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DOE OSTI2020

Materials Data on LiFe3SiPO8 by Materials Project

LiFe3SiPO8 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent SiO4 tetrahedra, corners with three equivalent PO4 tetrahedra, corners with seven FeO5 trigonal bipyramids, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.99–2.73 Å. There are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share a cornercorner with one PO4 tetrahedra, corners with two equivalent SiO4 tetrahedra, corners with three equivalent LiO5 trigonal bipyramids, corners with three FeO5 trigonal bipyramids, an edgeedge with one SiO4 tetrahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.07–2.27 Å. In the second Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one PO4 tetrahedra, corners with two equivalent SiO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, corners with four FeO5 trigonal bipyramids, an edgeedge with one SiO4 tetrahedra, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.97–2.20 Å. In the third Fe2+ site, Fe2+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with two equivalent SiO4 tetrahedra, corners with three equivalent PO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, corners with three FeO5 trigonal bipyramids, an edgeedge with one LiO5 trigonal bipyramid, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.99–2.62 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent LiO5 trigonal bipyramids, corners with six FeO5 trigonal bipyramids, and edges with two FeO5 trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.64–1.68 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent LiO5 trigonal bipyramids and corners with five FeO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Fe2+ and one Si4+ atom to form distorted corner-sharing OFe3Si trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+, two Fe2+, and one Si4+ atom to form distorted corner-sharing OLiFe2Si tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Fe2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Fe2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, three Fe2+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Fe(PO3)4 by Materials Project

Li2Fe(PO3)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.56 Å. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.12–2.21 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 FeO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe2+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent P5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Fe2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeP6(WO8)3 by Materials Project

FeP6(WO8)3 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent W5+ sites. In the first W5+ site, W5+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six PO4 tetrahedra. All W–O bond lengths are 1.99 Å. In the second W5+ site, W5+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six PO4 tetrahedra. All W–O bond lengths are 1.98 Å. In the third W5+ site, W5+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.98 Å) and three longer (2.00 Å) W–O bond length. 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 (2.01 Å) Fe–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 WO6 octahedra. The corner-sharing octahedra tilt angles range from 26–32°. There are a spread of P–O bond distances ranging from 1.50–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with three WO6 octahedra. The corner-sharing octahedra tilt angles range from 22–32°. There is one shorter (1.50 Å) and three longer (1.56 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one W5+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one W5+ 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 W5+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one W5+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one W5+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one W5+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li8Mn7Fe(PO4)12 by Materials Project

Li8Mn7Fe(PO4)12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–1.98 Å. In the second Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–1.99 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra and edges with two MnO6 octahedra. There are a spread of Li–O bond distances ranging from 1.91–1.97 Å. In the fourth 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 1.95–2.00 Å. In the fifth Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There is one shorter (1.94 Å) and three longer (1.98 Å) Li–O bond length. In the sixth Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–1.99 Å. In the seventh Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–1.98 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra, an edgeedge with one MnO6 octahedra, and an edgeedge with one FeO6 octahedra. There are a spread of Li–O bond distances ranging from 1.92–1.99 Å. There are seven inequivalent Mn+3.57+ sites. In the first Mn+3.57+ site, Mn+3.57+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.89–2.01 Å. In the second Mn+3.57+ site, Mn+3.57+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 1.90–2.07 Å. In the third Mn+3.57+ site, Mn+3.57+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 1.91–2.05 Å. In the fourth Mn+3.57+ site, Mn+3.57+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.09 Å. In the fifth Mn+3.57+ site, Mn+3.57+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.88–2.08 Å. In the sixth Mn+3.57+ site, Mn+3.57+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 1.90–2.04 Å. In the seventh Mn+3.57+ site, Mn+3.57+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.06 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 1.94–2.08 Å. There are twelve 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, corners with three MnO6 octahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 28–36°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 29–36°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 29–35°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 28–35°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 11–43°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 12–42°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 12–43°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 13–42°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with three MnO6 octahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 12–42°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with three MnO6 octahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 11–43°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with three MnO6 octahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 12–43°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 13–42°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+3.57+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+3.57+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to one Mn+3.57+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a linear geometry to one Mn+3.57+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a linear geometry to one Mn+3.57+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a linear geometry to one Mn+3.57+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+3.57+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+3.57+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+3.57+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+3.57+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a linear geometry to one Mn+3.57+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a linear geometry to one Fe3+ and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the fortieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn+3.57+, and one P5+ atom. In the forty-first O2- site, O2- is bonded in a linear geometry to one Mn+3.57+ and one P5+ atom. In the forty-second O2- site, O2- is bonded in a linear geometry to on

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Fe3P4(HO8)2 by Materials Project

Li4Fe3P4(HO8)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–1.99 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.60 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with five PO4 tetrahedra and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.08–2.16 Å. In the second Fe2+ site, Fe2+ 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 2.09–2.42 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 FeO6 octahedra and corners with two equivalent FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 55°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with three equivalent FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 28–49°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.16 Å) and one longer (1.26 Å) H–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two Fe2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KFe2P2O11 by Materials Project

KFe2P2O11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.73–2.93 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 an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Fe–O bond distances ranging from 1.92–2.11 Å. In the second Fe site, Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Fe–O bond distances ranging from 1.94–2.47 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 37–62°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 40–52°. All P–O bond lengths are 1.55 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one K, one Fe, and one P atom. In the second O site, O is bonded in a 2-coordinate geometry to one K, 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 3-coordinate geometry to one K, one Fe, and one P atom. In the fifth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the seventh O site, O is bonded in a 3-coordinate geometry to one K, one Fe, and one P atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the ninth O site, O is bonded in a 2-coordinate geometry to one K, 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 O atom. In the eleventh O site, O is bonded in a 2-coordinate geometry to one K, one Fe, and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe3(PO8)2 by Materials Project

Fe3(PO8)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Fe3(PO8)2 sheet 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 a spread of Fe–O bond distances ranging from 1.93–2.10 Å. 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 1.97–2.09 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 49–53°. There is three shorter (1.55 Å) and one longer (1.58 Å) P–O bond length. 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 120 degrees geometry to one Fe and one P atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Fe and one P atom. In the fourth O site, O is bonded in a 3-coordinate geometry to two equivalent Fe and one P atom. 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 1.32 Å. In the sixth O site, O is bonded in a 2-coordinate geometry to one Fe and one O atom. The O–O bond length is 1.30 Å. In the seventh O site, O is bonded in a 2-coordinate geometry to one Fe and one O atom. In the eighth O site, O is bonded in a 2-coordinate geometry to one Fe and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiFe2P3O13 by Materials Project

LiFe2P3O13 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.92–2.30 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 five PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.87–2.11 Å. In the second Fe site, Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.49 Å. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–54°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 10–48°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the third 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 PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–53°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. There are thirteen 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 120 degrees geometry to one Fe and one O atom. The O–O bond length is 1.24 Å. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one P atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Li and one Fe atom. In the eighth O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one P atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one Fe and one P atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the thirteenth O site, O is bonded in a linear geometry to one Fe and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Fe3Sb(PO4)4 by Materials Project

Li4Fe3Sb(PO4)4 is Hausmannite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent FeO6 pentagonal pyramids, corners with two PO4 tetrahedra, an edgeedge with one FeO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.12–2.25 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with two PO4 tetrahedra, edges with two equivalent LiO6 octahedra, an edgeedge with one FeO6 pentagonal pyramid, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–71°. There are a spread of Li–O bond distances ranging from 2.14–2.31 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 pentagonal pyramids that share corners with four equivalent LiO6 octahedra, corners with four equivalent FeO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–73°. There are a spread of Fe–O bond distances ranging from 2.11–2.30 Å. In the second Fe3+ site, Fe3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.11–2.52 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent FeO6 pentagonal pyramids, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–71°. There are a spread of Fe–O bond distances ranging from 2.13–2.30 Å. Sb1- is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.21–2.46 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent LiO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent LiO6 octahedra, corners with two equivalent FeO6 pentagonal pyramids, an edgeedge with one FeO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, a cornercorner with one FeO6 pentagonal pyramid, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent FeO6 octahedra, a cornercorner with one FeO6 pentagonal pyramid, edges with two equivalent LiO6 octahedra, and an edgeedge with one FeO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 49–57°. There is one shorter (1.54 Å) and three longer (1.57 Å) P–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Fe3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Fe3+, one Sb1-, and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Fe3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Sb1-, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Fe3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Fe3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Fe3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Fe3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Sb1-, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiFePO4 by Materials Project

LiFePO4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.57 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.71 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.10 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 1.98–2.52 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent FeO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO4 tetrahedra. 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 bent 150 degrees geometry to one Fe2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Fe2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Fe2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two Fe2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Fe2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrFe5P5O22 by Materials Project

SrFe5P5O22 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Sr is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.83 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded to six O 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 1.96–2.24 Å. In the second Fe site, Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with six PO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.92–2.28 Å. In the third Fe site, Fe is bonded to six O atoms to form distorted FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five PO4 tetrahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Fe–O bond distances ranging from 2.00–2.40 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five PO4 tetrahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Fe–O bond distances ranging from 1.91–2.23 Å. In the fifth Fe site, Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.35 Å. There are five inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 15–56°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 23–56°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 25–61°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 30–46°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the fifth P site, 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 39–53°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are twenty-two inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Fe and one P atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two 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 3-coordinate geometry to two Fe and one P atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two Fe and one P atom. In the sixth O site, O is bonded in a 3-coordinate geometry to two Fe and one P atom. In the seventh O site, O is bonded in a 3-coordinate geometry to two Fe and one P atom. In the eighth O site, O is bonded in a 2-coordinate geometry to one Sr, one Fe, and one P atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the tenth O site, O is bonded in a 3-coordinate geometry to one Sr, 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 O atom. The O–O bond length is 1.34 Å. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to one Sr, one Fe, and one P atom. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Sr, one Fe, and one P atom. In the fourteenth O site, O is bonded in a 3-coordinate geometry to two Fe and one P atom. In the fifteenth O site, O is bonded in a linear geometry to one Fe and one P atom. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the seventeenth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the nineteenth O site, O is bonded in a 1-coordinate geometry to one Sr, one Fe, and one P atom. In the twentieth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one O atom. In the twenty-first O site, O is bonded in a 2-coordinate geometry to one Sr, one Fe, and one P atom. In the twenty-second O site, O is bonded in a distorted trigonal planar geometry to one Sr, one Fe, and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe3P4PbO14 by Materials Project

PbFe3(P2O7)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 FeO6 octahedra that share corners with six PO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.12–2.30 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.14–2.21 Å. Pb2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.64–2.81 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the second 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 39–60°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Fe2+, one Pb2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent 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 2-coordinate geometry to one Fe2+, one Pb2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Fe2+, one Pb2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Fe2+, one Pb2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KFe2P2O11 by Materials Project

KFe2P2O11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.71–2.97 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 an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Fe–O bond distances ranging from 1.99–2.07 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 and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Fe–O bond distances ranging from 1.98–2.11 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 37–62°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one K, one Fe, and one P atom. In the second O site, O is bonded in a 2-coordinate geometry to one K, one Fe, and one P atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one P atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one K, one Fe, and one P atom. In the fifth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 2.01 Å. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the seventh O site, O is bonded in a 3-coordinate geometry to one K, one Fe, and one P atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Fe, and one P atom. In the tenth O site, O is bonded in a single-bond geometry to one Fe and one O atom. In the eleventh O site, O is bonded in a 2-coordinate geometry to one K, one Fe, and one P atom.

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 in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.05–2.70 Å. Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.48 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–64°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–53°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, one Fe3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-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 in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiFePCO7 by Materials Project

LiFeCPO7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li sites. In the first Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 2.02–2.15 Å. In the second Li site, Li is bonded to five O atoms to form distorted LiO5 trigonal bipyramids that share corners with two FeO6 octahedra, corners with three PO4 tetrahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 66–79°. There are a spread of Li–O bond distances ranging from 1.97–2.34 Å. In the third Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 2.00–2.09 Å. In the fourth Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 2.00–2.15 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with four PO4 tetrahedra and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.90–2.27 Å. In the second Fe site, Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with four PO4 tetrahedra and a cornercorner with one LiO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.90–2.22 Å. In the third Fe site, Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with four PO4 tetrahedra and a cornercorner with one LiO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.90–2.14 Å. In the fourth Fe site, Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.91–2.24 Å. There are four inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.26–1.31 Å. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.26–1.31 Å. In the third C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.25–1.31 Å. In the fourth C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.26 Å) and two longer (1.30 Å) C–O bond length. There are four inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 31–47°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 37–46°. There is three shorter (1.54 Å) and one longer (1.57 Å) P–O bond length. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 37–45°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 33–45°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. There are twenty-eight inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Li, one Fe, and one C atom. In the second O site, O is bonded in a 2-coordinate geometry to one Li, one Fe, and one C atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Li and one C atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one C atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Li and one C atom. In the sixth O site, O is bonded in a water-like geometry to one Fe and one C atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the ninth O site, O is bonded in a distorted trigonal pyramidal geometry to two Li, one Fe, and one P atom. In the tenth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the eleventh O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one Fe, and one P atom. In the twelfth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one Fe, and one P atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the nineteenth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the twentieth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the twenty-first O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the twenty-second O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one P atom. In the twenty-third O site, O is bonded in a distorted L-shaped geometry to one Fe and one C atom. In the twenty-fourth O site, O is bonded in a bent 120 degrees geometry to one Li and one C atom. In the twenty-fifth O site, O is bonded in a distorted L-shaped geometry to one Fe and one C atom. In the twenty-sixth O site, O is bonded in a bent 120 degrees geometry to one Li and one C atom. In the twenty-seventh O site, O is bonded in a 2-coordinate geometry to one Li, one Fe, and one C atom. In the twenty-eighth O site, O is bonded in an L-shaped geometry to one Fe and one C atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeCu3(PO4)4 by Materials Project

FeCu3(PO4)4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Fe3+ is bonded to six O2- atoms to form distorted FeO6 pentagonal pyramids that share corners with four PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.25 Å. There are three inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There is one shorter (1.87 Å) and three longer (1.89 Å) Cu–O bond length. In the second Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.85 Å) and two longer (1.92 Å) Cu–O bond length. In the third Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is one shorter (1.86 Å) and three longer (1.88 Å) Cu–O bond length. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 pentagonal pyramid and an edgeedge with one FeO6 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 pentagonal pyramids. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are twelve 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 distorted bent 120 degrees geometry to one Cu3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one Cu3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe3P4O15 by Materials Project

Fe3P4O15 crystallizes in the orthorhombic Pna2_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 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 52–57°. There are a spread of Fe–O bond distances ranging from 1.93–2.25 Å. In the second Fe site, Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with three FeO6 octahedra, corners with six PO4 tetrahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–65°. There are a spread of Fe–O bond distances ranging from 1.95–2.27 Å. In the third Fe site, Fe is bonded to six O atoms to form distorted FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with four PO4 tetrahedra, an edgeedge with one FeO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Fe–O bond distances ranging from 1.92–2.33 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 35–47°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–67°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the third 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 PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the fourth 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 36–56°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to two 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 bent 150 degrees geometry to one Fe and one P atom. In the fourth O site, O is bonded in a 3-coordinate geometry to two Fe and one P atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two Fe and one P atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one 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 3-coordinate geometry to two Fe and one P atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the tenth O site, O is bonded in a single-bond geometry to one P atom. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one P atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to one Fe and one P atom. In the fourteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the fifteenth O site, O is bonded in a distorted trigonal planar geometry to two Fe and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnFe2P2O11 by Materials Project

MnFe2P2O11 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Mn7+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with four PO4 tetrahedra, and edges with two FeO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Mn–O bond distances ranging from 1.80–2.17 Å. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four PO4 tetrahedra, an edgeedge with one MnO6 octahedra, and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.82–2.19 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with four PO4 tetrahedra, an edgeedge with one MnO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Fe–O bond distances ranging from 1.89–2.32 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MnO6 octahedra and corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MnO6 octahedra and corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 44–59°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two Fe+2.50+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one Mn7+ and one Fe+2.50+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn7+ and one Fe+2.50+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn7+, one Fe+2.50+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Fe+2.50+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn7+, one Fe+2.50+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn7+, one Fe+2.50+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe+2.50+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe+2.50+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe+2.50+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn7+ and one P5+ atom.

36 MATERIALS SCIENCE↗