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DOE OSTI2020

Materials Data on Li3Bi2(PO4)3 by Materials Project

Li3Bi2(PO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one BiO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 73°. There are a spread of Li–O bond distances ranging from 1.92–2.05 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.93 Å) and one longer (2.02 Å) Li–O bond length. In the third Li1+ site, Li1+ is bonded in a bent 150 degrees geometry to two equivalent O2- atoms. Both Li–O bond lengths are 1.92 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.13 Å) and two longer (2.33 Å) Li–O bond lengths. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.33–2.94 Å. In the second Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share a cornercorner with one LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.17–3.00 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 BiO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–61°. There are a spread of P–O bond distances ranging from 1.54–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BiO6 octahedra and corners with two equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–58°. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BiO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–67°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Bi3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Bi3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Bi3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Bi3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, one Bi3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrCrCu2(PO4)3 by Materials Project

ZrCrCu2(PO4)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.04–2.19 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.06–2.16 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, 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 1.97–2.09 Å. In the second Cr3+ site, 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 1.97–2.08 Å. There are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.98–2.27 Å. In the second Cu1+ site, Cu1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.99–2.61 Å. In the third Cu1+ site, Cu1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.98–2.61 Å. In the fourth Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.97–2.67 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 ZrO6 octahedra and corners with two CrO6 octahedra. The corner-sharing octahedra tilt angles range from 23–42°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two ZrO6 octahedra and corners with two CrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–43°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two ZrO6 octahedra and corners with two CrO6 octahedra. The corner-sharing octahedra tilt angles range from 23–39°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two ZrO6 octahedra and corners with two CrO6 octahedra. The corner-sharing octahedra tilt angles range from 22–40°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two ZrO6 octahedra and corners with two CrO6 octahedra. The corner-sharing octahedra tilt angles range from 22–43°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two ZrO6 octahedra and corners with two CrO6 octahedra. The corner-sharing octahedra tilt angles range from 15–42°. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Cr3+, one Cu1+, 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 distorted trigonal planar geometry to one Zr4+, one Cu1+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr3+, one Cu1+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Zr4+, one Cu1+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr3+, one Cu1+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Cr3+, one Cu1+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Zr4+, one Cu1+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zr4+, one Cu1+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zr4+, one Cu1+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Zr4+, one Cu1+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Cr3+, one Cu1+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr3+, one Cu1+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Zr4+, one Cu1+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr3+, one Cu1+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a linear geometry to one Zr4+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr3+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr3+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr3+, one Cu1+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3MnV(PO4)3 by Materials Project

Li3VMn(PO4)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to 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 2.14–2.53 Å. In the second 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 1.89–2.40 Å. In the third Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.44 Å. In the fourth Li1+ site, Li1+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.09–2.13 Å. In the fifth 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 1.89–2.40 Å. In the sixth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.16 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.13–2.45 Å. In the eighth 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 1.99–2.46 Å. In the ninth Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.40 Å. In the tenth Li1+ site, Li1+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.07–2.16 Å. In the eleventh Li1+ site, 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 1.92–2.07 Å. In the twelfth 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 1.99–2.46 Å. There are four inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one MnO6 octahedra. There are a spread of V–O bond distances ranging from 1.95–2.15 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one MnO6 octahedra. There are a spread of V–O bond distances ranging from 1.96–2.16 Å. In the third V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one MnO6 octahedra. There are a spread of V–O bond distances ranging from 1.95–2.13 Å. In the fourth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one MnO6 octahedra. There are a spread of V–O bond distances ranging from 1.94–2.17 Å. There are four 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 and edges with three VO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.12 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.20 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one VO6 octahedra, and edges with two MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.16 Å. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.34 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 39–57°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 37–56°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–56°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 42–57°. There are a spread of P–O bond distances ranging from 1.53–1.60 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, corners with two VO6 octahedra, and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. There are a spread of P–O bond distances ranging from 1.53–1.62 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, corners with two VO6 octahedra, and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 35–57°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the seventh 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 MnO6 octahedra, and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 39–56°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the eighth 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 VO6 octahedra, and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 35–55°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 36–54°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one VO6 octahedra, and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 38–57°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the twelfth 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 MnO6 octahedra, and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 39–55°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. There are forty-eight 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 2-coordinate geometry to one Mn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one V4+, one Mn2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to three Li1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one V4+, one Mn2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one V4+, one Mn2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one V4+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V4+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one V4+, one Mn2+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V4+, 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 distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one V4+, 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 4-coordinate geometry to three Li1+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one V4+, one Mn2+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn2+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to three Li1+ and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the thirty-si

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Fe2(PO4)3 by Materials Project

Li5Fe2(PO4)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two FeO6 octahedra, a cornercorner with one LiO4 tetrahedra, and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 71–74°. There are a spread of Li–O bond distances ranging from 1.98–2.11 Å. In the second 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 1.98–2.08 Å. In the third 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 2.00–2.12 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.16 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and edges with two FeO6 octahedra. There are a spread of Li–O bond distances ranging from 1.92–2.10 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.10 Å. In the seventh Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.17 Å. In the eighth 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 1.99–2.11 Å. In the ninth 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 1.98–2.08 Å. In the tenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 72–74°. There are a spread of Li–O bond distances ranging from 1.98–2.12 Å. In the eleventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 67–81°. There are a spread of Li–O bond distances ranging from 1.94–2.57 Å. In the twelfth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra and an edgeedge with one FeO6 octahedra. There are a spread of Li–O bond distances ranging from 1.99–2.03 Å. In the thirteenth 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 2.04–2.53 Å. In the fourteenth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.85–2.02 Å. In the fifteenth 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 1.85–2.13 Å. In the sixteenth 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 1.85–2.12 Å. In the seventeenth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.85–2.01 Å. In the eighteenth 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 2.03–2.53 Å. In the nineteenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and edges with two FeO6 octahedra. There are a spread of Li–O bond distances ranging from 1.99–2.03 Å. In the twentieth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Li–O bond distances ranging from 1.94–2.55 Å. There are eight inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.45 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.46 Å. In the third Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 2.12–2.33 Å. In the fourth Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 2.12–2.32 Å. In the fifth Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.10–2.28 Å. In the sixth Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.09–2.31 Å. In the seventh Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 2.05–2.50 Å. In the eighth Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.05–2.53 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–52°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–56°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra, corners with two LiO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 32–51°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–56°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra, corners with two LiO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 32–51°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–53°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra, corners with two LiO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 31–54°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra, a cornercorner with one LiO4 tetrahedra, and corners with two LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 39–56°. There is two shorter (1.55 Å) and two longer (1.57 Å) P–O bond length. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–59°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra, corners with two LiO4 tetrahedra, and corners with two LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 39–55°. There is two shorter (1.55 Å) and two longer (1.57 Å) P–O bond length. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra, corners with two LiO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 31–54°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted tetrahedral geometry to two Li1+, one Fe2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe2+, and one P5+ atom. In the fourth O2- site, O2- is bonded to two Li1+, one Fe2+, and one P5+ atom to form distorted corner-sharing OLi2FeP tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Fe2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Fe2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one Fe2+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one Fe2+, and one

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Mn2(PO4)3 by Materials Project

Li4Mn2(PO4)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.72 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 2.02–2.23 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with three MnO6 octahedra, a cornercorner with one PO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of Li–O bond distances ranging from 1.97–2.26 Å. In the fourth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.01 Å. There are two inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and corners with two equivalent LiO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.94–2.29 Å. In the second Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.06–2.29 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 17–53°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 33–58°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 37–49°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn+2.50+, and one P5+ atom. In the second O2- site, O2- is bonded to two Li1+, one Mn+2.50+, and one P5+ atom to form distorted edge-sharing OLi2MnP tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.50+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn+2.50+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.50+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.50+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.50+, and one P5+ atom. In the eighth O2- site, O2- is bonded to two Li1+, one Mn+2.50+, and one P5+ atom to form distorted edge-sharing OLi2MnP trigonal pyramids. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one Mn+2.50+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.50+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn+2.50+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.50+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3MnV(PO4)3 by Materials Project

Li3VMn(PO4)3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.20–2.45 Å. In the second 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 1.88–2.41 Å. In the third Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.63 Å. In the fourth Li1+ site, Li1+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.07–2.17 Å. In the fifth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.59 Å. In the sixth Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.05–2.40 Å. There are three inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one MnO6 octahedra. There are a spread of V–O bond distances ranging from 1.91–2.17 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one MnO6 octahedra. There are a spread of V–O bond distances ranging from 1.88–2.10 Å. In the third V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one MnO6 octahedra. There are a spread of V–O bond distances ranging from 1.98–2.10 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 and edges with three VO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.10 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.01–2.42 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one VO6 octahedra, and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.15 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 VO6 octahedra, and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–54°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent VO6 octahedra, and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 37–58°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 41–56°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one MnO6 octahedra, and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 40–59°. There is three shorter (1.54 Å) and one longer (1.62 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 38–55°. There are a spread of P–O bond distances ranging from 1.52–1.59 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, corners with two VO6 octahedra, and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 37–55°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are twenty-four 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 trigonal planar geometry to one Li1+, 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 bent 150 degrees geometry to one V4+ and one P5+ atom. In the fifth O2- site, O2- is bonded to three Li1+ and one P5+ atom to form distorted edge-sharing OLi3P trigonal pyramids. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one V4+, one Mn2+, and one P5+ atom. In the seventh O2- site, O2- is bonded to three Li1+ and one P5+ atom to form distorted edge-sharing OLi3P trigonal pyramids. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one V4+, one Mn2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one V4+, one Mn2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one V4+, one Mn2+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Mn2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3MnV(PO4)3 by Materials Project

Li3VMn(PO4)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to 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 2.11–2.53 Å. In the second 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 1.87–2.46 Å. In the third Li1+ site, Li1+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.36 Å. In the fourth Li1+ site, Li1+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.05–2.15 Å. In the fifth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.08 Å. In the sixth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.90 Å) and two longer (1.97 Å) Li–O bond length. In the seventh Li1+ site, 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 2.15–2.55 Å. In the eighth Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.34 Å. In the ninth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.53 Å. In the tenth Li1+ site, Li1+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.04–2.32 Å. In the eleventh 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 1.89–1.99 Å. In the twelfth Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.95 Å) and two longer (1.97 Å) Li–O bond length. There are four inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of V–O bond distances ranging from 1.94–2.14 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with two VO6 octahedra. There are a spread of V–O bond distances ranging from 1.99–2.03 Å. In the third V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of V–O bond distances ranging from 1.95–2.21 Å. In the fourth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one MnO6 octahedra. There are a spread of V–O bond distances ranging from 1.93–2.16 Å. There are four 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 and an edgeedge with one VO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.30 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.33 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one VO6 octahedra, and edges with two MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.15 Å. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.39 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 39–56°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one MnO6 octahedra, and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 39–56°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–54°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 38–58°. There are a spread of P–O bond distances ranging from 1.53–1.58 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, corners with two VO6 octahedra, and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 38–58°. There are a spread of P–O bond distances ranging from 1.53–1.64 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, corners with two VO6 octahedra, and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 34–57°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the seventh 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 MnO6 octahedra, and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 35–55°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the ninth 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 VO6 octahedra, and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 41–54°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one VO6 octahedra, and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–58°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 38–55°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 40–55°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Mn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two V4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to three Li1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two V4+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two V4+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Li1+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one V4+, one Mn2+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V4+, 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 distorted trigonal planar geometry to one Li1+, one Mn2+, and 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 3-coordinate geometry to two V4+ 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 4-coordinate geometry to three Li1+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one V4+, one Mn2+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn2+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Li1+ and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a 2-coordinate geometry to two Mn2+ and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Co2(PO4)3 by Materials Project

Li5Co2(PO4)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two CoO6 octahedra, a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 71–74°. There are a spread of Li–O bond distances ranging from 1.98–2.28 Å. In the second 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 1.98–2.05 Å. In the third 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 1.98–2.09 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.24 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and edges with two CoO6 octahedra. There are a spread of Li–O bond distances ranging from 1.90–2.06 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and edges with two CoO6 octahedra. There are a spread of Li–O bond distances ranging from 1.90–2.07 Å. In the seventh Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.25 Å. In the eighth 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 1.98–2.09 Å. In the ninth 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 1.98–2.05 Å. In the tenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two CoO6 octahedra, a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 71–74°. There are a spread of Li–O bond distances ranging from 1.98–2.27 Å. In the eleventh Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.69 Å. In the twelfth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (1.99 Å) and two longer (2.04 Å) Li–O bond lengths. In the thirteenth 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 1.99–2.59 Å. In the fourteenth 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 1.85–2.35 Å. In the fifteenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra and edges with two CoO6 octahedra. There are a spread of Li–O bond distances ranging from 1.86–2.12 Å. In the sixteenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra and edges with two CoO6 octahedra. There are a spread of Li–O bond distances ranging from 1.86–2.11 Å. In the seventeenth 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 1.85–2.37 Å. In the eighteenth 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 1.99–2.60 Å. In the nineteenth 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 1.99–2.05 Å. In the twentieth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.68 Å. There are eight inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share a cornercorner with one LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 2.00–2.38 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share a cornercorner with one LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 2.01–2.38 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Co–O bond distances ranging from 2.05–2.26 Å. In the fourth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Co–O bond distances ranging from 2.04–2.25 Å. In the fifth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO4 tetrahedra. There are a spread of Co–O bond distances ranging from 2.04–2.26 Å. In the sixth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO4 tetrahedra. There are a spread of Co–O bond distances ranging from 2.05–2.27 Å. In the seventh Co2+ site, Co2+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of Co–O bond distances ranging from 2.04–2.38 Å. In the eighth Co2+ site, Co2+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of Co–O bond distances ranging from 2.04–2.38 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CoO6 octahedra and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–51°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CoO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–52°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CoO6 octahedra and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–48°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CoO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–52°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CoO6 octahedra and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–48°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CoO6 octahedra and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–51°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CoO6 octahedra and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–53°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CoO6 octahedra and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–56°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CoO6 octahedra and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–53°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CoO6 octahedra and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–56°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CoO6 octahedra and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–53°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CoO6 octahedra and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–53°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted tetrahedral geometry to two Li1+, one Co2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Co2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Co2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Co2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Co2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Co2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one Co2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Co2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Co2+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Co2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Co2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one Co2+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Co2+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Co2+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Co2+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, o

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Mn2(PO4)3 by Materials Project

Li5Mn2(PO4)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty 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 1.94–2.69 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 1.97–2.39 Å. In the third 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 1.96–2.16 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.08 Å. In the fifth 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 1.90–2.57 Å. In the sixth 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 1.96–2.22 Å. In the seventh Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with three PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.25 Å. In the eighth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.46 Å. In the ninth 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 1.99–2.63 Å. In the tenth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.09 Å. In the eleventh Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.35 Å. In the twelfth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with three PO4 tetrahedra, an edgeedge with one MnO6 octahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.28 Å. In the thirteenth 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 1.96–2.25 Å. In the fourteenth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.85–2.49 Å. In the fifteenth 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 1.89–2.41 Å. In the sixteenth 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 1.80–1.94 Å. In the seventeenth 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 1.96–2.12 Å. In the eighteenth 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 1.96–2.71 Å. In the nineteenth 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 1.91–2.34 Å. In the twentieth 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 1.78–2.09 Å. There are eight inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.01–2.67 Å. In the second Mn2+ site, Mn2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 2.01–2.49 Å. In the third Mn2+ site, Mn2+ 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 2.08–2.42 Å. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO5 square pyramid. There are a spread of Mn–O bond distances ranging from 2.06–2.36 Å. In the fifth Mn2+ site, Mn2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 1.99–2.78 Å. In the sixth Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.01–2.48 Å. In the seventh Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.13–2.68 Å. In the eighth Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.12–2.54 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and a cornercorner with one LiO5 square pyramid. The corner-sharing octahedral tilt angles are 37°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–49°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. 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 a cornercorner with one LiO5 square pyramid. The corner-sharing octahedral tilt angles are 36°. There are a spread of P–O bond distances ranging from 1.52–1.58 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 an edgeedge with one LiO5 square pyramid. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and a cornercorner with one LiO5 square pyramid. The corner-sharing octahedral tilt angles are 47°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and a cornercorner with one LiO5 square pyramid. The corner-sharing octahedral tilt angles are 35°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share an edgeedge with one LiO5 square pyramid. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and a cornercorner with one LiO5 square pyramid. The corner-sharing octahedral tilt angles are 56°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the tenth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and a cornercorner with one LiO5 square pyramid. The corner-sharing octahedral tilt angles are 58°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. There are forty-eight 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 pyramidal geometry to two Li1+, one Mn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded to two Li1+, one Mn2+, and one P5+ atom to form distorted corner-sharing OLi2MnP tetrahedra. 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 bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Mn2+, and one P5+ atom. In the eighth O2- site, O2- is bonded to two Li1+, one Mn2+, and one P5+ atom to form distorted corner-sharing OLi2MnP tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Mn2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Mn2+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn2+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded to two Li1+, one Mn2+, and one P5+ atom to form corner-sharing OLi2MnP trigonal pyramids. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Mn2+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded to two Li1+, one Mn2+, and one P5+ atom to form distorted corner-sharing OLi2MnP trigonal pyramids. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Mn2+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Li1+, one Mn2+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to four Li1+, one Mn2+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the thirty-fourth O2- site

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Zr2(PO4)3 by Materials Project

LiZr2(PO4)3Li crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. 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 2.00–2.22 Å. Zr+3.50+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.09–2.19 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 25–40°. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 17–46°. There is one shorter (1.53 Å) and three longer (1.56 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Zr+3.50+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Zr+3.50+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Zr+3.50+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr+3.50+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Zr+3.50+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Zr+3.50+ and one P5+ atom.

36 MATERIALS SCIENCE↗
NASA NTRS1988

Emissions of N2O from tropical forest soils - Response to fertilization with NH4(+), NO3(-), and PO4(3-)

Undisturbed oxisols in a central Amazon tropical forest were fertilized with ammonium, nitrate, or phosphate. Enhanced emissions of N2O were observed for all treatments within one day of fertilization, with the response NO3(-) much greater than NH4(+) much greater than PO4(3-). Approximately, 0.5 percent of applied NO3(-) was converted to N2O within two weeks after application, with less than 0.1 percent of the NH4(+) converted to N2O. These experiments reveal a potentially large source of N2O from microbial reduction of NO3(-) in the clay soils of Amazonia.

Keller, M.↗
DOE OSTI2020

Materials Data on In2B(PO4)3 by Materials Project

In2BP3O12 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six equivalent PO4 tetrahedra and a faceface with one InO6 octahedra. There are three shorter (2.11 Å) and three longer (2.25 Å) In–O bond lengths. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.37 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 38–51°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one B3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent In3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one In3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb2(PO4)3 by Materials Project

Nb2P3O12 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Nb+4.50+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.01 Å) and three longer (2.03 Å) Nb–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 24–26°. All P–O bond lengths are 1.54 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb+4.50+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb+4.50+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb2(PO4)3 by Materials Project

Nb2P3O12 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Nb+4.50+ sites. In the first Nb+4.50+ site, Nb+4.50+ 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 2.00–2.04 Å. In the second Nb+4.50+ site, Nb+4.50+ 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 2.00–2.03 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 8–32°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 17–28°. All P–O bond lengths are 1.54 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 11–31°. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb+4.50+ and one P5+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Nb+4.50+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb+4.50+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb+4.50+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Nb+4.50+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb+4.50+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb+4.50+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb+4.50+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb+4.50+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb+4.50+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb+4.50+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a linear geometry to one Nb+4.50+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb2(PO4)3 by Materials Project

Nb2P3O12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Nb+4.50+ sites. In the first Nb+4.50+ site, Nb+4.50+ 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 2.00–2.03 Å. In the second Nb+4.50+ site, Nb+4.50+ 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 2.01–2.04 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 24–29°. All P–O bond lengths are 1.54 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 23–30°. All P–O bond lengths are 1.54 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 20–29°. All P–O bond lengths are 1.54 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb+4.50+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb+4.50+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb+4.50+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb+4.50+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb+4.50+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb+4.50+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb+4.50+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb+4.50+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb+4.50+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb+4.50+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb+4.50+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb+4.50+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr4(PO4)3 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr2(PO4)3 by Materials Project

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

36 MATERIALS SCIENCE↗