geometry to two Na and one P atom. In the ninth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Na and one P atom. In the tenth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Na and one P atom. In the eleventh O site, O is bonded in a 5-coordinate geometry to three Na, one Fe, and one P atom. In the twelfth O site, O is bonded in a 5-coordinate geometry to three Na, one Fe, and one P atom. In the thirteenth O site, O is bonded in a distorted trigonal pyramidal geometry to two Na, one Fe, and one P atom. In the fourteenth O site, O is bonded in a 2-coordinate geometry to three Na, one Fe, and one P atom. In the fifteenth O site, O is bonded in a 4-coordinate geometry to two Na, one Fe, and one P atom. In the sixteenth O site, O is bonded in a 4-coordinate geometry to two Na, one Fe, and one P atom. There are two inequivalent F sites. In the first F site, F is bonded in a 6-coordinate geometry to five Na and one Fe atom. In the second F site, F is bonded in a 5-coordinate geometry to four Na and one Fe atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiFeP2O7 by Materials Project

LiFeP2O7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.88–2.22 Å. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.20 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.90–2.14 Å. In the second Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.91–2.17 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 a cornercorner with one PO4 tetrahedra and corners with three FeO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.48–1.72 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with three FeO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.48–1.72 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with three FeO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.48–1.72 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with three FeO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.48–1.72 Å. There are fourteen 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 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ 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 bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Fe3+ and two P5+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to one Fe3+ and two P5+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe7Te(PO4)12 by Materials Project

Fe7Te(PO4)12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.04 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.02 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.01 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.02 Å. In the fifth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.02 Å. In the sixth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.03 Å. In the seventh Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There is two shorter (1.99 Å) and four longer (2.00 Å) Fe–O bond length. There are twelve 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 TeO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 21–29°. 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 four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 24–25°. There is one shorter (1.53 Å) and three longer (1.54 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 24–26°. There is one shorter (1.53 Å) and three longer (1.54 Å) P–O bond length. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one TeO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 24–33°. There are a spread of P–O bond distances ranging from 1.52–1.61 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 9–35°. There is three shorter (1.54 Å) and one 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. The corner-sharing octahedra tilt angles range from 9–34°. There is one shorter (1.53 Å) and three longer (1.54 Å) P–O bond length. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one TeO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 13–39°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the eighth 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 11–35°. There is one shorter (1.53 Å) and three longer (1.54 Å) P–O bond length. In the ninth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one TeO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–38°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the tenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one TeO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 11–37°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the eleventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one TeO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 12–38°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the twelfth 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 8–35°. There is two shorter (1.53 Å) and two longer (1.54 Å) P–O bond length. Te is bonded to six O atoms to form TeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Te–O bond distances ranging from 1.94–1.96 Å. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to 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. In the seventh O site, O is bonded in a linear geometry to one Fe and one P atom. In the eighth O site, O is bonded in a linear 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 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 bent 150 degrees geometry to 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 linear geometry to one Fe and one P atom. In the eighteenth O site, O is bonded in a linear 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 bent 150 degrees geometry to one Fe and one P atom. In the twenty-fifth O site, O is bonded in a bent 150 degrees geometry to 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 P and one Te atom. In the twenty-eighth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twenty-ninth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the thirtieth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the thirty-first O site, O is bonded in a linear geometry to one Fe and one P atom. In the thirty-second O site, O is bonded in a linear geometry to one P and one Te atom. In the thirty-third O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the thirty-fourth O site, O is bonded in a bent 150 degrees geometry to one P and one Te atom. In the thirty-fifth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the thirty-sixth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the thirty-seventh O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the thirty-eighth O site, O is bonded in a bent 150 degrees geometry to one P and one Te atom. In the thirty-ninth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the fortieth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the forty-first O site, O is bonded in a linear geometry to one Fe and one P atom. In the forty-second O site, O is bonded in a linear geometry to one Fe and one P atom. In the forty-third O site, O is bonded in a bent 150 degrees geometry to one P and one Te atom. In the forty-fourth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the forty-fifth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the forty-sixth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the forty-seventh O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the forty-eighth O site, O is bonded in a bent 150 degrees geometry to one P and one Te atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn3Fe9(PO4)8 by Materials Project

Fe9Zn3(PO4)8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 pentagonal pyramids, corners with two equivalent PO4 tetrahedra, edges with two equivalent FeO6 pentagonal pyramids, and edges with two equivalent PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.13–2.20 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 pentagonal pyramids that share a cornercorner with one FeO6 octahedra, a cornercorner with one ZnO6 octahedra, corners with four FeO6 pentagonal pyramids, corners with four PO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–64°. There are a spread of Fe–O bond distances ranging from 2.09–2.42 Å. In the third Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 pentagonal pyramids that share a cornercorner with one FeO6 octahedra, a cornercorner with one ZnO6 octahedra, corners with four FeO6 pentagonal pyramids, corners with four PO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–64°. There are a spread of Fe–O bond distances ranging from 2.08–2.44 Å. In the fourth Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 pentagonal pyramids that share corners with two equivalent ZnO6 octahedra, corners with four FeO6 pentagonal pyramids, corners with four PO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–64°. There are a spread of Fe–O bond distances ranging from 2.08–2.42 Å. In the fifth Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 pentagonal pyramids that share corners with two equivalent ZnO6 octahedra, corners with four FeO6 pentagonal pyramids, corners with four PO4 tetrahedra, an edgeedge with one FeO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–64°. There are a spread of Fe–O bond distances ranging from 2.08–2.42 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with four FeO6 pentagonal pyramids, corners with two PO4 tetrahedra, edges with two FeO6 pentagonal pyramids, and edges with two PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.14–2.17 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with four FeO6 pentagonal pyramids, corners with two equivalent PO4 tetrahedra, edges with two equivalent FeO6 pentagonal pyramids, and edges with two equivalent PO4 tetrahedra. There are two shorter (2.12 Å) and four longer (2.18 Å) Zn–O bond lengths. There are four 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 ZnO6 octahedra, corners with four FeO6 pentagonal pyramids, an edgeedge with one ZnO6 octahedra, and an edgeedge with one FeO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 54°. There are a spread of P–O bond distances ranging from 1.54–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one ZnO6 octahedra, corners with four FeO6 pentagonal pyramids, an edgeedge with one ZnO6 octahedra, and an edgeedge with one FeO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 54°. There is three shorter (1.55 Å) and one longer (1.60 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 ZnO6 octahedra, corners with four FeO6 pentagonal pyramids, an edgeedge with one FeO6 octahedra, and an edgeedge with one FeO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 54°. There is three shorter (1.55 Å) and one longer (1.59 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with four FeO6 pentagonal pyramids, an edgeedge with one ZnO6 octahedra, and an edgeedge with one FeO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 54°. There are a spread of P–O bond distances ranging from 1.54–1.60 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Fe2+, one Zn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Fe2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Fe2+, one Zn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe2+, one Zn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe2+, one Zn2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe2+, one Zn2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe2+, one Zn2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Fe2+, one Zn2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Fe2+, one Zn2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe2+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Fe2+, one Zn2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiFe3P3O11 by Materials Project

LiFe3P3O11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.02 Å. There are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with two FeO6 octahedra, corners with four PO4 tetrahedra, edges with three FeO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–74°. There are a spread of Fe–O bond distances ranging from 2.04–2.43 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two FeO6 octahedra, corners with four PO4 tetrahedra, edges with three FeO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 66–74°. There are a spread of Fe–O bond distances ranging from 2.06–2.33 Å. In the third Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two FeO6 octahedra, corners with six PO4 tetrahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–66°. There are a spread of Fe–O bond distances ranging from 2.06–2.36 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 six FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–53°. There are a spread of P–O bond distances ranging from 1.50–1.67 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 edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. There are eleven 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 bent 150 degrees geometry to one Fe2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Fe2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Fe2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Fe4(P2O7)4 by Materials Project

Li7Fe4(P2O7)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven 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 1.96–2.35 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, and an edgeedge with one FeO6 octahedra. There are a spread of Li–O bond distances ranging from 1.93–2.10 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.90–1.98 Å. In the fourth 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 1.96–2.58 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 1.95–2.43 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.89–1.99 Å. In the seventh Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with five PO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, an edgeedge with one FeO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.85–2.62 Å. There are four inequivalent Fe+2.25+ sites. In the first Fe+2.25+ site, Fe+2.25+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one LiO5 trigonal bipyramid, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 2.14–2.22 Å. In the second Fe+2.25+ site, Fe+2.25+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, corners with five PO4 tetrahedra, and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.08–2.24 Å. In the third Fe+2.25+ site, Fe+2.25+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with five PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.10–2.31 Å. In the fourth Fe+2.25+ site, Fe+2.25+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.96–2.14 Å. There are eight 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 FeO6 octahedra, a cornercorner with one LiO4 tetrahedra, a cornercorner with one PO4 tetrahedra, and corners with two FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, and a cornercorner with one FeO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 40°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two equivalent LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and corners with two FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 57°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra, a cornercorner with one LiO4 tetrahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 26–57°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra, a cornercorner with one LiO4 tetrahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 32–47°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with three LiO4 tetrahedra, and corners with two FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 54°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, and corners with two FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 55°. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, and a cornercorner with one FeO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 38°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.25+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.25+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 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 Fe+2.25+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe+2.25+, and one P5+ atom. In the seventh O2- site, O2- is bonded to two Li1+, one Fe+2.25+, and one P5+ atom to form distorted corner-sharing OLi2FeP tetrahedra. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.25+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe+2.25+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded to two Li1+, one Fe+2.25+, and one P5+ atom to form distorted corner-sharing OLi2FeP tetrahedra. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe+2.25+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe+2.25+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Fe+2.25+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe+2.25+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.25+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe+2.25+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe+2.25+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.25+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe+2.25+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe+2.25+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Li1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2FePCO7 by Materials Project

Na2FeCPO7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.85 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.71 Å. In the third Na1+ site, Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share a cornercorner with one FeO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one FeO6 octahedra, an edgeedge with one PO4 tetrahedra, a faceface with one FeO6 octahedra, and a faceface with one NaO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 67°. There are a spread of Na–O bond distances ranging from 2.24–2.67 Å. In the fourth Na1+ site, Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share a cornercorner with one FeO6 octahedra, corners with two equivalent PO4 tetrahedra, an edgeedge with one FeO6 octahedra, an edgeedge with one PO4 tetrahedra, a faceface with one FeO6 octahedra, and a faceface with one NaO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 63°. There are a spread of Na–O bond distances ranging from 2.24–2.69 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share a cornercorner with one NaO7 pentagonal bipyramid, corners with four PO4 tetrahedra, and edges with two NaO7 pentagonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.91–2.27 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share a cornercorner with one NaO7 pentagonal bipyramid, corners with four PO4 tetrahedra, and faces with two NaO7 pentagonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.94–2.21 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.27 Å) and two longer (1.31 Å) C–O bond length. In the second 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 1.27–1.32 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra, corners with three NaO7 pentagonal bipyramids, and an edgeedge with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 35–43°. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra, a cornercorner with one NaO7 pentagonal bipyramid, and an edgeedge with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 33–48°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Fe3+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Fe3+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Fe3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 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 Na1+, one Fe3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom.

36 MATERIALS SCIENCE↗