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DOE OSTI2020

Materials Data on Mn(PO5)2 by Materials Project

Mn(PO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Mn(PO5)2 sheet oriented in the (-1, 0, 2) direction. Mn is bonded to six O atoms to form MnO6 octahedra that share corners with four equivalent PO4 tetrahedra. There is two shorter (1.91 Å) and four longer (1.92 Å) Mn–O bond length. P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 39–46°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are five inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one P atom. In the second O site, O is bonded in a single-bond geometry to one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Mn and one P atom. In the fourth O site, O is bonded in a single-bond geometry to one Mn atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Mn and one P atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CaMn2(PO5)2 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 LiMn2(PO5)2 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on LiMn2(PO5)2 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ca2Mn(PO5)2 by Materials Project

Ca2Mn(PO5)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.85 Å. Mn7+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.79–2.31 Å. P+4.50+ 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 57–59°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one P+4.50+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one P+4.50+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+, one Mn7+, and one P+4.50+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, one Mn7+, and one P+4.50+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+ and one Mn7+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Mn2V(PO5)2 by Materials Project

VMn2(PO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with five PO4 tetrahedra and corners with two equivalent MnO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.67–2.16 Å. There are two inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with two equivalent VO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–70°. There are a spread of Mn–O bond distances ranging from 2.02–2.21 Å. In the second Mn+2.50+ site, Mn+2.50+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 1.73–2.26 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 VO6 octahedra and corners with three equivalent MnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 53°. There are a spread of P–O bond distances ranging from 1.50–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent VO6 octahedra and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 26–57°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Mn+2.50+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+, one Mn+2.50+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one V5+, one Mn+2.50+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+, one Mn+2.50+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Mn+2.50+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two Mn+2.50+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one V5+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two Mn+2.50+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.50+ and one P5+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Mn5(PO5)4 by Materials Project

Mn5(PO5)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.34 Å. In the second Mn4+ site, Mn4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.66–2.55 Å. In the third Mn4+ site, Mn4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.86–2.48 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 two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two 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 single-bond geometry to one Mn4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Mn4+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two Mn4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Mn4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Mn4+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn4+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Mn4+ and one P5+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Mn3Co2(PO5)4 by Materials Project

Mn3Co2(PO5)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Mn+5.33+ sites. In the first Mn+5.33+ site, Mn+5.33+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 1.89–2.19 Å. In the second Mn+5.33+ site, Mn+5.33+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.38 Å. Co2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Co–O bond distances ranging from 1.64–2.05 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 MnO6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of P–O bond distances ranging from 1.54–1.58 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. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn+5.33+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Mn+5.33+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Co2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Co2+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn+5.33+, one Co2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two Mn+5.33+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn+5.33+ and one Co2+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn+5.33+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom.

36 MATERIALS SCIENCE↗