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DOE OSTI2020

Materials Data on Li3Sn2(PO4)3 by Materials Project

Li3Sn2(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 in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.60 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two SnO6 octahedra, corners with two PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Li–O bond distances ranging from 1.91–2.49 Å. In the third Li1+ site, Li1+ is bonded in a bent 150 degrees geometry to two O2- atoms. Both Li–O bond lengths are 1.88 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two SnO6 octahedra, corners with two PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Li–O bond distances ranging from 1.91–2.47 Å. In the fifth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one SnO6 octahedra, corners with five PO4 tetrahedra, and an edgeedge with one SnO6 octahedra. The corner-sharing octahedral tilt angles are 71°. There are a spread of Li–O bond distances ranging from 1.94–2.50 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.21–2.61 Å. In the seventh Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one SnO6 octahedra, corners with five PO4 tetrahedra, and an edgeedge with one SnO6 octahedra. The corner-sharing octahedral tilt angles are 72°. There are a spread of Li–O bond distances ranging from 1.94–2.53 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two SnO6 octahedra, corners with two PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Li–O bond distances ranging from 1.91–2.50 Å. In the ninth Li1+ site, Li1+ is bonded in a bent 150 degrees geometry to two O2- atoms. There is one shorter (1.88 Å) and one longer (1.89 Å) Li–O bond length. In the tenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two SnO6 octahedra, corners with two PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Li–O bond distances ranging from 1.91–2.46 Å. In the eleventh Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one SnO6 octahedra, corners with five PO4 tetrahedra, and an edgeedge with one SnO6 octahedra. The corner-sharing octahedral tilt angles are 71°. There are a spread of Li–O bond distances ranging from 1.94–2.51 Å. In the twelfth 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 2.19–2.76 Å. There are eight inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with four PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, corners with two LiO4 trigonal pyramids, and an edgeedge with one PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.06–2.16 Å. In the second Sn3+ site, Sn3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.14–2.63 Å. In the third Sn3+ site, Sn3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.14–2.63 Å. In the fourth Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with four PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, corners with two LiO4 trigonal pyramids, an edgeedge with one PO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Sn–O bond distances ranging from 2.05–2.16 Å. In the fifth Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with four PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, corners with two LiO4 trigonal pyramids, an edgeedge with one PO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Sn–O bond distances ranging from 2.05–2.16 Å. In the sixth Sn3+ site, Sn3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.14–2.64 Å. In the seventh Sn3+ site, Sn3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.14–2.63 Å. In the eighth Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with four PO4 tetrahedra, corners with two LiO4 trigonal pyramids, an edgeedge with one PO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Sn–O bond distances ranging from 2.05–2.16 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 two SnO6 octahedra and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 47–63°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LiO5 trigonal bipyramids, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one SnO6 octahedra. 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 corners with two SnO6 octahedra, corners with two LiO5 trigonal bipyramids, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 50–53°. 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 corners with two SnO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LiO5 trigonal bipyramids, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one SnO6 octahedra. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SnO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 48–62°. 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 corners with two SnO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 47–63°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO5 trigonal bipyramid, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one SnO6 octahedra. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SnO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SnO6 octahedra, corners with two LiO5 trigonal bipyramids, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO5 trigonal bipyramid, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one SnO6 octahedra. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SnO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 47–63°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sn3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, one Sn3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sn3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Sn3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn3+ and one P5+ atom. 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 2-coordinate geometry to one Li1+, one Sn3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sn3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sn3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, one Sn3+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sn3+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Sn3+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted linear geometry to one Sn3+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn3+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaIn2(PO4)3 by Materials Project

CaIn2(PO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.81 Å. There are two inequivalent In sites. In the first In site, In is bonded to six O atoms to form InO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one InO6 octahedra. There are a spread of In–O bond distances ranging from 2.11–2.31 Å. In the second In site, In is bonded to six O atoms to form InO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one InO6 octahedra. There are a spread of In–O bond distances ranging from 2.11–2.23 Å. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four InO6 octahedra. The corner-sharing octahedra tilt angles range from 27–59°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with five InO6 octahedra. The corner-sharing octahedra tilt angles range from 36–57°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three InO6 octahedra. The corner-sharing octahedra tilt angles range from 30–54°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one In and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one In and one P atom. In the third O site, O is bonded in a 3-coordinate geometry to one Ca, one In, and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Ca and one P atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two In and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one In and one P atom. In the seventh O site, O is bonded in a 3-coordinate geometry to one Ca, one In, and one P atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one In, and one P atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one In and one P atom. In the tenth O site, O is bonded in a 1-coordinate geometry to one Ca, two In, and one P atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to one Ca, one In, and one P atom. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ca and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTi2(PO4)3 by Materials Project

LiTi2(PO4)3 crystallizes in the orthorhombic Pna2_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 1.95–2.02 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.89–2.06 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.89–2.04 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 TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–31°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–42°. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–35°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a linear geometry to one Ti4+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to one Ti4+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Ti4+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Yb2(PO4)3 by Materials Project

K2Yb2(PO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 6-coordinate geometry to three equivalent O atoms. All K–O bond lengths are 3.04 Å. In the second K site, K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 3.11–3.32 Å. There are two inequivalent Yb sites. In the first Yb site, Yb is bonded to six O atoms to form YbO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Yb–O bond lengths are 2.30 Å. In the second Yb site, Yb is bonded to six O atoms to form YbO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.26 Å) and three longer (2.28 Å) Yb–O bond lengths. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four YbO6 octahedra. The corner-sharing octahedra tilt angles range from 13–45°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one K, one Yb, and one P atom. In the second O site, O is bonded in a distorted linear geometry to one K, one Yb, and one P atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Yb, and one P atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one K, one Yb, and one P 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 in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.78 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 1.90–2.01 Å. In the third 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 1.92–2.01 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 1.92–2.59 Å. In the fifth 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 1.89–2.06 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 1.93–2.41 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 VO6 octahedra. There are a spread of V–O bond distances ranging from 1.96–2.13 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 edges with three VO6 octahedra. There are four shorter (2.01 Å) and two longer (2.04 Å) V–O bond lengths. 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 1.97–2.11 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 an edgeedge with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.24 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 1.97–2.12 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.10 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 VO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 41–53°. 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 MnO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 42–57°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Li1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two V4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two V4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Mn2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Li1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one 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 trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V4+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Li1+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V4+ 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 trigonal planar geometry to two Li1+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one V4+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn2+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn2+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to three Li1+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Co2(PO4)3 by Materials Project

Li3Co2(PO4)3 crystallizes in the trigonal R-3 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 1.92–2.15 Å. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (1.93 Å) and three longer (2.11 Å) Co–O bond lengths. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.94 Å) and three longer (1.97 Å) Co–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 29–48°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one Co3+, and one P5+ atom to form distorted corner-sharing OLi2CoP tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaV2(PO4)3 by Materials Project

CaV2(PO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.22–2.80 Å. There are two inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ 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 1.79–2.18 Å. In the second V+3.50+ site, V+3.50+ 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 1.96–2.25 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 five VO6 octahedra. The corner-sharing octahedra tilt angles range from 35–55°. There is three shorter (1.54 Å) and one longer (1.57 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 VO6 octahedra. The corner-sharing octahedra tilt angles range from 19–62°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 14–44°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Ca2+ and one P5+ atom. In the second O2- site, O2- is bonded in a linear geometry to one V+3.50+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one V+3.50+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one V+3.50+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one V+3.50+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two V+3.50+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V+3.50+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one V+3.50+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.50+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, two V+3.50+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V+3.50+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Fe2(PO4)3 by Materials Project

Rb2Fe2(PO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Rb–O bond distances ranging from 2.94–3.19 Å. In the second Rb site, Rb is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Rb–O bond distances ranging from 2.96–3.32 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.02 Å) and three longer (2.04 Å) Fe–O bond lengths. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.01 Å) and three longer (2.03 Å) Fe–O bond lengths. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 13–47°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to three Rb, one Fe, and one P atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Rb, one Fe, and one P atom. In the third O site, O is bonded in a 2-coordinate geometry to two Rb, one Fe, and one P atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one Rb, one Fe, and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Fe2(PO4)3 by Materials Project

K2Fe2(PO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.88–3.17 Å. In the second K site, K is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of K–O bond distances ranging from 2.91–3.28 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.01 Å) and three longer (2.02 Å) Fe–O bond lengths. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.02 Å) and three longer (2.03 Å) Fe–O bond lengths. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 15–49°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to three K, one Fe, and one P atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Fe, and one P atom. In the third O site, O is bonded in a 2-coordinate geometry to two K, one Fe, and one P atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one K, one Fe, and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaTi2(PO4)3 by Materials Project

NaTi2(PO4)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.66 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.00 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.90–2.04 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 TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–35°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–34°. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–31°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti4+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Ti4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Ti4+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Ti4+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrMn3(PO4)3 by Materials Project

SrMn3(PO4)3 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.69–2.75 Å. There are two inequivalent Mn+2.33+ sites. In the first Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four PO4 tetrahedra, an edgeedge with one MnO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Mn–O bond distances ranging from 2.16–2.22 Å. In the second Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MnO6 octahedra and corners with six PO4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are four shorter (1.97 Å) and two longer (2.28 Å) Mn–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 42–59°. There is two shorter (1.54 Å) and two longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra and an edgeedge with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There is two shorter (1.53 Å) and two longer (1.59 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two equivalent Mn+2.33+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Mn+2.33+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.33+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Mn+2.33+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiV2(PO4)3 by Materials Project

LiV2(PO4)3 crystallizes in the monoclinic P2_1/c 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 1.96–2.07 Å. There are two 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. There are a spread of V–O bond distances ranging from 1.91–2.04 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.90–2.01 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 VO6 octahedra. The corner-sharing octahedra tilt angles range from 27–36°. 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 VO6 octahedra. The corner-sharing octahedra tilt angles range from 9–40°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 18–35°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a linear 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 distorted T-shaped geometry to one Li1+, one V4+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCr4(PO4)3 by Materials Project

LiCr4(PO4)3 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are four shorter (2.27 Å) and four longer (2.74 Å) Li–O bond lengths. There are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent CrO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Cr–O bond distances ranging from 2.12–2.23 Å. In the second Cr2+ site, Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with six PO4 tetrahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Cr–O bond distances ranging from 2.18–2.28 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share corners with eight CrO6 octahedra. The corner-sharing octahedra tilt angles range from 46–47°. All P–O bond lengths are 1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six CrO6 octahedra and an edgeedge with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 43–49°. There is two shorter (1.53 Å) and two longer (1.59 Å) P–O bond length. There are three 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 1-coordinate geometry to one Li1+, two Cr2+, and one P5+ atom. In the third O2- site, O2- is bonded to one Li1+, two Cr2+, and one P5+ atom to form a mixture of distorted corner and edge-sharing OLiCr2P tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaV2(PO4)3 by Materials Project

NaV2(PO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.20–2.59 Å. There are two 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. There are a spread of V–O bond distances ranging from 1.91–2.02 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.82–2.01 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 VO6 octahedra. The corner-sharing octahedra tilt angles range from 22–38°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 9–37°. 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 VO6 octahedra. The corner-sharing octahedra tilt angles range from 24–39°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one V4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one V4+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one V4+, 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 in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one V4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one V4+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a linear geometry to one V4+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one V4+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Ni2(PO4)3 by Materials Project

Li3Ni2(PO4)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.42 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 1.98–2.03 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.01 Å. In the fourth 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 1.97–2.68 Å. In the fifth 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 1.99–2.03 Å. In the sixth 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 1.97–2.38 Å. There are four inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ni–O bond distances ranging from 1.94–2.02 Å. In the second Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.98–2.11 Å. In the third Ni3+ site, Ni3+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Ni–O bond distances ranging from 1.95–2.56 Å. In the fourth Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.97–2.11 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 equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–37°. 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 two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–47°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two NiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–48°. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–47°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two NiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–48°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–38°. There is two shorter (1.54 Å) and two longer (1.55 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 Li1+, one Ni3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ni3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Ni3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni3+ and one P5+ atom. In the eighth O2- site, O2- is bonded to two Li1+, one Ni3+, and one P5+ atom to form a mixture of distorted corner and edge-sharing OLi2NiP tetrahedra. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ni3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded to two Li1+, one Ni3+, and one P5+ atom to form a mixture of distorted corner and edge-sharing OLi2NiP tetrahedra. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one Ni3+, and one P5+ atom. 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 to two Li1+, one Ni3+, and one P5+ atom to form a mixture of distorted corner and edge-sharing OLi2NiP tetrahedra. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded to two Li1+, one Ni3+, and one P5+ atom to form a mixture of distorted corner and edge-sharing OLi2NiP tetrahedra. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Ni3+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni3+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Ni3+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni3+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni3+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ni3+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni3+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Ti2(PO4)3 by Materials Project

Li3Ti2(PO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.73 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.11–2.63 Å. Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.94–2.11 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 TiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–48°. There is one shorter (1.54 Å) and three 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 equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–47°. There is two shorter (1.54 Å) and two longer (1.58 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 two Li1+, one Ti3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to 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 distorted T-shaped geometry to one Li1+, one Ti3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one Ti3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Ti3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaMn2FeAg(PO4)3 by Materials Project

NaMn2FeAg(PO4)3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.64 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, an edgeedge with one AgO8 hexagonal bipyramid, an edgeedge with one MnO6 octahedra, and an edgeedge with one FeO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.08–2.31 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, an edgeedge with one AgO8 hexagonal bipyramid, and edges with two equivalent MnO6 octahedra. There are two shorter (2.22 Å) and four longer (2.26 Å) Mn–O bond lengths. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two equivalent AgO8 hexagonal bipyramids, corners with six PO4 tetrahedra, and edges with two equivalent FeO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.21–2.32 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one AgO8 hexagonal bipyramid, and edges with two MnO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.16 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to eight O2- atoms to form distorted AgO8 hexagonal bipyramids that share corners with two equivalent MnO6 octahedra, corners with two equivalent PO4 tetrahedra, edges with two equivalent FeO6 octahedra, edges with three MnO6 octahedra, and edges with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Ag–O bond distances ranging from 2.61–2.91 Å. In the second Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.40–3.05 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 AgO8 hexagonal bipyramid, corners with two equivalent FeO6 octahedra, and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 36–62°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra, corners with four MnO6 octahedra, and an edgeedge with one AgO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 50–66°. There is two shorter (1.53 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 FeO6 octahedra, corners with four MnO6 octahedra, and an edgeedge with one AgO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 37–61°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–58°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Mn2+, one Ag1+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Fe3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Fe3+, one Ag1+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Mn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Mn2+, two Ag1+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Mn2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Fe3+, one Ag1+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Fe3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Mn2+, one Ag1+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+, two Ag1+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Mn2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Cr2(PO4)3 by Materials Project

Li3Cr2(PO4)3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.05–2.80 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 2.03–2.53 Å. In the third Li1+ site, Li1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Li–O bond distances ranging from 2.11–2.75 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 1.96–2.03 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 1.97–2.05 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 CrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–47°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–47°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–48°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, one Cr3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Li1+, one Cr3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Cr3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one Cr3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cr3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cr3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Cr3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr3+, and one P5+ atom.

36 MATERIALS SCIENCE↗