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DOE OSTI2020

Materials Data on Li2Sn(PO3)6 by Materials Project

Li2Sn(PO3)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.13 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 1.83–2.32 Å. Sn4+ is bonded to five O2- atoms to form SnO5 trigonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.01–2.11 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 two PO4 tetrahedra and a cornercorner with one SnO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.47–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two PO4 tetrahedra and a cornercorner with one SnO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.47–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two PO4 tetrahedra and a cornercorner with one SnO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.47–1.63 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two PO4 tetrahedra and a cornercorner with one SnO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.48–1.67 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two PO4 tetrahedra and a cornercorner with one SnO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.48–1.64 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Sn4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ 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 bent 120 degrees geometry to one Li1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sn4+ 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 distorted bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn4+ and one P5+ atom. 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 single-bond geometry to 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 3-coordinate geometry to two Li1+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Ca(PO3)6 by Materials Project

Na4Ca(PO3)6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.69 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, an edgeedge with one NaO6 octahedra, and an edgeedge with one CaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.43–2.52 Å. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent NaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.36–2.41 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CaO6 octahedra, corners with two equivalent NaO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–61°. 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 a cornercorner with one CaO6 octahedra, corners with two equivalent NaO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–67°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CaO6 octahedra, corners with two equivalent NaO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–65°. There is two shorter (1.50 Å) and two longer (1.63 Å) P–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+ and 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 trigonal planar geometry to one Na1+, one Ca2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ca2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ca2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ 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 Li2Nb(PO3)5 by Materials Project

Li2Nb(PO3)5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.04–2.51 Å. Nb3+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 2.13–2.22 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 NbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–56°. 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 a cornercorner with one NbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2V(PO3)5 by Materials Project

Li2V(PO3)5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.08–2.47 Å. V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are four shorter (2.02 Å) and two longer (2.08 Å) V–O bond lengths. 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 VO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. 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 a cornercorner with one VO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.63 Å) P–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Li1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V3+ 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 distorted bent 150 degrees geometry to one V3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTi(PO3)4 by Materials Project

LiTi(PO3)4 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. Li1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.83–2.00 Å. Ti3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ti–O bond distances ranging from 1.99–2.49 Å. There are five inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.47–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. 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 corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.52 Å) and two longer (1.59 Å) P–O bond length. There are twelve 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 bent 120 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one Li1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ti3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti3+ and one P5+ atom. 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 distorted bent 150 degrees geometry to one Ti3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCu(PO3)4 by Materials Project

LiCu(PO3)4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.16 Å. Cu3+ 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 1.94–2.29 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 two equivalent CuO6 octahedra and corners with two 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 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 octahedra tilt angles range from 39–51°. There is two shorter (1.51 Å) and two longer (1.59 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 3–48°. There are a spread of P–O bond distances ranging from 1.49–1.60 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Cu3+ and 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 3-coordinate geometry to one Li1+, one Cu3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu3+ and one P5+ atom. 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 bent 150 degrees geometry to one Li1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Cu3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Hg(PO3)4 by Materials Project

Li2Hg(PO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.69 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 2.01–2.08 Å. Hg2+ is bonded to six O2- atoms to form distorted HgO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Hg–O bond distances ranging from 2.16–2.60 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 two equivalent HgO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–59°. 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 HgO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–54°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent HgO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–63°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are twelve 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 3-coordinate geometry to two Li1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Hg2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Hg2+, and one P5+ atom. 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 3-coordinate geometry to two Li1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Hg2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Hg2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Hg2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Hg2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCu(PO3)2 by Materials Project

LiCu(PO3)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.85–1.88 Å. In the second Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.83–1.90 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 2.04–2.11 Å. In the second Cu1+ site, Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 2.05–2.12 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CuO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.47–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with three CuO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.70 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with three CuO4 tetrahedra. There is three shorter (1.52 Å) and one longer (1.71 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 CuO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.48–1.63 Å. There are twelve 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 bent 150 degrees geometry to one Cu1+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Cu1+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cu1+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu1+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu1+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu1+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu1+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu1+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr(PO3)2 by Materials Project

Cr(PO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 2.08–2.13 Å. In the second Cr2+ site, Cr2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cr–O bond distances ranging from 2.07–2.43 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.47–1.63 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Cr2+ and 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 bent 120 degrees geometry to one Cr2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Cr2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Cr2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiSb(PO3)4 by Materials Project

LiSb(PO3)4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.54 Å. Sb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sb–O bond distances ranging from 2.22–2.74 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.66 Å. There are twelve 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+, one Sb3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Sb3+ and one P5+ atom. 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 single-bond geometry to one Sb3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one Sb3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Sb3+ 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 linear geometry to one Li1+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCr(PO3)4 by Materials Project

LiCr(PO3)4 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. Li1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.81–2.05 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.96–2.14 Å. There are five 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 CrO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of P–O bond distances ranging from 1.46–1.65 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CrO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–51°. 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 CrO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 27°. There is two shorter (1.51 Å) and two longer (1.62 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 CrO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of P–O bond distances ranging from 1.48–1.63 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CrO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There is two shorter (1.52 Å) and two longer (1.58 Å) P–O bond length. There are twelve 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 bent 150 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one Li1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr3+ and one P5+ atom. 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 distorted bent 120 degrees geometry to one Cr3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiNi(PO3)5 by Materials Project

LiNi(PO3)5 crystallizes in the monoclinic Pc 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 2.04–2.64 Å. Ni4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ni–O bond distances ranging from 1.93–2.62 Å. There are five inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.51 Å) and two longer (1.61 Å) P–O bond length. There are fifteen 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 bent 120 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Ni4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni4+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Ni4+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni4+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni4+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMn(PO3)4 by Materials Project

LiMn(PO3)4 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. Li1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.80–2.06 Å. Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.28 Å. There are five inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of P–O bond distances ranging from 1.46–1.64 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 PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of P–O bond distances ranging from 1.49–1.63 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 equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 26°. There is two shorter (1.49 Å) and two longer (1.64 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 MnO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of P–O bond distances ranging from 1.47–1.63 Å. In the fifth 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 octahedral tilt angles are 47°. There is two shorter (1.52 Å) and two longer (1.58 Å) P–O bond length. There are twelve 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 bent 150 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one Li1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. 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 distorted bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Sn(PO3)6 by Materials Project

Li4Sn(PO3)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO5 square pyramid. There are a spread of Li–O bond distances ranging from 2.14–2.51 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.69 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with five PO4 tetrahedra and an edgeedge with one LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.03–2.35 Å. In the fourth Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.17 Å. Sn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sn–O bond distances ranging from 2.31–2.74 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 LiO6 octahedra, a cornercorner with one LiO5 square pyramid, and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of P–O bond distances ranging from 1.49–1.65 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one LiO5 square pyramid, and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of P–O bond distances ranging from 1.50–1.64 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, a cornercorner with one LiO5 square pyramid, and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of P–O bond distances ranging from 1.49–1.64 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, a cornercorner with one LiO5 square pyramid, and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of P–O bond distances ranging from 1.48–1.63 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one LiO5 square pyramid, and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. 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 a cornercorner with one LiO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. There are eighteen 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 single-bond geometry to one Sn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one Sn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one Sn2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Sn2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCo(PO3)5 by Materials Project

(LiCoP5O14)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of two hydrogen peroxide molecules and one LiCoP5O14 framework. In the LiCoP5O14 framework, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with three PO4 tetrahedra, corners with two equivalent CoO5 trigonal bipyramids, an edgeedge with one LiO5 square pyramid, and an edgeedge with one PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.18 Å. Co4+ is bonded to five O2- atoms to form CoO5 trigonal bipyramids that share corners with two equivalent LiO5 square pyramids and corners with five PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 2.00–2.10 Å. There are five 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 PO4 tetrahedra, corners with three equivalent CoO5 trigonal bipyramids, and an edgeedge with one LiO5 square pyramid. There are a spread of P–O bond distances ranging from 1.50–1.80 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO5 square pyramids, corners with two PO4 tetrahedra, and a cornercorner with one CoO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.49–1.68 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO5 square pyramid and corners with three PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.46–1.66 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two PO4 tetrahedra and a cornercorner with one CoO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.47–1.74 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Co4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co4+ 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 linear geometry to one Li1+ 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 distorted bent 120 degrees geometry to one Co4+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTi(PO3)4 by Materials Project

LiTi(PO3)4 crystallizes in the monoclinic P2_1 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 1.85–2.58 Å. Ti3+ is bonded to seven O2- atoms to form distorted TiO7 pentagonal bipyramids that share corners with five PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.98–2.36 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 two PO4 tetrahedra and an edgeedge with one TiO7 pentagonal bipyramid. 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 corners with two equivalent TiO7 pentagonal bipyramids and corners with two PO4 tetrahedra. 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 two equivalent TiO7 pentagonal bipyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TiO7 pentagonal bipyramid and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.48–1.67 Å. There are twelve 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 3-coordinate geometry to one Li1+, one Ti3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti3+ and one P5+ atom. 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 single-bond geometry to one Li1+, one Ti3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to two P5+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to one Li1+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Mo(PO3)8 by Materials Project

Li2Mo(PO3)8 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Li2Mo(PO3)8 sheet oriented in the (-1, 0, 1) direction. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.39–2.01 Å. In the second Li1+ site, Li1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.41–2.22 Å. Mo6+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.39–2.09 Å. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.28–2.25 Å. In the second P5+ site, P5+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.41–1.48 Å. In the third P5+ site, P5+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.37–2.09 Å. In the fourth P5+ site, P5+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.26–2.28 Å. In the fifth P5+ site, P5+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.07–2.34 Å. In the sixth P5+ site, P5+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.22–2.10 Å. In the seventh P5+ site, P5+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.41–1.50 Å. In the eighth P5+ site, P5+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.13–2.20 Å. There are twenty-four 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 distorted single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mo6+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a water-like geometry to two P5+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the seventeenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the eighteenth O2- site, O2- is bonded in a single-bond geometry to 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 bent 150 degrees geometry to one Li1+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Cr(PO3)5 by Materials Project

Li2Cr(PO3)5 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to three O2- atoms. There is two shorter (1.90 Å) and one longer (1.95 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.86–1.93 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.96–2.08 Å. There are five inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.48–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CrO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CrO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–43°. 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 corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.48–1.64 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CrO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–48°. There is two shorter (1.51 Å) and two longer (1.62 Å) P–O bond length. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Cr3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 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 bent 120 degrees geometry to one Li1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr3+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr3+ and one P5+ atom.

36 MATERIALS SCIENCE↗