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DOE OSTI2020

Materials Data on Cu3(OF)2 by Materials Project

Cu3(OF)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to two O2- and two F1- atoms. There is one shorter (1.94 Å) and one longer (1.96 Å) Cu–O bond length. There is one shorter (1.95 Å) and one longer (1.98 Å) Cu–F bond length. In the second Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to three O2- and two F1- atoms. There is one shorter (1.94 Å) and two longer (1.95 Å) Cu–O bond length. There are one shorter (1.99 Å) and one longer (2.49 Å) Cu–F bond lengths. In the third Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of Cu–O bond distances ranging from 1.85–2.64 Å. There are one shorter (2.37 Å) and one longer (2.53 Å) Cu–F bond lengths. In the fourth Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to three O2- and two F1- atoms. There are a spread of Cu–O bond distances ranging from 1.93–1.97 Å. There are one shorter (1.99 Å) and one longer (2.52 Å) Cu–F bond lengths. In the fifth Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to two O2- and three F1- atoms. There is one shorter (1.89 Å) and one longer (1.90 Å) Cu–O bond length. There are a spread of Cu–F bond distances ranging from 2.02–2.47 Å. In the sixth Cu2+ site, Cu2+ is bonded to three O2- and two F1- atoms to form edge-sharing CuO3F2 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.91–1.98 Å. There are one shorter (1.99 Å) and one longer (2.22 Å) Cu–F bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Cu2+ atoms to form a mixture of distorted corner and edge-sharing OCu4 tetrahedra. In the second O2- site, O2- is bonded to four Cu2+ atoms to form a mixture of corner and edge-sharing OCu4 trigonal pyramids. In the third O2- site, O2- is bonded to four Cu2+ atoms to form a mixture of corner and edge-sharing OCu4 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to five Cu2+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted L-shaped geometry to two Cu2+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to four Cu2+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to four Cu2+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2ErZn2CuO7 by Materials Project

Ba2ErCuZn2O7 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.07 Å. Er3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.41 Å) and four longer (2.44 Å) Er–O bond lengths. Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.89 Å) and two longer (2.00 Å) Cu–O bond length. Zn2+ is bonded to five O2- atoms to form distorted corner-sharing ZnO5 square pyramids. There are a spread of Zn–O bond distances ranging from 2.01–2.11 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Er3+, and two equivalent Zn2+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Er3+, and two equivalent Zn2+ atoms. In the third O2- site, O2- is bonded to four equivalent Ba2+, one Cu3+, and one Zn2+ atom to form distorted OBa4ZnCu octahedra that share corners with nine OBa4ZnCu octahedra, edges with four equivalent OBa4ZnCu octahedra, and faces with two equivalent OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the fourth O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Cu3+ atoms to form distorted OBa4Cu2 octahedra that share corners with ten OBa4ZnCu octahedra, edges with two equivalent OBa4Cu2 octahedra, and faces with four equivalent OBa4ZnCu octahedra. The corner-sharing octahedra tilt angles range from 0–65°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3(OF)2 by Materials Project

Cu3(OF)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to two equivalent O2- and two equivalent F1- atoms. Both Cu–O bond lengths are 1.89 Å. Both Cu–F bond lengths are 1.97 Å. In the second Cu2+ site, Cu2+ is bonded to three equivalent O2- and three equivalent F1- atoms to form distorted edge-sharing CuO3F3 octahedra. There are a spread of Cu–O bond distances ranging from 1.90–1.97 Å. There are a spread of Cu–F bond distances ranging from 2.15–2.57 Å. O2- is bonded to four Cu2+ atoms to form a mixture of edge and corner-sharing OCu4 trigonal pyramids. F1- is bonded in a 4-coordinate geometry to four Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5CuO4 by Materials Project

Na5CuO4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.67 Å. In the second Na1+ site, Na1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.45 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent CuO4 tetrahedra, corners with five NaO4 tetrahedra, and an edgeedge with one CuO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.36–2.51 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent CuO4 tetrahedra, corners with five NaO4 tetrahedra, and an edgeedge with one CuO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.29–2.42 Å. In the fifth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.99 Å. Cu3+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with four NaO4 tetrahedra and edges with two NaO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.90–1.94 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to six Na1+ and one Cu3+ atom. In the second O2- site, O2- is bonded to five Na1+ and one Cu3+ atom to form a mixture of distorted edge and corner-sharing ONa5Cu octahedra. The corner-sharing octahedra tilt angles range from 52–73°. In the third O2- site, O2- is bonded in a 7-coordinate geometry to six Na1+ and one Cu3+ atom. In the fourth O2- site, O2- is bonded to five Na1+ and one Cu3+ atom to form a mixture of distorted edge and corner-sharing ONa5Cu octahedra. The corner-sharing octahedra tilt angles range from 52–71°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn2CuIrO6 by Materials Project

IrCuZn2O6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 44–46°. There is four shorter (1.97 Å) and two longer (1.99 Å) Ir–O bond length. Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 44–46°. There are a spread of Cu–O bond distances ranging from 1.97–2.18 Å. Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.03 Å) and two longer (2.07 Å) Zn–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ir5+, one Cu3+, and two equivalent Zn2+ atoms to form distorted corner-sharing OZn2CuIr trigonal pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ir5+, one Cu3+, and one Zn2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ir5+, one Cu3+, and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe3Cu(PO4)4 by Materials Project

Fe3Cu(PO4)4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Fe–O bond distances ranging from 1.94–2.15 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent CuO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Fe–O bond distances ranging from 1.93–2.12 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Fe–O bond distances ranging from 1.94–2.16 Å. Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share 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 48–49°. There are a spread of Cu–O bond distances ranging from 1.94–2.24 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 FeO6 octahedra, corners with two equivalent CuO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–56°. There are a spread of P–O bond distances ranging from 1.52–1.58 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 41–56°. There is two shorter (1.53 Å) and two 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 a cornercorner with one CuO6 octahedra, corners with three FeO6 octahedra, and an edgeedge with one CuO6 octahedra. The corner-sharing octahedra tilt angles range from 41–54°. 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 CuO6 octahedra, corners with three FeO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+, one Cu3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one Cu3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Fe3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Cu3P8O29 by Materials Project

Li9Cu3P8O29 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Li–O bond lengths are 2.41 Å. In the second Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.07 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent CuO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 68°. There is one shorter (1.86 Å) and three longer (2.11 Å) Li–O bond length. Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 2.00–2.04 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CuO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CuO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There is one shorter (1.52 Å) and three longer (1.56 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Li1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgCu2(SiO3)4 by Materials Project

MgCu2(SiO3)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.02–2.30 Å. Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.82–1.89 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent MgO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–55°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Cu3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Cu3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Cu3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Cu4F15 by Materials Project

Li3Cu4F15 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.92–2.62 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 2.02–2.37 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.86–2.20 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted square co-planar geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.87–2.19 Å. In the fifth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three F1- atoms. There are one shorter (1.88 Å) and two longer (2.19 Å) Li–F bond lengths. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 2.01–2.21 Å. There are eight inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 2–32°. There are a spread of Cu–F bond distances ranging from 1.84–1.90 Å. In the second Cu3+ site, Cu3+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 1–40°. There are a spread of Cu–F bond distances ranging from 1.88–1.92 Å. In the third Cu3+ site, Cu3+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 3–37°. There are a spread of Cu–F bond distances ranging from 1.85–1.92 Å. In the fourth Cu3+ site, Cu3+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 6–37°. There are a spread of Cu–F bond distances ranging from 1.87–1.95 Å. In the fifth Cu3+ site, Cu3+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 6–17°. There are a spread of Cu–F bond distances ranging from 1.86–1.95 Å. In the sixth Cu3+ site, Cu3+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 2–32°. There are a spread of Cu–F bond distances ranging from 1.81–1.92 Å. In the seventh Cu3+ site, Cu3+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 3–19°. There are a spread of Cu–F bond distances ranging from 1.87–1.92 Å. In the eighth Cu3+ site, Cu3+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 3–40°. There are a spread of Cu–F bond distances ranging from 1.86–1.97 Å. There are thirty inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted water-like geometry to one Li1+ and one Cu3+ atom. In the second F1- site, F1- is bonded in a linear geometry to two equivalent Cu3+ atoms. In the third F1- site, F1- is bonded in a linear geometry to two equivalent Cu3+ atoms. In the fourth F1- site, F1- is bonded in a T-shaped geometry to one Li1+ and two equivalent Cu3+ atoms. In the fifth F1- site, F1- is bonded in a linear geometry to two equivalent Cu3+ atoms. In the sixth F1- site, F1- is bonded in a linear geometry to two equivalent Cu3+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li1+ and one Cu3+ atom. In the eighth F1- site, F1- is bonded in a T-shaped geometry to one Li1+ and two equivalent Cu3+ atoms. In the ninth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Cu3+ atom. In the tenth F1- site, F1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one Cu3+ atom. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Cu3+ atoms. In the twelfth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cu3+ atoms. In the thirteenth F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one Cu3+ atom. In the fourteenth F1- site, F1- is bonded in a linear geometry to two Cu3+ atoms. In the fifteenth F1- site, F1- is bonded to three Li1+ and one Cu3+ atom to form a mixture of distorted edge and corner-sharing FLi3Cu tetrahedra. In the sixteenth F1- site, F1- is bonded in a linear geometry to two Cu3+ atoms. In the seventeenth F1- site, F1- is bonded in a linear geometry to two equivalent Cu3+ atoms. In the eighteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cu3+ atoms. In the nineteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cu3+ atoms. In the twentieth F1- site, F1- is bonded to three Li1+ and one Cu3+ atom to form a mixture of edge and corner-sharing FLi3Cu trigonal pyramids. In the twenty-first F1- site, F1- is bonded in a linear geometry to two equivalent Cu3+ atoms. In the twenty-second F1- site, F1- is bonded to three Li1+ and one Cu3+ atom to form a mixture of distorted edge and corner-sharing FLi3Cu tetrahedra. In the twenty-third F1- site, F1- is bonded to three Li1+ and one Cu3+ atom to form a mixture of distorted edge and corner-sharing FLi3Cu tetrahedra. In the twenty-fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cu3+ atoms. In the twenty-fifth F1- site, F1- is bonded in a single-bond geometry to one Cu3+ atom. In the twenty-sixth F1- site, F1- is bonded in a 2-coordinate geometry to three Li1+ and one Cu3+ atom. In the twenty-seventh F1- site, F1- is bonded in a linear geometry to two Cu3+ atoms. In the twenty-eighth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li1+ and one Cu3+ atom. In the twenty-ninth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cu3+ atoms. In the thirtieth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCu(PO3)4 by Materials Project

LiCu(PO3)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.39 Å. Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There is three shorter (1.86 Å) and one longer (1.87 Å) Cu–O bond length. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two PO4 tetrahedra and a cornercorner with one LiO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.47–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two PO4 tetrahedra and a cornercorner with one LiO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.48–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two PO4 tetrahedra and corners with two equivalent LiO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two PO4 tetrahedra and a cornercorner with one LiO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.48–1.63 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3(P2O7)2 by Materials Project

Cu3(P2O7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cu+2.67+ sites. In the first Cu+2.67+ site, Cu+2.67+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–2.58 Å. In the second Cu+2.67+ site, Cu+2.67+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.91–2.52 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CuO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CuO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–48°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu+2.67+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu+2.67+ and one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu+2.67+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Cu+2.67+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Cu+2.67+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3(P2O7)2 by Materials Project

Cu3(P2O7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cu+2.67+ sites. In the first Cu+2.67+ site, Cu+2.67+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–2.52 Å. In the second Cu+2.67+ site, Cu+2.67+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.94–2.28 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CuO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CuO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–62°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu+2.67+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu+2.67+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cu+2.67+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu+2.67+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu+2.67+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu+2.67+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCuO2 by Materials Project

LiCuO2 is Ilmenite-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with six equivalent CuO6 octahedra, corners with six equivalent LiO4 trigonal pyramids, and edges with three equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 3–60°. There is one shorter (1.89 Å) and three longer (2.00 Å) Li–O bond length. Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent LiO4 trigonal pyramids, edges with six equivalent CuO6 octahedra, and edges with three equivalent LiO4 trigonal pyramids. There are three shorter (1.99 Å) and three longer (2.07 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Cu3+ atoms to form OLi3Cu3 octahedra that share corners with six equivalent OLiCu3 trigonal pyramids, edges with six equivalent OLi3Cu3 octahedra, and edges with three equivalent OLiCu3 trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+ and three equivalent Cu3+ atoms to form distorted OLiCu3 trigonal pyramids that share corners with six equivalent OLi3Cu3 octahedra, corners with six equivalent OLiCu3 trigonal pyramids, and edges with three equivalent OLi3Cu3 octahedra. The corner-sharing octahedra tilt angles range from 4–59°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr9Zn2(CuO7)2 by Materials Project

Sr9Zn2(CuO7)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with three SrO6 octahedra, edges with seven SrO6 octahedra, and edges with two equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–55°. There are a spread of Sr–O bond distances ranging from 2.50–2.65 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.95 Å. In the third Sr2+ site, Sr2+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing SrO6 octahedra. The corner-sharing octahedra tilt angles range from 3–60°. There are a spread of Sr–O bond distances ranging from 2.43–2.82 Å. In the fourth Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with two equivalent SrO6 octahedra, a cornercorner with one ZnO4 tetrahedra, edges with five SrO6 octahedra, and edges with two equivalent ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Sr–O bond distances ranging from 2.41–2.78 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–3.10 Å. In the sixth Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with four SrO6 octahedra, corners with two equivalent ZnO4 tetrahedra, edges with two equivalent SrO6 octahedra, and a faceface with one SrO6 octahedra. The corner-sharing octahedra tilt angles range from 35–63°. There are a spread of Sr–O bond distances ranging from 2.45–2.61 Å. In the seventh Sr2+ site, Sr2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing SrO6 octahedra. The corner-sharing octahedra tilt angles range from 2–63°. There are a spread of Sr–O bond distances ranging from 2.42–2.74 Å. In the eighth Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 octahedra that share corners with four SrO6 octahedra, corners with two equivalent ZnO4 tetrahedra, edges with two equivalent SrO6 octahedra, and a faceface with one SrO6 octahedra. The corner-sharing octahedra tilt angles range from 21–60°. There are a spread of Sr–O bond distances ranging from 2.46–2.68 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–2.89 Å. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.78 Å) and one longer (1.81 Å) Cu–O bond length. In the second Cu3+ site, Cu3+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.78 Å) and one longer (1.81 Å) Cu–O bond length. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent SrO6 octahedra, corners with two equivalent ZnO4 tetrahedra, and edges with two equivalent SrO6 octahedra. The corner-sharing octahedral tilt angles are 71°. There are a spread of Zn–O bond distances ranging from 1.93–2.03 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three SrO6 octahedra, corners with two equivalent ZnO4 tetrahedra, and edges with two equivalent SrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–70°. There are a spread of Zn–O bond distances ranging from 1.94–2.02 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Zn2+ atom. In the second O2- site, O2- is bonded to five Sr2+ and one Zn2+ atom to form distorted OSr5Zn octahedra that share corners with two equivalent OSr5Cu octahedra, corners with four OSr4Zn square pyramids, edges with three OSr5Zn octahedra, an edgeedge with one OSr5 square pyramid, edges with two equivalent OSr5 trigonal bipyramids, and edges with two equivalent OSr2Zn2 trigonal pyramids. The corner-sharing octahedral tilt angles are 7°. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Cu3+ atom. In the fourth O2- site, O2- is bonded to four Sr2+ and one Zn2+ atom to form distorted OSr4Zn square pyramids that share corners with two equivalent OSr5Zn octahedra, corners with two equivalent OSr5 trigonal bipyramids, corners with two equivalent OSr2Zn2 trigonal pyramids, edges with two equivalent OSr4Zn square pyramids, and an edgeedge with one OSr5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 44°. In the fifth O2- site, O2- is bonded to five Sr2+ and one Cu3+ atom to form distorted OSr5Cu octahedra that share corners with two equivalent OSr5Zn octahedra, corners with two equivalent OSr5 square pyramids, corners with two equivalent OSr2Zn2 trigonal pyramids, edges with five OSr5Zn octahedra, and an edgeedge with one OSr5 square pyramid. The corner-sharing octahedral tilt angles are 7°. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two equivalent Zn2+ atoms. In the seventh O2- site, O2- is bonded to five Sr2+ atoms to form distorted OSr5 trigonal bipyramids that share corners with two equivalent OSr5Cu octahedra, corners with two equivalent OSr4Zn square pyramids, edges with three OSr5Zn octahedra, edges with three OSr4Zn square pyramids, and edges with two equivalent OSr5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 16°. In the eighth O2- site, O2- is bonded to five Sr2+ atoms to form distorted OSr5 square pyramids that share corners with four OSr5Cu octahedra, edges with four OSr5Zn octahedra, edges with two equivalent OSr5 square pyramids, and edges with two equivalent OSr5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 10–24°. In the ninth O2- site, O2- is bonded to two Sr2+ and two equivalent Zn2+ atoms to form distorted OSr2Zn2 trigonal pyramids that share corners with two equivalent OSr5Cu octahedra, corners with two equivalent OSr4Zn square pyramids, corners with two equivalent OSr2Zn2 trigonal pyramids, and edges with two equivalent OSr5Zn octahedra. The corner-sharing octahedra tilt angles range from 74–75°. In the tenth O2- site, O2- is bonded to five Sr2+ and one Cu3+ atom to form distorted OSr5Cu octahedra that share corners with two equivalent OSr5 trigonal bipyramids, edges with four OSr5Cu octahedra, edges with two equivalent OSr5 square pyramids, and an edgeedge with one OSr5 trigonal bipyramid. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Cu3+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three Sr2+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Zn2+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3CuSiCO7 by Materials Project

Li3CuSiCO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.10 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.49 Å. Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent SiO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.96–2.24 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 49–61°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and one C4+ atom to form a mixture of distorted edge and corner-sharing OLi3C tetrahedra. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cu3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Li1+, one Cu3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Cu3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded to two equivalent Li1+, one Cu3+, and one Si4+ atom to form distorted OLi2CuSi tetrahedra that share corners with four equivalent OLi2CuSi trigonal pyramids and an edgeedge with one OLi3C tetrahedra. In the sixth O2- site, O2- is bonded to two equivalent Li1+, one Cu3+, and one Si4+ atom to form distorted corner-sharing OLi2CuSi trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3CuO3 by Materials Project

Na3CuO3 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.57 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted corner-sharing NaO4 tetrahedra. There are two shorter (2.31 Å) and two longer (2.34 Å) Na–O bond lengths. Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.85 Å) and two longer (1.91 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two equivalent Cu3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Cu3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3CuS3 by Materials Project

Li3CuS3 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.39–2.85 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form distorted corner-sharing LiS4 tetrahedra. There are two shorter (2.46 Å) and two longer (2.47 Å) Li–S bond lengths. Cu3+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are two shorter (2.24 Å) and two longer (2.25 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four Li1+ and two equivalent Cu3+ atoms. In the second S2- site, S2- is bonded to four Li1+ and one Cu3+ atom to form a mixture of edge and corner-sharing SLi4Cu trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCu3F10 by Materials Project

LiCu3F10 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.84–2.48 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.92–2.03 Å. There are six inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six F1- atoms to form CuF6 octahedra that share a cornercorner with one CuF6 octahedra, a cornercorner with one CuF5 square pyramid, a cornercorner with one CuF5 trigonal bipyramid, and an edgeedge with one CuF6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Cu–F bond distances ranging from 1.76–2.23 Å. In the second Cu3+ site, Cu3+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two CuF6 octahedra and corners with three CuF5 square pyramids. The corner-sharing octahedra tilt angles range from 12–41°. There are a spread of Cu–F bond distances ranging from 1.75–2.28 Å. In the third Cu3+ site, Cu3+ is bonded to five F1- atoms to form distorted CuF5 trigonal bipyramids that share corners with three CuF6 octahedra and a cornercorner with one CuF5 square pyramid. The corner-sharing octahedra tilt angles range from 37–52°. There are a spread of Cu–F bond distances ranging from 1.79–2.20 Å. In the fourth Cu3+ site, Cu3+ is bonded to five F1- atoms to form CuF5 square pyramids that share corners with three CuF6 octahedra and a cornercorner with one CuF5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 35–44°. There are a spread of Cu–F bond distances ranging from 1.79–2.27 Å. In the fifth Cu3+ site, Cu3+ is bonded to six F1- atoms to form CuF6 octahedra that share a cornercorner with one CuF6 octahedra, corners with two equivalent CuF5 square pyramids, corners with two equivalent CuF5 trigonal bipyramids, and an edgeedge with one CuF6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Cu–F bond distances ranging from 1.86–2.19 Å. In the sixth Cu3+ site, Cu3+ is bonded to five F1- atoms to form corner-sharing CuF5 square pyramids. The corner-sharing octahedra tilt angles range from 7–64°. There are a spread of Cu–F bond distances ranging from 1.83–1.93 Å. There are twenty inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Cu3+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Cu3+ atom. In the third F1- site, F1- is bonded in a distorted linear geometry to two Cu3+ atoms. In the fourth F1- site, F1- is bonded in a linear geometry to one Li1+ and one Cu3+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Li1+ and one Cu3+ atom. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Cu3+ atom. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Cu3+ atoms. In the eighth F1- site, F1- is bonded in an L-shaped geometry to one Li1+ and one Cu3+ atom. In the ninth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Cu3+ atoms. In the tenth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Cu3+ atom. In the eleventh F1- site, F1- is bonded in a water-like geometry to two Cu3+ atoms. In the twelfth F1- site, F1- is bonded in a bent 120 degrees geometry to two Cu3+ atoms. In the thirteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Cu3+ atoms. In the fourteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cu3+ atoms. In the fifteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cu3+ atoms. In the sixteenth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Cu3+ atoms. In the seventeenth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Cu3+ atoms. In the eighteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Cu3+ atom. In the nineteenth F1- site, F1- is bonded in a linear geometry to two Cu3+ atoms. In the twentieth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Cu3+ atoms.

36 MATERIALS SCIENCE↗