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DOE OSTI2020

Materials Data on Na2FePCO7 by Materials Project

Na2FeCPO7 crystallizes in the monoclinic P2_1/m 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 2.27–2.81 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.13 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.25–1.33 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–49°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Fe3+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted tetrahedral geometry to two equivalent Na1+, one Fe3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Fe3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Fe3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaMg2MnFe2(P2O13)2 by Materials Project

CaMg2MnFe2(P2O13)2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Ca is bonded to eight O atoms to form distorted CaO8 hexagonal bipyramids that share edges with two equivalent MnO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with four PO4 tetrahedra. There are six shorter (2.46 Å) and two longer (2.56 Å) Ca–O bond lengths. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with two equivalent PO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.15 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 1.98–2.20 Å. Mn is bonded to six O atoms to form MnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent PO4 tetrahedra, edges with two equivalent CaO8 hexagonal bipyramids, and edges with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Mn–O bond distances ranging from 1.93–1.95 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 FeO6 octahedra, corners with four PO4 tetrahedra, and edges with two equivalent CaO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of Fe–O bond distances ranging from 1.85–2.18 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–49°. There are a spread of Fe–O bond distances ranging from 1.86–2.08 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra, an edgeedge with one CaO8 hexagonal bipyramid, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one MnO6 octahedra, corners with two FeO6 octahedra, and an edgeedge with one CaO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 35–52°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Ca, one Mn, and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Mg and one P atom. In the third O site, O is bonded in a 3-coordinate geometry to one Ca, one Fe, and one P atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Mn, one Fe, and one P atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one Ca, one Mn, and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Mg and one P atom. In the seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ca, one Fe, and one P atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Fe and one P atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to two Fe atoms. In the tenth O site, O is bonded in a distorted single-bond geometry to one Mg atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to one Mg atom. In the twelfth O site, O is bonded in a single-bond geometry to one Mg atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to one Mg atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe2PCO7 by Materials Project

Fe2CPO7 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 six O2- atoms to form FeO6 octahedra that share corners with four equivalent PO4 tetrahedra and edges with three FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.82–2.17 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 three equivalent PO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.89–2.12 Å. C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with seven FeO6 octahedra. The corner-sharing octahedra tilt angles range from 38–57°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two Fe+2.50+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.50+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe+2.50+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Fe+2.50+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.50+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.50+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe+2.50+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Fe3Sb(PO4)6 by Materials Project

Li7Fe3Sb(PO4)6 is Esseneite-derived structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 64–72°. There are a spread of Li–O bond distances ranging from 1.98–2.13 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.23 Å. In the third Li1+ site, Li1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.22 Å) and three longer (2.67 Å) Li–O bond lengths. There are three inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and edges with three equivalent LiO4 tetrahedra. There are three shorter (2.01 Å) and three longer (2.02 Å) Fe–O bond lengths. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with three equivalent LiO4 tetrahedra and corners with six PO4 tetrahedra. There are three shorter (1.97 Å) and three longer (2.15 Å) Fe–O bond lengths. In the third Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent LiO4 tetrahedra and corners with six PO4 tetrahedra. There are three shorter (2.13 Å) and three longer (2.24 Å) Fe–O bond lengths. Sb3+ is bonded to six O2- atoms to form distorted SbO6 pentagonal pyramids that share corners with six PO4 tetrahedra. There are three shorter (2.16 Å) and three longer (2.42 Å) Sb–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 corners with three FeO6 octahedra, a cornercorner with one SbO6 pentagonal pyramid, and corners with three equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–61°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra, a cornercorner with one SbO6 pentagonal pyramid, and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–41°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe+2.67+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.67+, and one P5+ atom. In the fourth O2- site, O2- is bonded to two Li1+, one Fe+2.67+, and one P5+ atom to form distorted edge-sharing OLi2FeP trigonal pyramids. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe+2.67+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.67+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, one Sb3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Li1+, one Fe+2.67+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe3(PO8)2 by Materials Project

Fe3(PO8)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. 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. There are two shorter (1.90 Å) and four longer (2.11 Å) Fe–O bond lengths. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four equivalent PO4 tetrahedra and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.13 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 27–51°. There are a spread of P–O bond distances ranging from 1.54–1.60 Å. There are five 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 3-coordinate geometry to two equivalent 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 water-like geometry to one Fe and one O atom. The O–O bond length is 1.30 Å. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Fe and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe3(PO8)2 by Materials Project

Fe3(PO8)2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Fe3(PO8)2 sheets oriented in the (0, 1, 0) direction. 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. There are two shorter (1.88 Å) and four longer (2.17 Å) Fe–O bond lengths. In the second Fe site, Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with four equivalent PO4 tetrahedra and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.06 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 28–55°. There is three shorter (1.54 Å) and one longer (1.58 Å) P–O bond length. There are five 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 3-coordinate geometry to two equivalent 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 bent 120 degrees geometry to one Fe and one O atom. The O–O bond length is 1.28 Å. In the fifth O site, O is bonded in a 2-coordinate geometry to one Fe and one O atom. The O–O bond length is 1.33 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe7(P2O7)4 by Materials Project

Fe2Fe5(P2O7)4 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are five inequivalent Fe+2.29+ sites. In the first Fe+2.29+ site, Fe+2.29+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six PO4 tetrahedra and edges with three FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.16–2.30 Å. In the second Fe+2.29+ site, Fe+2.29+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six PO4 tetrahedra, corners with two equivalent FeO5 trigonal bipyramids, and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.06–2.38 Å. In the third Fe+2.29+ site, Fe+2.29+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share a cornercorner with one FeO6 octahedra, corners with five PO4 tetrahedra, and edges with two FeO6 octahedra. The corner-sharing octahedral tilt angles are 69°. There are a spread of Fe–O bond distances ranging from 2.10–2.27 Å. In the fourth Fe+2.29+ site, Fe+2.29+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one FeO6 octahedra, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.93–2.14 Å. In the fifth Fe+2.29+ site, Fe+2.29+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.03–2.26 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two equivalent FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 22–55°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. 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 PO4 tetrahedra, and corners with two equivalent FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–61°. There are a spread of P–O bond distances ranging from 1.51–1.60 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 PO4 tetrahedra, and a cornercorner with one FeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 43–56°. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.29+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.29+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.29+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.29+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.29+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe+2.29+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe+2.29+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe+2.29+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.29+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.29+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.29+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.29+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Fe3Co(PO4)6 by Materials Project

Li7Fe3Co(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three 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 2.10–2.18 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.04–2.28 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.13 Å) and three longer (2.74 Å) Li–O bond lengths. 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 three shorter (2.00 Å) and three longer (2.11 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. There are three shorter (1.98 Å) and three longer (2.12 Å) Fe–O bond lengths. 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 three shorter (1.99 Å) and three longer (2.09 Å) Fe–O bond lengths. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.01 Å) and three longer (2.14 Å) Co–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 CoO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 24–43°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 32–44°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, 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 see-saw-like geometry to two equivalent Li1+, one Fe3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two 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 4-coordinate geometry to two equivalent Li1+, one Co2+, 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3FeSb2(PO4)6 by Materials Project

Ti3FeSb2(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.98 Å) and three longer (2.09 Å) Ti–O bond lengths. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.92 Å) and three longer (2.09 Å) Ti–O bond lengths. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.95 Å) and three longer (2.13 Å) Ti–O bond lengths. Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.99 Å) and three longer (2.24 Å) Fe–O bond lengths. There are two inequivalent Sb+1.50+ sites. In the first Sb+1.50+ site, Sb+1.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.21 Å) and three longer (2.50 Å) Sb–O bond lengths. In the second Sb+1.50+ site, Sb+1.50+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.34 Å) and three longer (2.42 Å) Sb–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 FeO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–49°. There is two shorter (1.54 Å) and two longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 28–45°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Sb+1.50+, 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 3-coordinate geometry to one Ti4+, one Sb+1.50+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Fe3+, one Sb+1.50+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Ti4+, one Sb+1.50+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe3P3O11 by Materials Project

Fe3P3O11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Fe+2.33+ sites. In the first Fe+2.33+ site, Fe+2.33+ is bonded to six O2- atoms to form distorted 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 50–67°. There are a spread of Fe–O bond distances ranging from 1.97–2.22 Å. In the second Fe+2.33+ site, Fe+2.33+ 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 50–68°. There are a spread of Fe–O bond distances ranging from 1.97–2.55 Å. In the third Fe+2.33+ site, Fe+2.33+ 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 67–68°. There are a spread of Fe–O bond distances ranging from 2.10–2.41 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 four FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–56°. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. In the second 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 40–61°. There are a spread of P–O bond distances ranging from 1.52–1.60 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 45–53°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Fe+2.33+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.33+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Fe+2.33+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.33+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Fe+2.33+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.33+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a water-like geometry to one Fe+2.33+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe+2.33+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe+2.33+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.33+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Fe(PO4)2 by Materials Project

Li3Fe(PO4)2 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 five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one FeO6 octahedra, corners with five PO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, corners with three equivalent LiO4 trigonal pyramids, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Li–O bond distances ranging from 2.05–2.43 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one FeO6 octahedra, corners with five PO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, corners with three equivalent LiO4 trigonal pyramids, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Li–O bond distances ranging from 2.04–2.40 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one FeO6 octahedra, corners with five PO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, corners with three equivalent LiO4 trigonal pyramids, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Li–O bond distances ranging from 2.05–2.39 Å. In the fourth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one FeO6 octahedra, corners with five PO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, corners with three equivalent LiO4 trigonal pyramids, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Li–O bond distances ranging from 2.05–2.41 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two FeO6 octahedra, corners with four PO4 tetrahedra, and corners with six LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 76°. There are a spread of Li–O bond distances ranging from 2.03–2.05 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two FeO6 octahedra, corners with four PO4 tetrahedra, and corners with six LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 76°. There are a spread of Li–O bond distances ranging from 2.03–2.05 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, corners with two LiO5 trigonal bipyramids, corners with two LiO4 trigonal pyramids, and edges with two LiO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.97–2.17 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra, corners with two LiO5 trigonal bipyramids, corners with two LiO4 trigonal pyramids, and edges with two LiO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.97–2.16 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent FeO6 octahedra, corners with five LiO5 trigonal bipyramids, and corners with two equivalent LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 35–62°. 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, corners with five LiO5 trigonal bipyramids, and corners with two equivalent LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 35–62°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent FeO6 octahedra, corners with five LiO5 trigonal bipyramids, and corners with two equivalent LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 35–62°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent FeO6 octahedra, corners with five LiO5 trigonal bipyramids, and corners with two equivalent LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 36–62°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Fe3+, and one P5+ atom to form distorted corner-sharing OLi2FeP trigonal pyramids. In the second O2- site, O2- is bonded to two Li1+, one Fe3+, and one P5+ atom to form distorted corner-sharing OLi2FeP trigonal pyramids. 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 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the fifth O2- site, O2- is bonded to three Li1+ and one P5+ atom to form distorted corner-sharing OLi3P trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the tenth O2- site, O2- is bonded to three Li1+ and one P5+ atom to form distorted corner-sharing OLi3P trigonal pyramids. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. 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 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded to two Li1+, one Fe3+, and one P5+ atom to form distorted corner-sharing OLi2FeP trigonal pyramids. In the sixteenth O2- site, O2- is bonded to two Li1+, one Fe3+, and one P5+ atom to form distorted corner-sharing OLi2FeP trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeBi2PO8 by Materials Project

FeBi2PO8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.86–2.11 Å. Bi4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.59 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There is two shorter (1.53 Å) and two longer (1.57 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Bi4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Fe3+, one Bi4+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+ and two equivalent Bi4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one Bi4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe3P2PbO14 by Materials Project

Fe3PbP2O14 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–39°. There are a spread of Fe–O bond distances ranging from 1.85–1.97 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent PbO6 octahedra, and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–58°. There are a spread of Fe–O bond distances ranging from 1.90–2.07 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent PO4 tetrahedra, and edges with two equivalent PbO6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Fe–O bond distances ranging from 1.84–2.12 Å. Pb is bonded to six O atoms to form distorted PbO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent PO4 tetrahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Pb–O bond distances ranging from 2.06–2.49 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent PbO6 octahedra and corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–71°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Fe and one P atom. In the second O site, O is bonded in a 3-coordinate geometry to one Fe, one Pb, and one P atom. In the third O site, O is bonded in a 3-coordinate geometry to one Fe, one Pb, and one P atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Fe and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to two Fe atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to two Fe atoms. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Fe and one Pb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2FePCO7 by Materials Project

Na2FeCPO7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two 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 2.38–2.80 Å. In the second 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, and a faceface with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Na–O bond distances ranging from 2.24–2.70 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one NaO7 pentagonal bipyramid, corners with four equivalent PO4 tetrahedra, an edgeedge with one NaO7 pentagonal bipyramid, and a faceface with one NaO7 pentagonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.98–2.14 Å. 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. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent FeO6 octahedra, corners with two equivalent NaO7 pentagonal bipyramids, and an edgeedge with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 34–42°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one P5+ 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 1-coordinate geometry to two Na1+, one Fe3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Fe3+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2FePCO7 by Materials Project

Na2FeCPO7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two 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 2.39–2.79 Å. In the second 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, and a faceface with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Na–O bond distances ranging from 2.25–2.72 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one NaO7 pentagonal bipyramid, corners with four equivalent PO4 tetrahedra, an edgeedge with one NaO7 pentagonal bipyramid, and a faceface with one NaO7 pentagonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.97–2.14 Å. 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. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent FeO6 octahedra, corners with two equivalent NaO7 pentagonal bipyramids, and an edgeedge with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 34–43°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one P5+ 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 1-coordinate geometry to two Na1+, one Fe3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Fe3+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2FePCO7 by Materials Project

Na2FeCPO7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two 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 2.38–2.79 Å. In the second 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, and a faceface with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Na–O bond distances ranging from 2.24–2.73 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one NaO7 pentagonal bipyramid, corners with four equivalent PO4 tetrahedra, an edgeedge with one NaO7 pentagonal bipyramid, and a faceface with one NaO7 pentagonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.97–2.15 Å. 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. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent FeO6 octahedra, corners with two equivalent NaO7 pentagonal bipyramids, and an edgeedge with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 34–43°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one P5+ 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 1-coordinate geometry to two Na1+, one Fe3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Fe3+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsNa2Fe3P4ClO14 by Materials Project

CsNa2Fe3P4O14Cl crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to twelve O2- and two equivalent Cl1- atoms. There are a spread of Cs–O bond distances ranging from 3.21–3.65 Å. Both Cs–Cl bond lengths are 3.49 Å. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.68 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to five O2- and one Cl1- atom. There are a spread of Fe–O bond distances ranging from 2.09–2.21 Å. The Fe–Cl bond length is 2.91 Å. In the second Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to four O2- and two equivalent Cl1- atoms. There are two shorter (1.97 Å) and two longer (2.36 Å) Fe–O bond lengths. There are one shorter (2.52 Å) and one longer (2.78 Å) Fe–Cl bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.63 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent 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 2-coordinate geometry to two equivalent Cs1+, one Fe2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+, one Na1+, one Fe2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+ and two P5+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, two equivalent Na1+, one Fe2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe2+ and one P5+ atom. Cl1- is bonded in a 6-coordinate geometry to two equivalent Cs1+ and four Fe2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiFeP2O7 by Materials Project

LiFeP2O7 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.90–2.69 Å. Fe3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.89–1.94 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 PO4 tetrahedra and corners with three equivalent LiO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.47–1.66 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 two equivalent LiO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.48–1.65 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, 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 bent 150 degrees geometry to one Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, 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.

36 MATERIALS SCIENCE↗