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DOE OSTI2020

Materials Data on Na3Fe(PO4)2 by Materials Project

Na3Fe(PO4)2 crystallizes in the monoclinic C2/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 2.35–2.87 Å. In the second Na1+ site, Na1+ is bonded in a 2-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–3.06 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.11 Å. 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 28–51°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent 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 P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Fe3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Fe3+, and one P5+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on NaFePO4 by Materials Project

NaFePO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to ten O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–3.02 Å. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent PO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.40 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–52°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, two equivalent Fe2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, two equivalent Fe2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Na1+, one Fe2+, and one P5+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on NaFe7(PO4)6 by Materials Project

NaFe7(PO4)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded in a distorted linear geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.79–3.11 Å. There are four inequivalent Fe+2.43+ sites. In the first Fe+2.43+ site, Fe+2.43+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Fe–O bond distances ranging from 1.89–2.12 Å. In the second Fe+2.43+ site, Fe+2.43+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.88–1.99 Å. In the third Fe+2.43+ site, Fe+2.43+ is bonded to four O2- atoms to form distorted FeO4 trigonal pyramids that share corners with two PO4 tetrahedra and an edgeedge with one FeO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 1.92–2.14 Å. In the fourth Fe+2.43+ site, Fe+2.43+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.95 Å) and two longer (2.23 Å) Fe–O bond lengths. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.58–1.76 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO4 tetrahedra and a cornercorner with one FeO4 trigonal pyramid. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO4 tetrahedra and a cornercorner with one FeO4 trigonal pyramid. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are twelve 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 2-coordinate geometry to one Na1+, one Fe+2.43+, and one P5+ atom. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Fe+2.43+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Fe+2.43+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe+2.43+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Fe+2.43+ and one O2- atom. The O–O bond length is 1.52 Å. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.43+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Fe+2.43+ and one O2- atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe+2.43+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.43+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe+2.43+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, two Fe+2.43+, and one P5+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on NaFePO4 by Materials Project

NaFePO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with four equivalent FeO6 pentagonal pyramids, corners with two equivalent PO4 tetrahedra, edges with two equivalent NaO6 octahedra, edges with two equivalent FeO6 pentagonal pyramids, and edges with two equivalent PO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.34–2.41 Å. Fe2+ is bonded to six O2- atoms to form distorted FeO6 pentagonal pyramids that share corners with four equivalent NaO6 octahedra, corners with four equivalent FeO6 pentagonal pyramids, corners with four equivalent PO4 tetrahedra, edges with two equivalent NaO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–73°. There are a spread of Fe–O bond distances ranging from 2.11–2.36 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent FeO6 pentagonal pyramids, edges with two equivalent NaO6 octahedra, and an edgeedge with one FeO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 58°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Fe2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, two equivalent Fe2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Fe2+, and one P5+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Na3Fe2(PO4)3 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on NaFePO4 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on NaFeP2O7 by Materials Project

36 MATERIALS SCIENCE↗