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DOE OSTI2020

Materials Data on Li4Fe(PO4)2 by Materials Project

Li4Fe(PO4)2 is Clathrate-derived structured and crystallizes in the monoclinic P2_1/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 corners with four LiO4 tetrahedra, corners with four PO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.00–2.08 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra, corners with six LiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.07 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent FeO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.09 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra, corners with four LiO4 tetrahedra, and corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.00 Å. Fe2+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four PO4 tetrahedra. There are two shorter (2.02 Å) and two longer (2.03 Å) Fe–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 two equivalent FeO4 tetrahedra and corners with eight LiO4 tetrahedra. There is two shorter (1.55 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 two equivalent FeO4 tetrahedra and corners with eight LiO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and one P5+ atom to form a mixture of distorted corner and edge-sharing OLi3P trigonal pyramids. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe2+, and one P5+ atom. In the third O2- site, O2- is bonded to three Li1+ and one P5+ atom to form a mixture of distorted corner and edge-sharing OLi3P tetrahedra. In the fourth O2- site, O2- is bonded to three Li1+ and one P5+ atom to form a mixture of corner and edge-sharing OLi3P tetrahedra. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe2+, and one P5+ atom. In the seventh O2- site, O2- is bonded to three Li1+ and one P5+ atom to form corner-sharing OLi3P tetrahedra. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Mn3(PO4)4 by Materials Project

Li3Mn3(PO4)4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.47 Å. In the second 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 1.95–2.75 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 2.01–2.27 Å. There are three inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with five PO4 tetrahedra and a cornercorner with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.96–2.07 Å. In the second Mn3+ site, Mn3+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.08 Å. In the third Mn3+ site, Mn3+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one MnO5 square pyramid and corners with five PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.89–2.16 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 MnO5 square pyramid and corners with two MnO5 trigonal bipyramids. 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 a cornercorner with one MnO5 square pyramid and corners with two MnO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MnO5 square pyramids and corners with two MnO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO5 square pyramid and corners with four MnO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Li1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Mn3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, one Mn3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to two Mn3+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni7(PO4)6 by Materials Project

Ni7(PO4)6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ni+2.57+ sites. In the first Ni+2.57+ site, Ni+2.57+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three NiO6 octahedra, corners with four PO4 tetrahedra, an edgeedge with one NiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Ni–O bond distances ranging from 2.01–2.10 Å. In the second Ni+2.57+ site, Ni+2.57+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four equivalent NiO6 octahedra, corners with two equivalent PO4 tetrahedra, an edgeedge with one NiO6 octahedra, and edges with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Ni–O bond distances ranging from 2.05–2.15 Å. In the third Ni+2.57+ site, Ni+2.57+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four equivalent NiO6 octahedra and corners with six PO4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are two shorter (1.99 Å) and four longer (2.09 Å) Ni–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 five NiO6 octahedra and an edgeedge with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–59°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NiO6 octahedra and edges with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There is one shorter (1.51 Å) and three longer (1.57 Å) P–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ni+2.57+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni+2.57+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ni+2.57+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni+2.57+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni+2.57+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni+2.57+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni+2.57+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3V2(PO4)3 by Materials Project

Li3V2(PO4)3 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first 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 2.09–2.19 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.13 Å) and two longer (2.62 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six PO4 tetrahedra and faces with two equivalent VO6 octahedra. There are a spread of Li–O bond distances ranging from 2.21–2.27 Å. In the fourth 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 2.24–2.34 Å. In the fifth 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 2.15–2.44 Å. There are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one LiO6 octahedra. There are a spread of V–O bond distances ranging from 1.97–2.10 Å. In the second V3+ site, V3+ 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 1.97–2.07 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 25–47°. There is two shorter (1.52 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 a cornercorner with one LiO6 octahedra and corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 20–48°. 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 a cornercorner with one LiO6 octahedra and corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 10–48°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra and corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 31–49°. There is two shorter (1.54 Å) and two longer (1.57 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 V3+, and one P5+ atom. In the second O2- site, O2- is bonded in a linear geometry to one V3+ and one P5+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one V3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one V3+, and one P5+ atom. In the eighth O2- site, O2- is bonded to two Li1+, one V3+, and one P5+ atom to form distorted corner-sharing OLi2VP trigonal pyramids. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one V3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Fe2(PO4)3 by Materials Project

Li3Fe2(PO4)3 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first 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 2.10–2.16 Å. In the second 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 2.22–2.34 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six PO4 tetrahedra and faces with two equivalent FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.20–2.28 Å. In the fourth 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 2.12–2.42 Å. In the fifth 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 2.09–2.64 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one LiO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.92–2.14 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.91–2.09 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 LiO6 octahedra and corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 10–49°. 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 two equivalent LiO6 octahedra and corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 31–50°. There is two shorter (1.54 Å) and two 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 a cornercorner with one LiO6 octahedra and corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 19–50°. 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 FeO6 octahedra. The corner-sharing octahedra tilt angles range from 26–47°. There is two shorter (1.53 Å) and two longer (1.57 Å) P–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Fe3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe3+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Fe3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe3+, and one P5+ atom. In the eighth O2- site, O2- is bonded to two Li1+, one Fe3+, and one P5+ atom to form distorted corner-sharing OLi2FeP trigonal pyramids. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Fe3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V3Cu2Ni(PO4)6 by Materials Project

V3NiCu2(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.85 Å) and three longer (1.94 Å) V–O bond length. In the second V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one CuO6 octahedra. There is three shorter (1.92 Å) and three longer (2.00 Å) V–O bond length. In the third V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.90 Å) and three longer (2.01 Å) V–O bond length. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one CuO6 octahedra. There are three shorter (1.99 Å) and three longer (2.09 Å) Ni–O bond lengths. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six PO4 tetrahedra, a faceface with one VO6 octahedra, and a faceface with one NiO6 octahedra. There are three shorter (2.17 Å) and three longer (2.27 Å) Cu–O bond lengths. In the second Cu1+ site, Cu1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.26 Å) and three longer (2.31 Å) Cu–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NiO6 octahedra, a cornercorner with one CuO6 octahedra, and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 27–46°. There are a spread of P–O bond distances ranging from 1.49–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NiO6 octahedra, a cornercorner with one CuO6 octahedra, and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 21–49°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one V+4.67+, one Cu1+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one V+4.67+, one Cu1+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ni2+, one Cu1+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one V+4.67+, one Cu1+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Zn(PO4)2 by Materials Project

Li4Zn(PO4)2 is Clathrate-derived structured and crystallizes in the monoclinic P2_1/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 distorted LiO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with four PO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.00–2.07 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent ZnO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.06 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra, corners with six LiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.05 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four LiO4 tetrahedra, and corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–1.99 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four PO4 tetrahedra. There is one shorter (1.97 Å) and three longer (1.98 Å) Zn–O bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra and corners with eight LiO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra and corners with eight LiO4 tetrahedra. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Zn2+, and one P5+ atom. In the second O2- site, O2- is bonded to three Li1+ and one P5+ atom to form corner-sharing OLi3P tetrahedra. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Zn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded to three Li1+ and one P5+ atom to form a mixture of distorted edge and corner-sharing OLi3P trigonal pyramids. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Zn2+, and one P5+ atom. In the sixth O2- site, O2- is bonded to three Li1+ and one P5+ atom to form a mixture of edge and corner-sharing OLi3P tetrahedra. In the seventh O2- site, O2- is bonded to three Li1+ and one P5+ atom to form a mixture of edge and corner-sharing OLi3P tetrahedra. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Zn2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na6Cu9(PO4)8 by Materials Project

Na6Cu9(PO4)8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.91 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.45 Å. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–3.03 Å. There are six inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with three PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.91–2.44 Å. In the second Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.05 Å. In the third Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.93–2.54 Å. In the fourth Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.95 Å) and two longer (2.02 Å) Cu–O bond length. In the fifth Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.00 Å) and two longer (2.02 Å) Cu–O bond lengths. In the sixth Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.98 Å) and two longer (2.00 Å) Cu–O bond length. 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 CuO5 square pyramid and a cornercorner with one CuO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CuO5 square pyramid and corners with two equivalent CuO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.60 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CuO5 trigonal bipyramid and an edgeedge with one CuO5 square pyramid. 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 CuO5 square pyramid and a cornercorner with one CuO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded to two Na1+, one Cu2+, and one P5+ atom to form distorted corner-sharing ONa2CuP tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one Cu2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Cu2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Cu2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Cu2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Cu2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one Cu2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Cu2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Cu2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Cu2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Cu2+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Cu2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Cu2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Cu2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaMg4(PO4)3 by Materials Project

NaMg4(PO4)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with two equivalent MgO5 square pyramids, corners with two equivalent PO4 tetrahedra, corners with two equivalent MgO5 trigonal bipyramids, and edges with two PO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.52–2.73 Å. There are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five O2- atoms to form distorted MgO5 square pyramids that share a cornercorner with one NaO6 pentagonal pyramid, corners with five PO4 tetrahedra, a cornercorner with one MgO5 trigonal bipyramid, and edges with two equivalent MgO5 square pyramids. There are a spread of Mg–O bond distances ranging from 1.99–2.15 Å. In the second Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 1.98–2.63 Å. In the third Mg2+ site, Mg2+ is bonded to five O2- atoms to form distorted MgO5 trigonal bipyramids that share corners with two equivalent NaO6 pentagonal pyramids, corners with two equivalent MgO5 square pyramids, and corners with five PO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 1.99–2.20 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NaO6 pentagonal pyramids, corners with two equivalent MgO5 square pyramids, and corners with two equivalent MgO5 trigonal bipyramids. There is three shorter (1.55 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 equivalent MgO5 square pyramids, corners with three equivalent MgO5 trigonal bipyramids, and an edgeedge with one NaO6 pentagonal pyramid. 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 four equivalent MgO5 square pyramids and an edgeedge with one NaO6 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Mg2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Mg2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and one P5+ atom. In the fourth O2- site, O2- is bonded to three Mg2+ and one P5+ atom to form edge-sharing OMg3P tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Mg2+, and one P5+ atom. In the seventh O2- site, O2- is bonded to three Mg2+ and one P5+ atom to form edge-sharing OMg3P tetrahedra. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Mg2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Ga(PO4)2 by Materials Project

Na3Ga(PO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.83 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.57 Å. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.38 Å. In the fourth Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with five PO4 tetrahedra, a cornercorner with one GaO5 trigonal bipyramid, and an edgeedge with one GaO5 trigonal bipyramid. There are a spread of Na–O bond distances ranging from 2.29–2.55 Å. In the fifth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.97 Å. In the sixth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.69 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to five O2- atoms to form GaO5 trigonal bipyramids that share corners with five PO4 tetrahedra and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Ga–O bond distances ranging from 1.89–2.02 Å. In the second Ga3+ site, Ga3+ is bonded to five O2- atoms to form GaO5 trigonal bipyramids that share corners with five PO4 tetrahedra and a cornercorner with one NaO5 trigonal bipyramid. There are a spread of Ga–O bond distances ranging from 1.92–2.02 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NaO5 trigonal bipyramids and corners with two equivalent GaO5 trigonal bipyramids. 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 NaO5 trigonal bipyramid and corners with two equivalent GaO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three GaO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NaO5 trigonal bipyramids and corners with three GaO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ga3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one Ga3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Na1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Ga3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ga3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Ga3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ga3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ga3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Ga3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Na1+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ga3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ga3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnFe(PO4)2 by Materials Project

MnFe(PO4)2 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.91 Å) and three longer (2.01 Å) Mn–O bond length. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one FeO6 octahedra. There are three shorter (1.94 Å) and three longer (2.10 Å) Mn–O bond lengths. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.94 Å) and three longer (2.04 Å) Mn–O bond length. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six PO4 tetrahedra, a faceface with one MnO6 octahedra, and a faceface with one FeO6 octahedra. All Fe–O bond lengths are 2.11 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one FeO6 octahedra. There are three shorter (1.93 Å) and three longer (2.13 Å) Fe–O bond lengths. In the third Fe3+ site, Fe3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.18 Å) and three longer (2.19 Å) Fe–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 two FeO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 29–52°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–53°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mn3+, one Fe3+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn3+, one Fe3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mn3+, one Fe3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi5(PO4)6 by Materials Project

Bi5(PO4)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Bi+3.60+ sites. In the first Bi+3.60+ site, Bi+3.60+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.72 Å. In the second Bi+3.60+ site, Bi+3.60+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.86 Å. In the third Bi+3.60+ site, Bi+3.60+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.80 Å. In the fourth Bi+3.60+ site, Bi+3.60+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.17–2.61 Å. In the fifth Bi+3.60+ site, Bi+3.60+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.80 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 BiO6 octahedra. The corner-sharing octahedral tilt angles are 63°. 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 BiO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one BiO6 octahedra. The corner-sharing octahedral tilt angles are 41°. 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 a cornercorner with one BiO6 octahedra. The corner-sharing octahedral tilt angles are 35°. There is three shorter (1.54 Å) and one longer (1.58 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 BiO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one BiO6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Bi+3.60+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Bi+3.60+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi+3.60+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Bi+3.60+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi+3.60+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi+3.60+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi+3.60+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi+3.60+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi+3.60+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Bi+3.60+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi+3.60+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi+3.60+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi+3.60+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Bi+3.60+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi+3.60+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to two Bi+3.60+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Bi+3.60+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Bi+3.60+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Bi+3.60+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi+3.60+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi+3.60+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi+3.60+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd3(PO4)2 by Materials Project

Cd3(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are nine inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.22–2.82 Å. In the second Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.25–2.58 Å. In the third Cd2+ site, Cd2+ is bonded to five O2- atoms to form distorted CdO5 trigonal bipyramids that share corners with five PO4 tetrahedra and an edgeedge with one CdO5 trigonal bipyramid. There are a spread of Cd–O bond distances ranging from 2.25–2.32 Å. In the fourth Cd2+ site, Cd2+ is bonded to five O2- atoms to form distorted CdO5 trigonal bipyramids that share corners with five PO4 tetrahedra and an edgeedge with one CdO5 trigonal bipyramid. There are a spread of Cd–O bond distances ranging from 2.19–2.34 Å. In the fifth Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.25–2.58 Å. In the sixth Cd2+ site, Cd2+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.29–2.71 Å. In the seventh Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.23–2.77 Å. In the eighth Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.26–2.75 Å. In the ninth Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.26–2.69 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 CdO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CdO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CdO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. In the fourth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CdO5 trigonal bipyramids. All P–O bond lengths are 1.56 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CdO5 trigonal bipyramid. There is two shorter (1.55 Å) and two longer (1.57 Å) P–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Cd2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Cd2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Cd2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Cd2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Cd2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Cd2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Cd2+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Cd2+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to two Cd2+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cd2+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to three Cd2+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Cr(PO4)2 by Materials Project

Li2Cr(PO4)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four 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 1.97–2.39 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent CrO6 octahedra. There are a spread of Li–O bond distances ranging from 1.97–2.68 Å. In the third 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 1.99–2.63 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.78 Å. There are two inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ 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 1.95–2.08 Å. In the second Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent LiO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.94–2.04 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 LiO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 47–61°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 46–62°. 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 two equivalent LiO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 42–59°. There are a spread of P–O bond distances ranging from 1.52–1.58 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 and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 48–61°. There is one shorter (1.54 Å) and three longer (1.56 Å) P–O bond length. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+, one Cr4+, and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+, one Cr4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Cr4+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr4+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr4+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cr4+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cr4+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Cr4+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr4+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Fe(PO4)2 by Materials Project

Li2Fe(PO4)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Li sites. In the first Li site, Li is bonded to five O atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one FeO6 octahedra, corners with five PO4 tetrahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 70°. There are a spread of Li–O bond distances ranging from 2.00–2.30 Å. In the second Li site, Li is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 2.02–2.33 Å. In the third Li site, Li is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 1.98–2.48 Å. In the fourth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.00–2.58 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 PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.11 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 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 Fe–O bond distances ranging from 1.98–2.14 Å. There are four inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 44–51°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 46–51°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra and corners with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 46–48°. All P–O bond lengths are 1.55 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two Li, one Fe, and one P atom. In the second O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the third O site, O is bonded in a trigonal planar geometry to two Li and one P atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one Fe and one P atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one Li, one Fe, and one P atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the seventh O site, O is bonded in a trigonal planar geometry to two Li and one P atom. In the eighth O site, O is bonded in a distorted T-shaped geometry to two Li and one P atom. In the ninth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the tenth O site, O is bonded in a 3-coordinate geometry to two Li and one P atom. In the eleventh O site, O is bonded in a 4-coordinate geometry to two Li, one Fe, and one P atom. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the thirteenth O site, O is bonded in a 4-coordinate geometry to two Li, one Fe, and one P atom. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the fifteenth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the sixteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one Fe, and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiFe2(PO4)3 by Materials Project

LiFe2(PO4)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li is bonded to six O atoms to form LiO6 octahedra that share corners with six PO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.09–2.28 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.18 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent PO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are two shorter (1.94 Å) and four longer (2.13 Å) Fe–O bond lengths. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent PO4 tetrahedra and edges with two equivalent LiO6 octahedra. There is two shorter (1.95 Å) and four longer (2.04 Å) Fe–O bond length. 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 three equivalent LiO6 octahedra and corners with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–57°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There is two shorter (1.53 Å) and two longer (1.58 Å) P–O bond length. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–57°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. There are nine inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Li and one P atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Li and one P atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one P atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to two Fe and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlNi4(PO4)3 by Materials Project

Ni4Tl(PO4)3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are three inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to five O2- atoms to form NiO5 square pyramids that share corners with five PO4 tetrahedra, a cornercorner with one NiO5 trigonal bipyramid, an edgeedge with one NiO6 octahedra, and edges with two equivalent NiO5 square pyramids. There are a spread of Ni–O bond distances ranging from 2.03–2.13 Å. In the second Ni2+ site, Ni2+ is bonded to five O2- atoms to form distorted NiO5 trigonal bipyramids that share a cornercorner with one NiO6 octahedra, corners with two equivalent NiO5 square pyramids, and corners with five PO4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Ni–O bond distances ranging from 1.95–2.15 Å. In the third Ni2+ site, Ni2+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with four PO4 tetrahedra, a cornercorner with one NiO5 trigonal bipyramid, edges with two equivalent NiO5 square pyramids, and an edgeedge with one PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 2.06–2.61 Å. Tl1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.79–2.92 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NiO6 octahedra, corners with two equivalent NiO5 square pyramids, corners with two equivalent NiO5 trigonal bipyramids, and an edgeedge with one NiO6 octahedra. The corner-sharing octahedral tilt angles are 66°. 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 a cornercorner with one NiO6 octahedra, corners with four equivalent NiO5 square pyramids, and corners with two equivalent NiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 55°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NiO6 octahedra, corners with four equivalent NiO5 square pyramids, and a cornercorner with one NiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 43°. There are a spread of P–O bond distances ranging from 1.54–1.61 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Ni2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ni2+, one Tl1+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ni2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ni2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni2+, one Tl1+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Ni2+, one Tl1+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a tetrahedral geometry to three Ni2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ni2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCu5(PO4)2 by Materials Project

LiCu5(PO4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four CuO4 tetrahedra, corners with four PO4 tetrahedra, and corners with two equivalent CuO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.97–2.06 Å. There are five inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four O2- atoms to form CuO4 trigonal pyramids that share corners with two equivalent LiO4 tetrahedra, corners with four PO4 tetrahedra, and corners with six CuO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 2.02–2.50 Å. In the second Cu1+ site, Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent CuO4 tetrahedra, corners with four PO4 tetrahedra, and corners with two equivalent CuO4 trigonal pyramids. There are a spread of Cu–O bond distances ranging from 2.07–2.22 Å. In the third Cu1+ site, Cu1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–2.56 Å. In the fourth Cu1+ site, Cu1+ is bonded to four O2- atoms to form distorted CuO4 tetrahedra that share corners with four CuO4 tetrahedra, corners with four PO4 tetrahedra, and corners with two equivalent CuO4 trigonal pyramids. There are a spread of Cu–O bond distances ranging from 2.06–2.19 Å. In the fifth Cu1+ site, Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent CuO4 tetrahedra, corners with four PO4 tetrahedra, and corners with two equivalent CuO4 trigonal pyramids. There are a spread of Cu–O bond distances ranging from 2.08–2.20 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with six CuO4 tetrahedra, and corners with two equivalent CuO4 trigonal pyramids. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with six CuO4 tetrahedra, and corners with two equivalent CuO4 trigonal pyramids. There is two shorter (1.55 Å) and two longer (1.58 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cu1+, and one P5+ atom. In the second O2- site, O2- is bonded to three Cu1+ and one P5+ atom to form distorted corner-sharing OCu3P tetrahedra. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Cu1+, and one P5+ atom. In the fourth O2- site, O2- is bonded to one Li1+, two Cu1+, and one P5+ atom to form distorted corner-sharing OLiCu2P tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, two Cu1+, and one P5+ atom to form distorted corner-sharing OLiCu2P tetrahedra. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Cu1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Cu1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Cu1+ and one P5+ atom.

36 MATERIALS SCIENCE↗