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DOE OSTI2020

Materials Data on LiMn(PO3)3 by Materials Project

LiMn(PO3)3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six PO4 tetrahedra and edges with three equivalent MnO6 octahedra. There are a spread of Li–O bond distances ranging from 2.07–2.42 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and edges with three equivalent LiO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.16–2.23 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 LiO6 octahedra, corners with two equivalent MnO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–54°. 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 equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–62°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–67°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiSn(PO3)3 by Materials Project

LiSn(PO3)3 crystallizes in the hexagonal P-6c2 space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent PO4 tetrahedra and edges with three equivalent SnO6 octahedra. All Li–O bond lengths are 2.27 Å. Sn2+ is bonded to six equivalent O2- atoms to form distorted SnO6 octahedra that share corners with six equivalent PO4 tetrahedra and edges with three equivalent LiO6 octahedra. All Sn–O bond lengths are 2.55 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent SnO6 octahedra, and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaZn(PO3)3 by Materials Project

NaZn(PO3)3 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. All Na–O bond lengths are 2.47 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.12 Å) and three longer (2.13 Å) Zn–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent ZnO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zn2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCu(PO3)3 by Materials Project

NaCu(PO3)3 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 to five O2- atoms to form NaO5 square pyramids that share corners with five PO4 tetrahedra, an edgeedge with one CuO6 octahedra, edges with two equivalent NaO6 octahedra, and an edgeedge with one NaO5 square pyramid. There are a spread of Na–O bond distances ranging from 2.17–2.31 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six PO4 tetrahedra, edges with two CuO6 octahedra, and edges with two equivalent NaO5 square pyramids. There are a spread of Na–O bond distances ranging from 2.24–2.85 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one NaO6 octahedra, an edgeedge with one CuO6 octahedra, and an edgeedge with one NaO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.94–2.53 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one NaO6 octahedra, and an edgeedge with one CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.94–2.62 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 a cornercorner with one NaO6 octahedra, corners with three CuO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–59°. 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 a cornercorner with one NaO6 octahedra, corners with two equivalent CuO6 octahedra, a cornercorner with one NaO5 square pyramid, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–55°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CuO6 octahedra, a cornercorner with one NaO5 square pyramid, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–58°. There is two shorter (1.51 Å) and two longer (1.60 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one CuO6 octahedra, a cornercorner with one NaO5 square pyramid, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–45°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one CuO6 octahedra, corners with two equivalent NaO5 square pyramids, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–58°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NaO6 octahedra, corners with two CuO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–55°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu2+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Cu2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cu2+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to one Cu2+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cu2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Cu2+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cu2+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cu2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMn(PO3)3 by Materials Project

LiMn(PO3)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are one shorter (1.91 Å) and two longer (2.43 Å) Li–O bond lengths. Mn2+ 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 2.10–2.24 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MnO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–50°. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MnO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–51°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent P5+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to one Mn2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMn(PO3)3 by Materials Project

LiMn(PO3)3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.50 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 1.94–2.67 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.62 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ 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 2.12–2.37 Å. In the second Mn2+ site, Mn2+ 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 2.15–2.28 Å. In the third Mn2+ site, Mn2+ 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 2.10–2.31 Å. There are nine inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–43°. There are a spread of P–O bond distances ranging from 1.48–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–40°. There are a spread of P–O bond distances ranging from 1.49–1.64 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 and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–40°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–39°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of P–O bond distances ranging from 1.49–1.64 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 corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–43°. There are a spread of P–O bond distances ranging from 1.49–1.62 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 corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–49°. There are a spread of P–O bond distances ranging from 1.49–1.64 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 and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–46°. There are a spread of P–O bond distances ranging from 1.48–1.68 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MnO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–43°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two P5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two P5+ atoms. 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 distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one Mn2+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two P5+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two P5+ atoms. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two P5+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCo(PO3)3 by Materials Project

NaCo(PO3)3 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. All Na–O bond lengths are 2.49 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.12 Å) and three longer (2.13 Å) Co–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CoO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Co2+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Co2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaLiCu(PO3)3 by Materials Project

NaLiCu(PO3)3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six PO4 tetrahedra and edges with three equivalent CuO6 octahedra. There are a spread of Na–O bond distances ranging from 2.28–2.41 Å. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.26 Å. Cu1+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six PO4 tetrahedra and edges with three equivalent NaO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.12–2.77 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 NaO6 octahedra, corners with two equivalent CuO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–67°. There are a spread of P–O bond distances ranging from 1.50–1.65 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NaO6 octahedra, corners with two equivalent CuO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–63°. 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 NaO6 octahedra, corners with two equivalent CuO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–65°. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two P5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Li1+, one Cu1+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Li1+, one Cu1+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Li1+, one Cu1+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Cu1+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Cu1+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cu1+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCu(PO3)3 by Materials Project

NaCu(PO3)3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six PO4 tetrahedra and edges with three equivalent CuO6 octahedra. There are a spread of Na–O bond distances ranging from 2.26–2.38 Å. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six PO4 tetrahedra and edges with three equivalent NaO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.99–2.52 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 NaO6 octahedra, corners with two equivalent CuO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–61°. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NaO6 octahedra, corners with two equivalent CuO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–57°. 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 two equivalent NaO6 octahedra, corners with two equivalent CuO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–69°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Cu2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Cu2+, 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 3-coordinate geometry to one Na1+, one Cu2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cu2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Cu2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cu2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaFe(PO3)3 by Materials Project

NaFe(PO3)3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six PO4 tetrahedra and edges with three equivalent FeO6 octahedra. There are a spread of Na–O bond distances ranging from 2.29–2.44 Å. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and edges with three equivalent NaO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.10–2.24 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 NaO6 octahedra, corners with two equivalent FeO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–60°. 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 two equivalent NaO6 octahedra, corners with two equivalent FeO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NaO6 octahedra, corners with two equivalent FeO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–72°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KMn(PO3)3 by Materials Project

KMn(PO3)3 crystallizes in the hexagonal P-6c2 space group. The structure is three-dimensional. K1+ is bonded to six equivalent O2- atoms to form distorted KO6 octahedra that share corners with six equivalent PO4 tetrahedra and edges with three equivalent MnO6 octahedra. All K–O bond lengths are 2.81 Å. Mn2+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent PO4 tetrahedra and edges with three equivalent KO6 octahedra. All Mn–O bond lengths are 2.20 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent KO6 octahedra, corners with two equivalent MnO6 octahedra, and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–60°. There is two shorter (1.50 Å) and two longer (1.62 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KZn(PO3)3 by Materials Project

KZn(PO3)3 crystallizes in the hexagonal P-6c2 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All K–O bond lengths are 2.80 Å. Zn2+ is bonded to six equivalent O2- atoms to form ZnO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Zn–O bond lengths are 2.12 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent ZnO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Zn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiV(PO3)3 by Materials Project

LiV(PO3)3 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Li1+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. All Li–O bond lengths are 2.08 Å. V2+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.15 Å) and three longer (2.20 Å) V–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V2+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one V2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCu(PO3)3 by Materials Project

LiCu(PO3)3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.11–2.79 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.96–2.39 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 CuO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CuO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There is two shorter (1.51 Å) and two longer (1.60 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 CuO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–57°. There are a spread of P–O bond distances ranging from 1.49–1.60 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cu2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cu2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiSn(PO3)3 by Materials Project

LiSn(PO3)3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.12–2.60 Å. Sn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sn–O bond distances ranging from 2.48–2.69 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 LiO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–65°. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Sn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one Sn2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiNi(PO3)3 by Materials Project

LiNi(PO3)3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six PO4 tetrahedra and edges with three equivalent NiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.07–2.27 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra and edges with three equivalent LiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.02–2.20 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 LiO6 octahedra, corners with two equivalent NiO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–62°. 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 two equivalent LiO6 octahedra, corners with two equivalent NiO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent NiO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–65°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ni2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni2+, 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 3-coordinate geometry to one Li1+, one Ni2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ni2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ni2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiSn(PO3)3 by Materials Project

LiSn(PO3)3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.15–2.66 Å. Sn2+ is bonded to six O2- atoms to form distorted SnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.35–2.68 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 SnO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–69°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SnO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–65°. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SnO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–69°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Sn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Sn2+ 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 single-bond geometry to one Li1+, one Sn2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Sn2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgAg(PO3)3 by Materials Project

MgAg(PO3)3 crystallizes in the orthorhombic Pcca space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.15 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.07–2.12 Å. Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.39–2.83 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 MgO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There is two shorter (1.50 Å) and two longer (1.62 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 two equivalent MgO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–53°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MgO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–53°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one Ag1+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one Ag1+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+, one Ag1+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one Ag1+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Ag1+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one Ag1+, and one P5+ atom.

36 MATERIALS SCIENCE↗