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DOE OSTI2020

Materials Data on Mn2P2O7 by Materials Project

Mn2P2O7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six equivalent PO4 tetrahedra and edges with three equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.16–2.34 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six equivalent MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–60°. There is three shorter (1.54 Å) and one longer (1.60 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn2+ 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 Mn2+ and one P5+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Mn5(P3O11)2 by Materials Project

Mn5(P3O11)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Mn+2.80+ sites. In the first Mn+2.80+ site, Mn+2.80+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.99–2.61 Å. In the second Mn+2.80+ site, Mn+2.80+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 1.91–2.11 Å. In the third Mn+2.80+ site, Mn+2.80+ 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 1.97–2.14 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 a cornercorner with one MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. 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 1.51–1.64 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.80+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.80+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.80+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.80+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn+2.80+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.80+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.80+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Mn+2.80+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn+2.80+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn+2.80+ and one P5+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on MnPO4 by Materials Project

MnPO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Mn3+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with five equivalent PO4 tetrahedra and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.90–2.06 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five equivalent MnO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn3+ and one P5+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Mn5(P2O7)4 by Materials Project

Mn5(P2O7)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Mn+3.20+ sites. In the first Mn+3.20+ site, Mn+3.20+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.91–2.64 Å. In the second Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Mn–O bond distances ranging from 1.91–2.53 Å. In the third Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share a cornercorner with one MnO6 octahedra and corners with six PO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Mn–O bond distances ranging from 1.90–2.47 Å. In the fourth Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Mn–O bond distances ranging from 1.87–2.11 Å. In the fifth Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share a cornercorner with one MnO6 octahedra and corners with six PO4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Mn–O bond distances ranging from 1.94–2.47 Å. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–52°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–49°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–43°. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MnO6 octahedra, a cornercorner with one PO4 tetrahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 37–52°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–54°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–43°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–52°. There are a spread of P–O bond distances ranging from 1.49–1.60 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MnO6 octahedra, a cornercorner with one PO4 tetrahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn+3.20+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+3.20+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+3.20+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn+3.20+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to one Mn+3.20+ and one P5+ atom. 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 bent 150 degrees geometry to one Mn+3.20+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+3.20+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn+3.20+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Mn+3.20+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn+3.20+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn+3.20+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Mn+3.20+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Mn+3.20+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn+3.20+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+3.20+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+3.20+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+3.20+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn+3.20+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn+3.20+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+3.20+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn+3.20+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+3.20+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn+3.20+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn+3.20+ and one P5+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on MnPO4 by Materials Project

MnPO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Mn3+ is bonded to four O2- atoms to form distorted MnO4 trigonal pyramids that share corners with four equivalent PO4 tetrahedra. There is two shorter (1.90 Å) and two longer (1.92 Å) Mn–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent MnO4 trigonal pyramids. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one P5+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on MnPO4 by Materials Project

MnPO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mn3+ is bonded to five O2- atoms to form distorted MnO5 square pyramids that share corners with three equivalent PO4 tetrahedra, an edgeedge with one MnO5 square pyramid, and an edgeedge with one PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.19 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent MnO5 square pyramids and an edgeedge with one MnO5 square pyramid. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the second O2- site, O2- is bonded in an L-shaped geometry to one Mn3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Mn3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn3+ and one P5+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on MnP2O7 by Materials Project

MnP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mn4+ 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 1.90–1.94 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–50°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–42°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn4+ and one P5+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on MnPO4 by Materials Project

MnPO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mn3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Mn–O bond distances ranging from 1.98–2.61 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Mn3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Mn3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Mn3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in an L-shaped geometry to one Mn3+ and one P5+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Mn4(PO4)3 by Materials Project

Mn4(PO4)3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. there are two inequivalent Mn+2.25+ sites. In the first Mn+2.25+ site, Mn+2.25+ is bonded to six O2- atoms to form distorted MnO6 pentagonal pyramids that share corners with six equivalent MnO5 square pyramids and corners with six equivalent PO4 tetrahedra. There are three shorter (2.21 Å) and three longer (2.38 Å) Mn–O bond lengths. In the second Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form distorted MnO5 square pyramids that share corners with two equivalent MnO6 pentagonal pyramids, corners with two equivalent MnO5 square pyramids, corners with three equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.04–2.18 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MnO6 pentagonal pyramids, corners with three equivalent MnO5 square pyramids, and an edgeedge with one MnO5 square pyramid. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.25+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn+2.25+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn+2.25+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.25+ and one P5+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on MnPO4 by Materials Project

MnPO4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are eight inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.90–1.96 Å. In the second Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.94 Å. In the third Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.89–1.94 Å. In the fourth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.94 Å. In the fifth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.95 Å. In the sixth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.95 Å. In the seventh Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.90–1.95 Å. In the eighth Mn3+ site, Mn3+ is bonded to four O2- atoms to form distorted MnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.93 Å. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO4 tetrahedra. There is one shorter (1.53 Å) and three longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO4 tetrahedra. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO4 tetrahedra. There is one shorter (1.54 Å) and three longer (1.55 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 four MnO4 tetrahedra. There is one shorter (1.53 Å) and three longer (1.55 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO4 tetrahedra. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO4 tetrahedra. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO4 tetrahedra. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO4 tetrahedra. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one P5+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on MnP2O7 by Materials Project

MnP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There is two shorter (1.92 Å) and four longer (1.93 Å) Mn–O bond length. In the second Mn4+ site, Mn4+ 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 1.91–1.95 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 MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–47°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn4+ and one P5+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Mn2PO5 by Materials Project

Mn2PO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MnO4 tetrahedra, corners with four equivalent PO4 tetrahedra, and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.19 Å. In the second Mn+2.50+ site, Mn+2.50+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with four equivalent MnO6 octahedra and corners with three equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–73°. There are a spread of Mn–O bond distances ranging from 2.02–2.11 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent MnO6 octahedra and corners with three equivalent MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–51°. There is one shorter (1.51 Å) and three longer (1.57 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Mn+2.50+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.50+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Mn+2.50+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Mn+2.50+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on MnPO4 by Materials Project

MnPO4 is quartz (alpha)-derived structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.90–1.94 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent MnO4 tetrahedra. There is three shorter (1.54 Å) and one 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 Mn3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one P5+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Mn4(P2O7)3 by Materials Project

Mn4(P2O7)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.23 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.32 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.26 Å. In the fourth Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.26 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–48°. 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 four MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–50°. There are a spread of P–O bond distances ranging from 1.51–1.61 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 PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–54°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–49°. There are a spread of P–O bond distances ranging from 1.49–1.57 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 PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–49°. There are a spread of P–O bond distances ranging from 1.51–1.58 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 PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–50°. There are a spread of P–O bond distances ranging from 1.50–1.57 Å. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fourteenth O2- site, O2- is bonded in a linear geometry to two P5+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn3+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a linear geometry to two P5+ atoms. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to two Mn3+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn3+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn3+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn3+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Mn3+ and one P5+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Mn2P2O7 by Materials Project

Mn2P2O7 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six equivalent PO4 tetrahedra and edges with three equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.16–2.38 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six equivalent PO4 tetrahedra and edges with three equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.16–2.30 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–61°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent P5+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on MnPO4 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 MnPO4 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Mn2(PO4)3 by Materials Project

36 MATERIALS SCIENCE↗