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DOE OSTI2020

Materials Data on Fe3PO7 by Materials Project

Fe3PO7 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two equivalent PO4 tetrahedra, corners with four equivalent FeO5 trigonal bipyramids, and edges with two equivalent FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.93–2.23 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six equivalent FeO5 trigonal bipyramids. There is three shorter (1.54 Å) and one longer (1.59 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Fe3+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Fe3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe2PO5 by Materials Project

Fe2(PO4)O crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Fe+2.50+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent FeO6 octahedra, corners with four equivalent PO4 tetrahedra, and faces with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are two shorter (2.08 Å) and four longer (2.09 Å) Fe–O bond lengths. P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share corners with eight equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 41°. All P–O bond lengths are 1.55 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Fe+2.50+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Fe+2.50+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe2P2O7 by Materials Project

Fe2P2O7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.03–2.61 Å. In the second Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.03–2.62 Å. 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 1.53–1.59 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 1.53–1.59 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Fe2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Fe2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Fe2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FePO4 by Materials Project

FePO4 is quartz (alpha)-derived structured and crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. There is two shorter (1.88 Å) and two longer (1.89 Å) Fe–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent FeO4 tetrahedra. All P–O bond lengths are 1.55 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe3(PO4)2 by Materials Project

Fe3(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 pentagonal pyramids that share corners with two equivalent FeO6 octahedra, corners with four equivalent FeO6 pentagonal pyramids, corners with four equivalent PO4 tetrahedra, an edgeedge with one FeO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–65°. There are a spread of Fe–O bond distances ranging from 2.07–2.42 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent 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 2.13–2.22 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with four equivalent FeO6 pentagonal pyramids, an edgeedge with one FeO6 octahedra, and an edgeedge with one FeO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 53°. There is three shorter (1.55 Å) and one longer (1.59 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Fe2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two 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 3-coordinate geometry to two equivalent Fe2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe3(PO4)4 by Materials Project

Fe3(PO4)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to five O atoms to form FeO5 trigonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.91–2.00 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 1.98–2.04 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with three equivalent FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with two equivalent FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 28–33°. All P–O bond lengths are 1.54 Å. There are eight 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 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 bent 150 degrees geometry to one Fe and one P atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe3(PO4)4 by Materials Project

Fe3(PO4)4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Fe3(PO4)4 sheet oriented in the (0, 1, 0) direction. there are four 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 six PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–59°. There are a spread of Fe–O bond distances ranging from 1.93–2.11 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–59°. There are a spread of Fe–O bond distances ranging from 1.96–2.15 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are a spread of Fe–O bond distances ranging from 1.97–2.15 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with six PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are a spread of Fe–O bond distances ranging from 1.93–2.11 Å. There are four inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 36–52°. There is two shorter (1.52 Å) and two longer (1.60 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 36–53°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. There are sixteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to 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 distorted bent 150 degrees geometry to one Fe and one P atom. In the fourth O site, O is bonded in a single-bond geometry to 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 distorted trigonal planar geometry to two Fe and one P atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Fe and one P atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to two Fe and one P atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Fe and one P atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Fe and one P atom. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to two Fe and one P atom. In the twelfth O site, O is bonded in a bent 120 degrees geometry to one Fe and one P atom. In the thirteenth O site, O is bonded in a distorted trigonal planar geometry to two 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 distorted bent 150 degrees geometry to one Fe and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe5(P3O11)2 by Materials Project

Fe5(P3O11)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Fe+2.80+ sites. In the first Fe+2.80+ site, Fe+2.80+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four PO4 tetrahedra, 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 1.97–2.45 Å. In the second Fe+2.80+ site, Fe+2.80+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 1.92–2.49 Å. In the third Fe+2.80+ site, Fe+2.80+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent FeO6 octahedra and corners with six PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–64°. There are a spread of Fe–O bond distances ranging from 1.96–2.08 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 FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–62°. 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 corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.63 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 an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.80+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.80+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.80+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.80+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe+2.80+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.80+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.80+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Fe+2.80+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe+2.80+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Fe+2.80+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe(PO3)4 by Materials Project

Fe(PO3)4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. 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 2.00–2.03 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 equivalent FeO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. 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 two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There is two shorter (1.51 Å) and two longer (1.61 Å) P–O bond length. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted 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 two equivalent P atoms. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two equivalent P atoms. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one P atom. In the sixth O site, O is bonded in a single-bond geometry to one P atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to two P atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe3(PO4)4 by Materials Project

Fe3(PO4)4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Fe sites. In the first Fe site, Fe is bonded to five O atoms to form distorted FeO5 trigonal bipyramids that share a cornercorner with one FeO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one FeO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Fe–O bond distances ranging from 1.84–2.12 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and a cornercorner with one FeO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.96–2.22 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.91–2.25 Å. There are four inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra and a cornercorner with one FeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 19–43°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 26–51°. There is three shorter (1.53 Å) and one longer (1.58 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 three FeO6 octahedra and corners with two equivalent FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 37–52°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra and an edgeedge with one FeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 27–52°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two 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 distorted T-shaped geometry to two 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 single-bond geometry to one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Fe and one P atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Fe and one P atom. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the eleventh O site, O is bonded in a single-bond geometry to one P atom. In the twelfth O site, O is bonded in a distorted 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 distorted trigonal planar geometry to two 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 distorted bent 150 degrees geometry to one Fe and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe2P2O7 by Materials Project

Fe2P2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six equivalent PO4 tetrahedra and edges with three equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.05–2.47 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six equivalent FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–60°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Fe2+ and one P5+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent P5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Fe2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Fe2+ 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 Fe(PO3)4 by Materials Project

Fe(PO3)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. 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 1.99–2.05 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 equivalent FeO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–23°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. 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 two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of P–O bond distances ranging from 1.49–1.60 Å. There are six inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one P atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to two P atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two P atoms. In the fourth O site, O is bonded in a distorted linear 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe(PO3)4 by Materials Project

Fe(PO3)4 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. 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 2.00–2.03 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of P–O bond distances ranging from 1.50–1.61 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 corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–45°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. There are six 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 single-bond geometry to 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 bent 120 degrees geometry to two P atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to two P atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FePO4 by Materials Project

FePO4 is quartz (alpha)-derived structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. There is three shorter (1.88 Å) and one longer (1.89 Å) Fe–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent FeO4 tetrahedra. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to 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 bent 150 degrees geometry to one Fe3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe(PO3)3 by Materials Project

Fe(PO3)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Fe3+ is bonded to six O2- atoms to form distorted 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 1.94–2.44 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 two equivalent FeO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–45°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent FeO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–63°. There are a spread of P–O bond distances ranging from 1.50–1.61 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 and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of P–O bond distances ranging from 1.47–1.65 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Fe3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one Fe3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeP2O7 by Materials Project

FeP2O7 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Fe is bonded to five O atoms to form FeO5 trigonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.92–2.03 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with two equivalent FeO5 trigonal bipyramids. 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 a cornercorner with one PO4 tetrahedra and corners with three equivalent FeO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. There are seven 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 two P atoms. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the fourth O site, O is bonded in a single-bond geometry to one P atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe(PO3)2 by Materials Project

Fe(PO3)2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Fe(PO3)2 sheet oriented in the (1, 1, -1) direction. there are four inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.44–2.39 Å. In the second Fe2+ site, Fe2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.44–2.37 Å. In the third Fe2+ site, Fe2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.61–2.32 Å. In the fourth Fe2+ site, Fe2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.45–2.36 Å. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.21–2.32 Å. In the second P5+ site, P5+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.08–1.88 Å. In the third P5+ site, P5+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.26–2.07 Å. In the fourth P5+ site, P5+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.07–1.88 Å. In the fifth P5+ site, P5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.21–2.32 Å. In the sixth P5+ site, P5+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.26–2.08 Å. In the seventh P5+ site, P5+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.42–1.49 Å. In the eighth P5+ site, P5+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.43–1.48 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to two Fe2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Fe2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one 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 bent 120 degrees geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to two Fe2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Fe2+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe2+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe2+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted water-like geometry to one Fe2+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to two Fe2+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom.

36 MATERIALS SCIENCE↗