Search NASA⌕ Search

SEARCH · Search NASA

Results for “Mn4(PO4)3”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

15 records
All sourcesNASA NTRSDOE OSTI
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 Mn4(PO4)3 by Materials Project

Mn4(PO4)3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four 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 MnO5 square pyramids and corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.19–2.48 Å. 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 MnO5 square pyramids, corners with three PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.03–2.22 Å. In the third 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 MnO5 square pyramids, corners with three PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.04–2.14 Å. In the fourth 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 MnO5 square pyramids, corners with three PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.01–2.17 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MnO6 pentagonal pyramids, corners with three 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. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MnO6 pentagonal pyramids, corners with three MnO5 square pyramids, and an edgeedge with one MnO5 square pyramid. There is one shorter (1.51 Å) and three longer (1.57 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 two equivalent MnO6 pentagonal pyramids, corners with three 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 twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn+2.25+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn+2.25+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two 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. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn+2.25+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.25+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.25+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.25+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Mn+2.25+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.25+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.25+ and one P5+ atom. In the twelfth 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 Mn4(PO4)3 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMn2(PO4)3 by Materials Project

LiMn2(PO4)3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.55 Å. 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 are a spread of Mn–O bond distances ranging from 1.89–1.99 Å. 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 1.88–1.96 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–45°. 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 corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 24–46°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the third 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 24–42°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn4+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, 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. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn4+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn4+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn4+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Mn4+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn4+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnCu(PO4)2 by Materials Project

MnCu(PO4)2 crystallizes in the trigonal R3 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 MnO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.90 Å) and three longer (1.96 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 is three shorter (1.92 Å) and three longer (2.00 Å) Mn–O bond length. In the third Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.91 Å) and three longer (1.99 Å) Mn–O bond length. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.14 Å) and three longer (2.19 Å) Cu–O bond lengths. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.94 Å) and three longer (2.04 Å) Cu–O bond length. In the third Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.19 Å) and three longer (2.20 Å) Cu–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 CuO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–48°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–49°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mn4+, one Cu2+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn4+, one Cu2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mn4+, one Cu2+, and one P5+ atom. In the eighth 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 Mn3Cu2Ni(PO4)6 by Materials Project

Mn3NiCu2(PO4)6 crystallizes in the trigonal R3 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 MnO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.92 Å) and three longer (2.00 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 is three shorter (1.87 Å) and three longer (1.95 Å) Mn–O bond length. In the third Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.91 Å) and three longer (1.99 Å) Mn–O bond length. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.97 Å) and three longer (2.05 Å) Ni–O bond lengths. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.15 Å) and three longer (2.20 Å) Cu–O bond lengths. In the second Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.21 Å) and three longer (2.22 Å) Cu–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 NiO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 28–48°. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NiO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 26–48°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mn4+, one Cu2+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn4+, one Cu2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ni2+, one Cu2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mn4+, one Cu2+, and one P5+ atom. In the eighth 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 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 MnCu(PO4)2 by Materials Project

MnCu(PO4)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Mn4+ is bonded to six O2- atoms to form distorted MnO6 pentagonal pyramids that share corners with four PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.89–2.29 Å. Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.85 Å) and two longer (1.94 Å) Cu–O bond length. 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 pentagonal pyramids. There is three shorter (1.54 Å) and one 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 a cornercorner with one MnO6 pentagonal pyramid and an edgeedge with one MnO6 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Mn4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn4+, one Cu2+, and one P5+ atom. 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 Cu2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6Mn3P8O29 by Materials Project

Li6Mn3P8O29 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra and an edgeedge with one MnO6 octahedra. There are a spread of Li–O bond distances ranging from 1.99–2.05 Å. In the second 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 1.95–2.05 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three MnO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–69°. There are a spread of Li–O bond distances ranging from 1.88–2.20 Å. In the fourth 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 1.96–2.07 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.25–2.50 Å. In the sixth 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 1.94–2.10 Å. In the seventh 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 2.01–2.09 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra and an edgeedge with one MnO6 octahedra. There are a spread of Li–O bond distances ranging from 1.98–2.07 Å. In the ninth 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 2.03–2.14 Å. In the tenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one MnO6 octahedra. There are a spread of Li–O bond distances ranging from 1.97–2.10 Å. In the eleventh Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.84 Å. In the twelfth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one MnO6 octahedra. There are a spread of Li–O bond distances ranging from 1.94–2.10 Å. There are six inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.89–1.97 Å. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.89–1.97 Å. In the third Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.97 Å. In the fourth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.90–1.94 Å. In the fifth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.98 Å. In the sixth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.90–1.98 Å. There are sixteen 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 LiO6 octahedra, corners with two MnO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–44°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two MnO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–51°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two MnO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–48°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–48°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–40°. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–48°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two MnO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–47°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 36–38°. There are a spread of P–O bond distances ranging from 1.50–1.57 Å. In the thirteenth 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 LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–40°. There are a spread of P–O bond distances ranging from 1.50–1.58 Å. In the fourteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two MnO6 octahedra, a cornercorner with one LiO4 tetrahedra, 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 1.50–1.61 Å. In the fifteenth 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 LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–40°. There is one shorter (1.50 Å) and three longer (1.57 Å) P–O bond length. In the sixteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two MnO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–55°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. There are fifty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn4+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn4+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn4+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn4+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn4+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn4+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a linear geometry to one Li1+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn4+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn4+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn4+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn4+, and one P5+ atom. In the twenty-second O2- site, O2- is

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaMnPCO7 by Materials Project

NaMnCPO7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.87 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.90 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.72 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.23–2.66 Å. There are four inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.00 Å. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.00 Å. In the third Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.00 Å. In the fourth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.06 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.23–1.33 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.23–1.33 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.25 Å) and two longer (1.32 Å) C–O bond length. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.23–1.33 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 corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 35–47°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 36–45°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 35–44°. There is two shorter (1.54 Å) and two 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 four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 35–44°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Mn4+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Mn4+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn4+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn4+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Mn4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn4+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Mn4+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Mn4+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Mn4+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn4+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn4+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn4+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn4+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn4+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn4+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn4+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn4+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Mn4+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn4+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn4+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn4+, and one C4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn4+, and one C4+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn4+, and one C4+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn4+, and one C4+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one C4+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnP2(HO4)2 by Materials Project

MnP2(HO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two MnP2(HO4)2 sheets oriented in the (0, 1, 0) direction. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.32 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 three equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 10–42°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent 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 single-bond geometry to one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. 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 linear geometry to one Mn4+ and one P5+ atom. In the eighth 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 NaMnPCO7 by Materials Project

NaMnCPO7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.21–2.82 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.92 Å. There are three inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.07 Å. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.06 Å. In the third Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.00 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.24–1.32 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.23–1.35 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.23–1.33 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 34–44°. There are a spread of P–O bond distances ranging from 1.54–1.56 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 37–46°. There is three shorter (1.55 Å) and one longer (1.57 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 MnO6 octahedra. The corner-sharing octahedra tilt angles range from 33–45°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in an L-shaped geometry to one Mn4+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Mn4+, and one C4+ atom. In the fourth O2- site, O2- is bonded in an L-shaped geometry to one Mn4+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Mn4+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Mn4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Mn4+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn4+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn4+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn4+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Mn4+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn4+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Mn4+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn4+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn4+, and one C4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Mn4+, and one C4+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one C4+ atom. In the nineteenth O2- site, O2- is bonded in a single-bond geometry to one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaMnPCO7 by Materials Project

NaMnCPO7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.22–2.91 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.22–2.88 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.23–2.69 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.23–2.69 Å. There are four inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.00 Å. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.05 Å. In the third Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.99 Å. In the fourth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.89–1.99 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.23–1.34 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.23–1.35 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.23–1.33 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.23–1.33 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 corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 35–44°. There is two shorter (1.54 Å) and two longer (1.56 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 MnO6 octahedra. The corner-sharing octahedra tilt angles range from 35–44°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 33–46°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the fourth 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 37–44°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one C4+ atom. In the third O2- site, O2- is bonded in an L-shaped geometry to one Mn4+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Mn4+, and one C4+ atom. In the fifth O2- site, O2- is bonded in an L-shaped geometry to one Mn4+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Mn4+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Mn4+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Mn4+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn4+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn4+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn4+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Mn4+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn4+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn4+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Mn4+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Mn4+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn4+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn4+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn4+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn4+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn4+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn4+, and one C4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn4+, and one C4+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn4+, and one C4+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn4+, and one C4+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one C4+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaMnPCO7 by Materials Project

NaMnCPO7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.21–2.88 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.21–2.87 Å. 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 four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.08 Å. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.02 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.23–1.33 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.23–1.34 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 MnO6 octahedra. The corner-sharing octahedra tilt angles range from 33–48°. 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 corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 37–45°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one C4+ atom. In the third O2- site, O2- is bonded in an L-shaped geometry to one Mn4+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Mn4+, and one C4+ atom. In the fifth O2- site, O2- is bonded in an L-shaped geometry to one Mn4+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Mn4+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Mn4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn4+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn4+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Mn4+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Mn4+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn4+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn4+, and one P5+ atom. In the fourteenth 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 MnP2O7 by Materials Project

MnP2O7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ 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 57°. There are a spread of Mn–O bond distances ranging from 1.91–2.03 Å. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra and corners with six PO4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Mn–O bond distances ranging from 1.94–2.33 Å. In the third Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra and corners with six PO4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Mn–O bond distances ranging from 1.94–2.33 Å. In the fourth Mn4+ site, Mn4+ 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 57°. There are a spread of Mn–O bond distances ranging from 1.91–2.03 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 35–46°. 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 three MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–44°. 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 35–42°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one PO4 tetrahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one PO4 tetrahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the sixth 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 35–43°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the seventh 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 41–44°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the eighth 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 36–46°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. 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 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 one Mn4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in an L-shaped geometry to one Mn4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn4+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn4+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn4+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Mn4+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn4+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn4+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn4+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn4+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn4+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn4+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn4+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn4+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn4+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn4+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in an L-shaped geometry to one Mn4+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn4+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn4+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn4+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom.

36 MATERIALS SCIENCE↗