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DOE OSTI2020

Materials Data on Li4Fe3Cu(PO4)4 by Materials Project

Li4Fe3Cu(PO4)4 is Hausmannite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four FeO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one FeO6 octahedra, edges with two equivalent LiO6 octahedra, an edgeedge with one CuO6 pentagonal pyramid, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–70°. There are a spread of Li–O bond distances ranging from 2.10–2.24 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent CuO6 pentagonal pyramids, corners with two PO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with two FeO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–68°. There are a spread of Li–O bond distances ranging from 2.11–2.22 Å. There are three inequivalent Fe+2.33+ sites. In the first Fe+2.33+ site, Fe+2.33+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent FeO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–70°. There are a spread of Fe–O bond distances ranging from 2.09–2.28 Å. In the second Fe+2.33+ site, Fe+2.33+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent CuO6 pentagonal pyramids, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–68°. There are a spread of Fe–O bond distances ranging from 2.09–2.25 Å. In the third Fe+2.33+ site, Fe+2.33+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent FeO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–68°. There are a spread of Fe–O bond distances ranging from 2.10–2.28 Å. Cu1+ is bonded to six O2- atoms to form distorted CuO6 pentagonal pyramids that share corners with four equivalent LiO6 octahedra, corners with four equivalent FeO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–72°. There are a spread of Cu–O bond distances ranging from 2.01–2.40 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 LiO6 octahedra, corners with two FeO6 octahedra, corners with two equivalent CuO6 pentagonal pyramids, an edgeedge with one FeO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. 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, corners with four FeO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of P–O bond distances ranging from 1.54–1.57 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, corners with three FeO6 octahedra, a cornercorner with one CuO6 pentagonal pyramid, edges with two equivalent LiO6 octahedra, and an edgeedge with one CuO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 51–58°. All P–O bond lengths are 1.56 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, corners with three FeO6 octahedra, a cornercorner with one CuO6 pentagonal pyramid, an edgeedge with one FeO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There is one shorter (1.53 Å) and three 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 equivalent Li1+, one Fe+2.33+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe+2.33+, one Cu1+, and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Fe+2.33+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cu1+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.33+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Fe+2.33+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Fe+2.33+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe+2.33+, one Cu1+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Fe+2.33+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Fe+2.33+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.33+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Cu1+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Mn2Co2(PO4)4 by Materials Project

Li5Mn2Co2(PO4)4 is Hausmannite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with four MnO6 octahedra, corners with two PO4 tetrahedra, corners with four LiO4 trigonal pyramids, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–70°. There are a spread of Li–O bond distances ranging from 2.08–2.52 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share a cornercorner with one MnO6 octahedra, corners with three LiO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 28–76°. There are a spread of Li–O bond distances ranging from 1.91–2.09 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two PO4 tetrahedra, corners with two LiO4 trigonal pyramids, edges with two equivalent LiO6 octahedra, edges with two MnO6 octahedra, and edges with two PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.03–2.51 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two PO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with two MnO6 octahedra, and edges with two PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.13–2.33 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share a cornercorner with one MnO6 octahedra, corners with three LiO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 25–76°. There are a spread of Li–O bond distances ranging from 1.91–2.05 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four PO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two LiO6 octahedra, an edgeedge with one PO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 60–66°. There are a spread of Mn–O bond distances ranging from 2.14–2.40 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four PO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two LiO6 octahedra, an edgeedge with one PO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 53–70°. There are a spread of Mn–O bond distances ranging from 2.15–2.39 Å. There are two inequivalent Co+1.50+ sites. In the first Co+1.50+ site, Co+1.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 2.10–2.48 Å. In the second Co+1.50+ site, Co+1.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 2.11–2.45 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, corners with three MnO6 octahedra, corners with three LiO4 trigonal pyramids, and an edgeedge with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two LiO6 octahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one MnO6 octahedra, and edges with two LiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two LiO6 octahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one MnO6 octahedra, and edges with two LiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–59°. 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 a cornercorner with one LiO6 octahedra, corners with three MnO6 octahedra, corners with three LiO4 trigonal pyramids, and an edgeedge with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Co+1.50+, and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Mn2+, one Co+1.50+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, one Co+1.50+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, one Mn2+, one Co+1.50+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn2+, one Co+1.50+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Co+1.50+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Co+1.50+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn2+, one Co+1.50+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, one Mn2+, one Co+1.50+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, one Co+1.50+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Li1+, one Mn2+, one Co+1.50+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one Co+1.50+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4FeCu3(PO4)4 by Materials Project

Li4FeCu3(PO4)4 is Hausmannite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four CuO6 pentagonal pyramids, corners with two PO4 tetrahedra, an edgeedge with one FeO6 octahedra, an edgeedge with one CuO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.08–2.33 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent CuO6 octahedra, corners with two PO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with two CuO6 pentagonal pyramids, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–71°. There are a spread of Li–O bond distances ranging from 2.08–2.24 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent CuO6 pentagonal pyramids, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–68°. There are a spread of Fe–O bond distances ranging from 1.98–2.12 Å. There are three inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent CuO6 pentagonal pyramids, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–71°. There are a spread of Cu–O bond distances ranging from 2.06–2.33 Å. In the second Cu+1.67+ site, Cu+1.67+ is bonded to six O2- atoms to form distorted CuO6 pentagonal pyramids that share corners with four equivalent LiO6 octahedra, corners with four equivalent FeO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–75°. There are a spread of Cu–O bond distances ranging from 2.00–2.45 Å. In the third Cu+1.67+ site, Cu+1.67+ is bonded to six O2- atoms to form distorted CuO6 pentagonal pyramids that share corners with four equivalent LiO6 octahedra, corners with four equivalent CuO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–70°. There are a spread of Cu–O bond distances ranging from 2.04–2.37 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 FeO6 octahedra, corners with two equivalent LiO6 octahedra, corners with two equivalent CuO6 octahedra, a cornercorner with one CuO6 pentagonal pyramid, edges with two equivalent LiO6 octahedra, and an edgeedge with one CuO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three CuO6 pentagonal pyramids, an edgeedge with one FeO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–60°. 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 CuO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three CuO6 pentagonal pyramids, an edgeedge with one CuO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CuO6 octahedra, corners with two equivalent LiO6 octahedra, corners with two equivalent FeO6 octahedra, a cornercorner with one CuO6 pentagonal pyramid, edges with two equivalent LiO6 octahedra, and an edgeedge with one CuO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Fe3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cu+1.67+, and one P5+ atom. In the third O2- site, O2- is bonded to two equivalent Li1+, one Cu+1.67+, and one P5+ atom to form distorted corner-sharing OLi2CuP tetrahedra. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Cu+1.67+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, one Cu+1.67+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Cu+1.67+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Cu+1.67+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cu+1.67+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Fe3+, and one P5+ atom. In the tenth O2- site, O2- is bonded to two equivalent Li1+, one Cu+1.67+, and one P5+ atom to form distorted corner-sharing OLi2CuP trigonal pyramids. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, one Cu+1.67+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Cu+1.67+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4TiCu3(PO4)4 by Materials Project

Li4TiCu3(PO4)4 is Hausmannite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with two equivalent CuO6 pentagonal pyramids, corners with two PO4 tetrahedra, an edgeedge with one TiO6 octahedra, an edgeedge with one CuO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–66°. There are a spread of Li–O bond distances ranging from 2.04–2.51 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent CuO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one CuO6 octahedra, edges with two equivalent LiO6 octahedra, an edgeedge with one CuO6 pentagonal pyramid, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–67°. There are a spread of Li–O bond distances ranging from 2.00–2.43 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent CuO6 pentagonal pyramids, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–67°. There are a spread of Ti–O bond distances ranging from 1.94–2.13 Å. There are three inequivalent Cu+1.33+ sites. In the first Cu+1.33+ site, Cu+1.33+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent CuO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–66°. There are a spread of Cu–O bond distances ranging from 2.14–2.36 Å. In the second Cu+1.33+ site, Cu+1.33+ is bonded to six O2- atoms to form distorted CuO6 pentagonal pyramids that share corners with four equivalent LiO6 octahedra, corners with four equivalent TiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–77°. There are a spread of Cu–O bond distances ranging from 2.07–2.48 Å. In the third Cu+1.33+ site, Cu+1.33+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent CuO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–66°. There are a spread of Cu–O bond distances ranging from 2.08–2.44 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 TiO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three CuO6 octahedra, an edgeedge with one CuO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–64°. There are a spread of P–O bond distances ranging from 1.54–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one CuO6 octahedra, corners with two equivalent LiO6 octahedra, corners with two equivalent CuO6 pentagonal pyramids, an edgeedge with one TiO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–62°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with three CuO6 octahedra, a cornercorner with one CuO6 pentagonal pyramid, an edgeedge with one CuO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CuO6 octahedra, corners with two equivalent LiO6 octahedra, corners with two equivalent TiO6 octahedra, a cornercorner with one CuO6 pentagonal pyramid, edges with two equivalent LiO6 octahedra, and an edgeedge with one CuO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Ti4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Cu+1.33+, and one P5+ atom. In the third O2- site, O2- is bonded to two equivalent Li1+, one Cu+1.33+, and one P5+ atom to form a mixture of distorted edge and corner-sharing OLi2CuP tetrahedra. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Cu+1.33+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one Cu+1.33+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Cu+1.33+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Cu+1.33+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cu+1.33+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Ti4+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Cu+1.33+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ti4+, one Cu+1.33+, and one P5+ atom. In the twelfth O2- site, O2- is bonded to two equivalent Li1+, one Cu+1.33+, and one P5+ atom to form a mixture of distorted edge and corner-sharing OLi2CuP tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Cr3Cu(PO4)4 by Materials Project

Li4Cr3Cu(PO4)4 is Hausmannite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four CrO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one CrO6 octahedra, edges with two equivalent LiO6 octahedra, an edgeedge with one CuO6 pentagonal pyramid, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–73°. There are a spread of Li–O bond distances ranging from 2.14–2.29 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with two equivalent CuO6 pentagonal pyramids, corners with two PO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with two CrO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–71°. There are a spread of Li–O bond distances ranging from 2.15–2.26 Å. There are three inequivalent Cr+2.33+ sites. In the first Cr+2.33+ site, Cr+2.33+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent CrO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–73°. There are a spread of Cr–O bond distances ranging from 2.06–2.34 Å. In the second Cr+2.33+ site, Cr+2.33+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent CuO6 pentagonal pyramids, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–68°. There are a spread of Cr–O bond distances ranging from 2.04–2.25 Å. In the third Cr+2.33+ site, Cr+2.33+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent CrO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–71°. There are a spread of Cr–O bond distances ranging from 2.07–2.35 Å. Cu1+ is bonded to six O2- atoms to form distorted CuO6 pentagonal pyramids that share corners with four equivalent LiO6 octahedra, corners with four equivalent CrO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–74°. There are a spread of Cu–O bond distances ranging from 2.04–2.39 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 LiO6 octahedra, corners with two CrO6 octahedra, corners with two equivalent CuO6 pentagonal pyramids, an edgeedge with one CrO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. 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 LiO6 octahedra, corners with four CrO6 octahedra, an edgeedge with one CrO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There is one shorter (1.55 Å) and three longer (1.56 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 LiO6 octahedra, corners with three CrO6 octahedra, a cornercorner with one CuO6 pentagonal pyramid, edges with two equivalent LiO6 octahedra, and an edgeedge with one CuO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 48–56°. There is one shorter (1.54 Å) and three longer (1.57 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with three CrO6 octahedra, a cornercorner with one CuO6 pentagonal pyramid, an edgeedge with one CrO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. 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 rectangular see-saw-like geometry to two equivalent Li1+, one Cr+2.33+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr+2.33+, one Cu1+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Cr+2.33+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cu1+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+2.33+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Cr+2.33+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Cr+2.33+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr+2.33+, one Cu1+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Cr+2.33+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Cr+2.33+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+2.33+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Cu1+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Bi(PO4)2 by Materials Project

Li3Bi(PO4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one BiO12 cuboctahedra, a cornercorner with one BiO6 octahedra, corners with two LiO4 tetrahedra, and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Li–O bond distances ranging from 1.91–2.09 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one BiO12 cuboctahedra, a cornercorner with one BiO6 octahedra, corners with two LiO4 tetrahedra, and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Li–O bond distances ranging from 1.91–2.09 Å. In the third Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.57 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one BiO12 cuboctahedra, a cornercorner with one BiO6 octahedra, corners with two LiO4 tetrahedra, and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Li–O bond distances ranging from 1.91–2.09 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one BiO12 cuboctahedra, a cornercorner with one BiO6 octahedra, corners with two LiO4 tetrahedra, and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Li–O bond distances ranging from 1.91–2.08 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one BiO12 cuboctahedra, a cornercorner with one BiO6 octahedra, corners with two LiO4 tetrahedra, and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Li–O bond distances ranging from 1.91–2.08 Å. In the seventh Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to six O2- atoms. There are three shorter (1.96 Å) and three longer (2.57 Å) Li–O bond lengths. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one BiO12 cuboctahedra, a cornercorner with one BiO6 octahedra, corners with two LiO4 tetrahedra, and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Li–O bond distances ranging from 1.91–2.09 Å. In the ninth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.31 Å) and two longer (2.32 Å) Li–O bond lengths. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to twelve O2- atoms to form BiO12 cuboctahedra that share corners with six BiO6 octahedra, corners with six LiO4 tetrahedra, and edges with six PO4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Bi–O bond distances ranging from 2.62–2.84 Å. In the second Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with three equivalent BiO12 cuboctahedra, corners with three LiO4 tetrahedra, and corners with six PO4 tetrahedra. There are three shorter (2.34 Å) and three longer (2.44 Å) Bi–O bond lengths. In the third Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with three equivalent BiO12 cuboctahedra, corners with three LiO4 tetrahedra, and corners with six PO4 tetrahedra. There are three shorter (2.34 Å) and three longer (2.44 Å) Bi–O bond lengths. 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 BiO6 octahedra, corners with four LiO4 tetrahedra, and an edgeedge with one BiO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 55–61°. There is three shorter (1.55 Å) and one longer (1.58 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 BiO6 octahedra, corners with four LiO4 tetrahedra, and an edgeedge with one BiO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 56–61°. There is three shorter (1.55 Å) and one longer (1.58 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 BiO6 octahedra, corners with four LiO4 tetrahedra, and an edgeedge with one BiO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 55–61°. There is three shorter (1.55 Å) and one longer (1.58 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two BiO6 octahedra, corners with four LiO4 tetrahedra, and an edgeedge with one BiO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 56–61°. There is three shorter (1.55 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 corners with two BiO6 octahedra, corners with four LiO4 tetrahedra, and an edgeedge with one BiO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 56–61°. There is three shorter (1.55 Å) and one longer (1.58 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two BiO6 octahedra, corners with four LiO4 tetrahedra, and an edgeedge with one BiO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 56–61°. There is three shorter (1.55 Å) and one longer (1.58 Å) P–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one Bi3+, 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 2-coordinate geometry to two Li1+, one Bi3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one Bi3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one Bi3+, and one P5+ atom. In the sixth O2- site, O2- is bonded to three Li1+ and one P5+ atom to form corner-sharing OLi3P tetrahedra. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one Bi3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one Bi3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one Bi3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded to three Li1+ and one P5+ atom to form corner-sharing OLi3P tetrahedra. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded to three Li1+ and one P5+ atom to form corner-sharing OLi3P tetrahedra. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one Bi3+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one Bi3+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one Bi3+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one Bi3+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded to three Li1+ and one P5+ atom to form corner-sharing OLi3P tetrahedra. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one Bi3+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded to three Li1+ and one P5+ atom to form corner-sharing OLi3P tetrahedra. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Ti2(PO4)3 by Materials Project

Li3Ti2(PO4)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six 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 2.00–2.56 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two TiO6 octahedra, a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 63–67°. There are a spread of Li–O bond distances ranging from 1.97–2.18 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two TiO6 octahedra, a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 64–67°. There are a spread of Li–O bond distances ranging from 1.98–2.16 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two TiO6 octahedra, corners with two LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 64–66°. There are a spread of Li–O bond distances ranging from 1.97–2.22 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two TiO6 octahedra, corners with two LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 65–68°. There are a spread of Li–O bond distances ranging from 1.97–2.17 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two TiO6 octahedra, corners with two LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one TiO6 octahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Li–O bond distances ranging from 1.97–2.19 Å. There are four inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.97–2.13 Å. In the second Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two LiO4 tetrahedra, corners with six PO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 2.03–2.13 Å. In the third Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three LiO4 tetrahedra, corners with six PO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 2.03–2.12 Å. In the fourth Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.95–2.13 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 four TiO6 octahedra and corners with four LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–49°. 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 four TiO6 octahedra and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–51°. 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 four TiO6 octahedra and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–50°. 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 four TiO6 octahedra and corners with four LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–50°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–48°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–48°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Ti3+, and one P5+ atom to form distorted corner-sharing OLi2TiP tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti3+, and one P5+ atom. In the sixth O2- site, O2- is bonded to two Li1+, one Ti3+, and one P5+ atom to form distorted corner-sharing OLi2TiP tetrahedra. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Ti3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Ti3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti3+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti3+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti3+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti3+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti3+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Ti3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti3+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti3+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded to two Li1+, one Ti3+, and one P5+ atom to form distorted corner-sharing OLi2TiP tetrahedra. In the twenty-fourth O2- site, O2- is bonded to two Li1+, one Ti3+, and one P5+ atom to form distorted corner-sharing OLi2TiP tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti12Mn5(PO4)18 by Materials Project

Ti12Mn5(PO4)18 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.89–2.08 Å. In the second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.09 Å. In the third Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.90–2.10 Å. In the fourth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.93 Å) and three longer (2.00 Å) Ti–O bond length. In the fifth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.90–2.09 Å. In the sixth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.90–2.09 Å. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a 6-coordinate geometry to six O atoms. There are two shorter (2.25 Å) and four longer (2.26 Å) Mn–O bond lengths. In the second Mn site, Mn is bonded in a 6-coordinate geometry to six O atoms. There are two shorter (2.25 Å) and four longer (2.26 Å) Mn–O bond lengths. In the third Mn site, Mn is bonded in a 6-coordinate geometry to six O atoms. All Mn–O bond lengths are 2.27 Å. There are nine inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–46°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–47°. 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 four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–47°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–46°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–47°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–47°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–46°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. In the eighth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–47°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the ninth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–47°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are thirty-six inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the tenth O site, O is bonded in a 3-coordinate geometry to one Ti, one Mn, and one P atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to one Ti, one Mn, and one P atom. In the twelfth O site, O is bonded in a 3-coordinate geometry to one Ti, one Mn, and one P atom. In the thirteenth O site, O is bonded in a 3-coordinate geometry to one Ti, one Mn, and one P atom. In the fourteenth O site, O is bonded in a 3-coordinate geometry to one Ti, one Mn, and one P atom. In the fifteenth O site, O is bonded in a 3-coordinate geometry to one Ti, one Mn, and one P atom. In the sixteenth O site, O is bonded in a 3-coordinate geometry to one Ti, one Mn, and one P atom. In the seventeenth O site, O is bonded in a 3-coordinate geometry to one Ti, one Mn, and one P atom. In the eighteenth O site, O is bonded in a 3-coordinate geometry to one Ti, one Mn, and one P atom. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the twentieth O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the twenty-first O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the twenty-second O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the twenty-third O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the twenty-fourth O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the twenty-fifth O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the twenty-sixth O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the twenty-seventh O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the twenty-eighth O site, O is bonded in a 3-coordinate geometry to one Ti, one Mn, and one P atom. In the twenty-ninth O site, O is bonded in a 3-coordinate geometry to one Ti, one Mn, and one P atom. In the thirtieth O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the thirty-first O site, O is bonded in a 3-coordinate geometry to one Ti, one Mn, and one P atom. In the thirty-second O site, O is bonded in a 3-coordinate geometry to one Ti, one Mn, and one P atom. In the thirty-third O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the thirty-fourth O site, O is bonded in a 3-coordinate geometry to one Ti, one Mn, and one P atom. In the thirty-fifth O site, O is bonded in a 3-coordinate geometry to one Ti, one Mn, and one P atom. In the thirty-sixth O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaTi6(PO4)9 by Materials Project

LaTi6(PO4)9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. La3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.49–2.53 Å. There are six 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 1.92–2.03 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 1.88–2.06 Å. In the third 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 1.90–2.05 Å. In the fourth 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 1.84–2.10 Å. In the fifth 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 1.92–1.99 Å. In the sixth 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 1.83–2.10 Å. There are nine inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–35°. There are a spread of P–O bond distances ranging from 1.52–1.57 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 29–42°. 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 TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–44°. 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 four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 28–42°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the fifth 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 23–36°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the sixth 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 29–42°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the seventh 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 24–44°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the eighth 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 28–42°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the ninth 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 27–34°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted 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 distorted bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to 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 bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Ti4+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Ti4+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Ti4+, and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Ti4+, and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Ti4+, and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Ti4+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Cu(PO4)2 by Materials Project

Li4Cu(PO4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one CuO4 tetrahedra, corners with four PO4 tetrahedra, and corners with five LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.08 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra and corners with six LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.06 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent CuO4 tetrahedra, corners with four LiO4 tetrahedra, and corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.02 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent CuO4 tetrahedra, corners with four LiO4 tetrahedra, and corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.90–2.06 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra and corners with six LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.03 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CuO4 tetrahedra, corners with four PO4 tetrahedra, and corners with five LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.16 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one CuO4 tetrahedra, corners with four PO4 tetrahedra, and corners with five LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.89–2.04 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one CuO4 tetrahedra, corners with four PO4 tetrahedra, and corners with seven LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.00–2.12 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four O2- atoms to form CuO4 tetrahedra that share a cornercorner with one CuO4 tetrahedra, corners with four PO4 tetrahedra, and corners with five LiO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.92–2.13 Å. In the second Cu2+ site, Cu2+ is bonded to four O2- atoms to form CuO4 tetrahedra that share a cornercorner with one CuO4 tetrahedra, corners with four PO4 tetrahedra, and corners with five LiO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.90–2.13 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CuO4 tetrahedra and corners with nine LiO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CuO4 tetrahedra and corners with seven LiO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CuO4 tetrahedra and corners with nine LiO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CuO4 tetrahedra and corners with seven LiO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Cu2+, and one P5+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded to two Li1+, one Cu2+, and one P5+ atom to form distorted corner-sharing OLi2CuP tetrahedra. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu2+, and one P5+ atom. In the sixth O2- site, O2- is bonded to two Li1+, one Cu2+, and one P5+ atom to form distorted corner-sharing OLi2CuP tetrahedra. In the seventh O2- site, O2- is bonded to three Li1+ and one P5+ atom to form distorted corner-sharing OLi3P tetrahedra. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded to one Li1+, two Cu2+, and one P5+ atom to form corner-sharing OLiCu2P tetrahedra. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cu2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded to three Li1+ and one P5+ atom to form corner-sharing OLi3P tetrahedra. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded to three Li1+ and one P5+ atom to form distorted corner-sharing OLi3P tetrahedra. In the fifteenth O2- site, O2- is bonded to three Li1+ and one P5+ atom to form distorted corner-sharing OLi3P tetrahedra. In the sixteenth O2- site, O2- is bonded to three Li1+ and one P5+ atom to form distorted corner-sharing OLi3P tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3V3(PO4)4 by Materials Project

Li3V3(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 to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one VO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one VO6 octahedra, an edgeedge with one PO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 59°. There are a spread of Li–O bond distances ranging from 1.89–2.24 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one VO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one VO6 octahedra, an edgeedge with one PO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 59°. There are a spread of Li–O bond distances ranging from 1.89–2.21 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one VO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one VO6 octahedra, an edgeedge with one PO4 tetrahedra, and an edgeedge with one VO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 58°. There are a spread of Li–O bond distances ranging from 1.97–2.14 Å. There are three inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to five O2- atoms to form VO5 trigonal bipyramids that share a cornercorner with one VO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one VO6 octahedra, an edgeedge with one PO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 57°. There are a spread of V–O bond distances ranging from 1.93–2.10 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra, corners with two LiO5 trigonal bipyramids, an edgeedge with one LiO5 trigonal bipyramid, and an edgeedge with one VO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.97–2.22 Å. In the third V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, a cornercorner with one VO5 trigonal bipyramid, and edges with two LiO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.98–2.30 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 three VO6 octahedra, corners with three LiO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 37–52°. There are a spread of P–O bond distances ranging from 1.50–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, corners with two equivalent VO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 31–52°. 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 corners with three VO6 octahedra, a cornercorner with one VO5 trigonal bipyramid, corners with two LiO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 29–49°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra, corners with three LiO5 trigonal bipyramids, and an edgeedge with one VO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 36–52°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two V3+ and one P5+ atom. In the second O2- site, O2- is bonded in a T-shaped geometry to one Li1+, one V3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two V3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two 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 3-coordinate geometry to one Li1+, one V3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiFe4(PO4)4 by Materials Project

LiFe4(PO4)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four FeO6 octahedra, corners with two PO4 tetrahedra, edges with two FeO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–68°. There are a spread of Li–O bond distances ranging from 2.06–2.30 Å. There are four inequivalent Fe+2.75+ sites. In the first Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–68°. There are a spread of Fe–O bond distances ranging from 1.91–2.16 Å. In the second Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four equivalent FeO6 octahedra, corners with four PO4 tetrahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–51°. There are a spread of Fe–O bond distances ranging from 1.92–2.21 Å. In the third Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four equivalent FeO6 octahedra, corners with four PO4 tetrahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Fe–O bond distances ranging from 2.04–2.35 Å. In the fourth Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–62°. There are a spread of Fe–O bond distances ranging from 1.93–2.13 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, corners with four FeO6 octahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 43–59°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 40–57°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 37–58°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with four FeO6 octahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. 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 3-coordinate geometry to one Li1+, one Fe+2.75+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe+2.75+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.75+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.75+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.75+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.75+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.75+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.75+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe+2.75+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.75+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.75+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.75+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.75+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.75+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.75+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe+2.75+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3Mg3(PO4)4 by Materials Project

Ca3Mg3(PO4)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are five inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.87 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with two MgO6 octahedra, corners with four PO4 tetrahedra, a cornercorner with one MgO5 trigonal bipyramid, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–64°. There are a spread of Ca–O bond distances ranging from 2.24–2.46 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.76 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.88 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.81 Å. There are five inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one CaO6 octahedra, corners with four PO4 tetrahedra, a cornercorner with one MgO5 trigonal bipyramid, an edgeedge with one PO4 tetrahedra, and an edgeedge with one MgO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 62°. There are a spread of Mg–O bond distances ranging from 2.02–2.27 Å. In the second Mg2+ site, Mg2+ is bonded to five O2- atoms to form distorted MgO5 trigonal bipyramids that share a cornercorner with one CaO6 octahedra, corners with five PO4 tetrahedra, and a cornercorner with one MgO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 74°. There are a spread of Mg–O bond distances ranging from 1.99–2.12 Å. In the third Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share a cornercorner with one MgO6 octahedra, corners with five PO4 tetrahedra, a cornercorner with one MgO5 trigonal bipyramid, and an edgeedge with one MgO6 octahedra. The corner-sharing octahedral tilt angles are 70°. There are a spread of Mg–O bond distances ranging from 2.05–2.13 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share a cornercorner with one CaO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Mg–O bond distances ranging from 2.04–2.28 Å. In the fifth Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (1.98 Å) and two longer (2.06 Å) Mg–O bond lengths. 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 CaO6 octahedra, a cornercorner with one MgO6 octahedra, and corners with three MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 49–53°. 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 corners with two MgO6 octahedra and corners with two MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CaO6 octahedra, corners with two MgO5 trigonal bipyramids, and an edgeedge with one MgO6 octahedra. The corner-sharing octahedral tilt angles are 48°. 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 MgO6 octahedra and an edgeedge with one CaO6 octahedra. The corner-sharing octahedra tilt angles range from 44–67°. 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 a cornercorner with one MgO6 octahedra, corners with two equivalent CaO6 octahedra, and corners with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 35–64°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MgO6 octahedra, a cornercorner with one MgO5 trigonal bipyramid, and an edgeedge with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 46–59°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Mg2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, two Mg2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Mg2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Mg2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Mg2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+, one Mg2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Ca2+, one Mg2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Mg2+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Mg2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Mg2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted T-shaped geometry to two Ca2+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+, one Mg2+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Mg2+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Mg2+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Mg2+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Mg2+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Mg2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo(PO4)2 by Materials Project

MoO2(PO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.69–2.22 Å. In the second Mo6+ site, Mo6+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.69–2.30 Å. In the third Mo6+ site, Mo6+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.70–2.23 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 MoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–36°. There are a spread of P–O bond distances ranging from 1.46–1.65 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–45°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–45°. There are a spread of P–O bond distances ranging from 1.49–1.60 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–37°. There are a spread of P–O bond distances ranging from 1.46–1.65 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–41°. There are a spread of P–O bond distances ranging from 1.49–1.60 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–36°. There are a spread of P–O bond distances ranging from 1.46–1.64 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a linear geometry to one Mo6+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ 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 single-bond geometry to one Mo6+ atom. In the twenty-third O2- site, O2- is bonded in a distorted linear geometry to one Mo6+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Ca18Fe(PO4)14 by Materials Project

Na3Ca18Fe(PO4)14 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded in a distorted trigonal planar geometry to three O atoms. There are a spread of Na–O bond distances ranging from 2.45–2.47 Å. In the second Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.45–2.78 Å. In the third Na site, Na is bonded in a distorted trigonal planar geometry to three O atoms. There are a spread of Na–O bond distances ranging from 2.37–2.46 Å. There are eighteen inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.77 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.86 Å. In the third Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.77 Å. In the fourth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.71 Å. In the fifth Ca site, Ca is bonded in a 9-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.71 Å. In the sixth Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.55 Å. In the seventh Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.54 Å. In the eighth Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.55 Å. In the ninth Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.27 Å) and three longer (2.30 Å) Ca–O bond lengths. In the tenth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.83 Å. In the eleventh Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.84 Å. In the twelfth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.88 Å. In the thirteenth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.67 Å. In the fourteenth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.70 Å. In the fifteenth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.70 Å. In the sixteenth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.65 Å. In the seventeenth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.66 Å. In the eighteenth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.67 Å. 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 2.03–2.08 Å. There are fourteen inequivalent P sites. In the first P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one CaO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one CaO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one CaO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the eighth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one CaO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the ninth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one CaO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the tenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one CaO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the eleventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of P–O bond distances ranging from 1.54–1.60 Å. In the twelfth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the thirteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of P–O bond distances ranging from 1.54–1.61 Å. In the fourteenth P site, P is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are fifty-six inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the second O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the third O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the fourth O site, O is bonded to one Na, two Ca, and one P atom to form distorted ONaCa2P tetrahedra that share a cornercorner with one OCa3P tetrahedra and a cornercorner with one ONaCa2P trigonal pyramid. In the fifth O site, O is bonded in a 4-coordinate geometry to one Na, two Ca, and one P atom. In the sixth O site, O is bonded in a 4-coordinate geometry to one Na, two Ca, and one P atom. In the seventh O site, O is bonded in a 1-coordinate geometry to one Na, two Ca, and one P atom. In the eighth O site, O is bonded in a 4-coordinate geometry to two Ca, one Fe, and one P atom. In the ninth O site, O is bonded in a 4-coordinate geometry to two Ca, one Fe, and one P atom. In the tenth O site, O is bonded in a 1-coordinate geometry to one Na, two Ca, and one P atom. In the eleventh O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the thirteenth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the fourteenth O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the fifteenth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the sixteenth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the seventeenth O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the eighteenth O site, O is bonded in a 4-coordinate geometry to two Ca, one Fe, and one P atom. In the nineteenth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the twentieth O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the twenty-first O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the twenty-second O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the twenty-third O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the twenty-fourth O site, O is bonded in a 4-coordinate geometry to one Na, two Ca, and one P atom. In the twenty-fifth O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the twenty-sixth O site, O is bonded in a 4-coordinate geometry to one Na, two Ca, and one P atom. In the twenty-seventh O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the twenty-eighth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the twenty-ninth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the thirtieth O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the thirty-first O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the thirty-second O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the thirty-third O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the thirty-fourth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the thirty-fifth O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the thirty-sixth O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the thirty-seventh O site, O is bonded in a 4-coordinate geometry to one Na, two Ca, and one P atom. In the thirty-eighth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the thirty-ninth O site, O is bonded in a 4-coordinate geometry to two Ca, one Fe, and one P atom. In the fortieth O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the forty-first O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the forty-second O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the forty-third O site, O is bonded in a distorted single-bond geometry to three Ca and one P atom. In the forty-fourth O site, O is bonded to three Ca and one P atom to form distorted corner-sharing OCa3P tetrahedra. In the forty-fifth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the forty-sixth O site, O is bonded in a 1-coordinate geometry to one Na, two Ca, and one P atom. In the forty-seventh O site, O is bonded to one Na, two Ca, and one P atom to form distorted corner-sharing ONaCa2P trigonal pyramids. In the forty-eighth O site, O is bonded in a 4-coordinate geometry to one Na, two Ca, and one P atom. In the forty-ninth O site, O is bonded in a 4-coordinate geometry to two Ca, one Fe, and one P atom. In the fiftieth O site, O is bonded in a 4-coordinate geometry to two Ca, one Fe, and one P atom. In the fifty-first O site, O is bonded in a 1-coordinate geometry to one Na, two Ca, and one P atom. In the fifty-second O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Ti3(PO4)4 by Materials Project

Li3Ti3(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 to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one TiO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one TiO6 octahedra, an edgeedge with one PO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 57°. There are a spread of Li–O bond distances ranging from 1.87–2.25 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one TiO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one TiO6 octahedra, an edgeedge with one PO4 tetrahedra, and an edgeedge with one TiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 58°. There are a spread of Li–O bond distances ranging from 1.94–2.17 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one TiO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one TiO6 octahedra, an edgeedge with one PO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 59°. There are a spread of Li–O bond distances ranging from 1.87–2.23 Å. There are three inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra, corners with two LiO5 trigonal bipyramids, an edgeedge with one LiO5 trigonal bipyramid, and an edgeedge with one TiO5 trigonal bipyramid. There are a spread of Ti–O bond distances ranging from 2.02–2.24 Å. In the second Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, a cornercorner with one TiO5 trigonal bipyramid, and edges with two LiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.96–2.28 Å. In the third Ti3+ site, Ti3+ is bonded to five O2- atoms to form TiO5 trigonal bipyramids that share a cornercorner with one TiO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one TiO6 octahedra, an edgeedge with one PO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 55°. There are a spread of Ti–O bond distances ranging from 1.95–2.09 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 corners with three TiO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, corners with two equivalent TiO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 31–50°. There is three shorter (1.54 Å) and one longer (1.59 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 three TiO6 octahedra, corners with three LiO5 trigonal bipyramids, and an edgeedge with one TiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 34–52°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three TiO6 octahedra, a cornercorner with one TiO5 trigonal bipyramid, corners with two LiO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 32–49°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three TiO6 octahedra, corners with three LiO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 35–51°. There are a spread of P–O bond distances ranging from 1.50–1.58 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two Ti3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Ti3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Ti3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Ti3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Ti3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti3+, 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. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and corners with five CuO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.09 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four CuO4 tetrahedra, corners with four PO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.99–2.08 Å. There are ten inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four O2- atoms to form CuO4 trigonal pyramids that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and corners with seven CuO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.97–2.35 Å. In the second Cu1+ site, Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four CuO4 tetrahedra, corners with four PO4 tetrahedra, and corners with three CuO4 trigonal pyramids. There are a spread of Cu–O bond distances ranging from 2.09–2.20 Å. In the third Cu1+ site, Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with three CuO4 tetrahedra, corners with four PO4 tetrahedra, and corners with three CuO4 trigonal pyramids. There are a spread of Cu–O bond distances ranging from 2.07–2.19 Å. In the fourth Cu1+ site, Cu1+ is bonded to four O2- atoms to form distorted CuO4 tetrahedra that share a cornercorner with one CuO4 tetrahedra, corners with three LiO4 tetrahedra, corners with four PO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. There are a spread of Cu–O bond distances ranging from 2.01–2.25 Å. In the fifth Cu1+ site, Cu1+ is bonded to four O2- atoms to form CuO4 trigonal pyramids that share corners with four PO4 tetrahedra and corners with seven CuO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.95–2.48 Å. In the sixth 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 1.95–2.46 Å. In the seventh 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 2.00–2.30 Å. In the eighth Cu1+ site, Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with four CuO4 tetrahedra, corners with four PO4 tetrahedra, and corners with three CuO4 trigonal pyramids. There are a spread of Cu–O bond distances ranging from 2.07–2.20 Å. In the ninth Cu1+ site, Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share a cornercorner with one CuO4 tetrahedra, corners with three LiO4 tetrahedra, corners with four PO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. There are a spread of Cu–O bond distances ranging from 2.07–2.24 Å. In the tenth Cu1+ site, Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with three CuO4 tetrahedra, corners with four PO4 tetrahedra, and corners with three CuO4 trigonal pyramids. There are a spread of Cu–O bond distances ranging from 2.08–2.21 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 LiO4 tetrahedra, corners with seven CuO4 tetrahedra, and corners with three CuO4 trigonal pyramids. There is two shorter (1.55 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 three LiO4 tetrahedra, corners with five CuO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with seven CuO4 tetrahedra, and corners with three CuO4 trigonal pyramids. 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 three LiO4 tetrahedra, corners with five CuO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two Cu1+, and one P5+ atom to form distorted corner-sharing OLiCu2P tetrahedra. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cu1+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted tetrahedral geometry to three Cu1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Cu1+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cu1+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cu1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Cu1+ and one P5+ atom. In the eighth O2- site, O2- is bonded to two Li1+, one Cu1+, and one P5+ atom to form corner-sharing OLi2CuP tetrahedra. In the ninth O2- site, O2- is bonded to three Cu1+ and one P5+ atom to form distorted corner-sharing OCu3P tetrahedra. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Cu1+ and one P5+ atom. In the eleventh O2- site, O2- is bonded to one Li1+, two Cu1+, and one P5+ atom to form distorted corner-sharing OLiCu2P tetrahedra. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Cu1+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded to one Li1+, two Cu1+, and one P5+ atom to form distorted corner-sharing OLiCu2P tetrahedra. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cu1+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cu1+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Cu1+ 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. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two CuO4 tetrahedra, corners with four PO4 tetrahedra, and corners with four CuO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.98–2.04 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CuO4 tetrahedra, corners with four PO4 tetrahedra, and corners with three CuO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.97–2.09 Å. There are ten inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.50 Å. In the second Cu1+ site, Cu1+ is bonded to four O2- atoms to form distorted CuO4 trigonal pyramids that share corners with two LiO4 tetrahedra, corners with four PO4 tetrahedra, and corners with five CuO4 trigonal pyramids. There are a spread of Cu–O bond distances ranging from 2.09–2.35 Å. In the third Cu1+ site, Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with two equivalent CuO4 tetrahedra, corners with four PO4 tetrahedra, and corners with three CuO4 trigonal pyramids. There are a spread of Cu–O bond distances ranging from 2.07–2.21 Å. In the fourth Cu1+ site, Cu1+ is bonded to four O2- atoms to form distorted CuO4 trigonal pyramids that share a cornercorner with one CuO4 tetrahedra, corners with two equivalent LiO4 tetrahedra, corners with four PO4 tetrahedra, and corners with three CuO4 trigonal pyramids. There are a spread of Cu–O bond distances ranging from 2.00–2.40 Å. In the fifth Cu1+ site, Cu1+ is bonded to four O2- atoms to form distorted CuO4 trigonal pyramids that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, corners with five CuO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. There are a spread of Cu–O bond distances ranging from 1.94–2.56 Å. In the sixth Cu1+ site, Cu1+ is bonded to four O2- atoms to form distorted CuO4 trigonal pyramids that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one CuO4 tetrahedra, corners with four PO4 tetrahedra, and corners with five CuO4 trigonal pyramids. There are a spread of Cu–O bond distances ranging from 1.99–2.50 Å. In the seventh Cu1+ site, Cu1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.40 Å. In the eighth Cu1+ site, Cu1+ is bonded to four O2- atoms to form distorted CuO4 tetrahedra that share a cornercorner with one CuO4 tetrahedra, corners with two equivalent LiO4 tetrahedra, corners with four PO4 tetrahedra, and corners with three CuO4 trigonal pyramids. There are a spread of Cu–O bond distances ranging from 2.09–2.23 Å. In the ninth Cu1+ site, Cu1+ is bonded to four O2- atoms to form distorted CuO4 trigonal pyramids that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one CuO4 tetrahedra, corners with four PO4 tetrahedra, and corners with four CuO4 trigonal pyramids. There are a spread of Cu–O bond distances ranging from 2.12–2.26 Å. In the tenth Cu1+ site, Cu1+ is bonded to four O2- atoms to form distorted CuO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with three 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 2.08–2.29 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with five CuO4 tetrahedra, and corners with three CuO4 trigonal pyramids. There is two shorter (1.55 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 CuO4 tetrahedra, corners with two LiO4 tetrahedra, and corners with seven CuO4 trigonal pyramids. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four CuO4 tetrahedra, and corners with four CuO4 trigonal pyramids. 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 LiO4 tetrahedra, corners with two CuO4 tetrahedra, and corners with six CuO4 trigonal pyramids. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two Cu1+, and one P5+ atom to form distorted corner-sharing OLiCu2P tetrahedra. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Cu1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted tetrahedral geometry to one Li1+, two Cu1+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Cu1+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Cu1+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Cu1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cu1+, and one P5+ atom. In the eighth O2- site, O2- is bonded to one Li1+, two Cu1+, and one P5+ atom to form distorted corner-sharing OLiCu2P tetrahedra. In the ninth O2- site, O2- is bonded to three Cu1+ and one P5+ atom to form distorted corner-sharing OCu3P tetrahedra. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Cu1+ and one P5+ atom. In the eleventh O2- site, O2- is bonded to three Cu1+ and one P5+ atom to form distorted corner-sharing OCu3P tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Cu1+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Cu1+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Cu1+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Cu1+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Cu1+ and one P5+ atom.

36 MATERIALS SCIENCE↗