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DOE OSTI2020

Materials Data on Li(CuO)2 by Materials Project

LiCu2O2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with four equivalent CuO5 square pyramids, edges with four equivalent LiO5 square pyramids, and edges with four equivalent CuO5 square pyramids. There are a spread of Li–O bond distances ranging from 2.08–2.12 Å. There are two inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with four equivalent LiO5 square pyramids, edges with four equivalent LiO5 square pyramids, and edges with four equivalent CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.99–2.64 Å. In the second Cu+1.50+ site, Cu+1.50+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.86 Å) and one longer (1.88 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and four Cu+1.50+ atoms. In the second O2- site, O2- is bonded to three equivalent Li1+ and three Cu+1.50+ atoms to form edge-sharing OLi3Cu3 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3CuO3 by Materials Project

Li3CuO3 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 to four O2- atoms to form distorted corner-sharing LiO4 tetrahedra. There is two shorter (1.95 Å) and two longer (1.98 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.26 Å. Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.84 Å) and two longer (1.89 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two equivalent Cu3+ atoms to form distorted OLi4Cu2 octahedra that share corners with two equivalent OLi4Cu2 octahedra, corners with two equivalent OLi4Cu trigonal bipyramids, an edgeedge with one OLi4Cu2 octahedra, and edges with six equivalent OLi4Cu trigonal bipyramids. The corner-sharing octahedral tilt angles are 48°. In the second O2- site, O2- is bonded to four Li1+ and one Cu3+ atom to form distorted OLi4Cu trigonal bipyramids that share a cornercorner with one OLi4Cu2 octahedra, corners with six equivalent OLi4Cu trigonal bipyramids, edges with three equivalent OLi4Cu2 octahedra, and an edgeedge with one OLi4Cu trigonal bipyramid. The corner-sharing octahedral tilt angles are 4°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4(CuO2)3 by Materials Project

Li4(CuO2)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.01 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–1.97 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted edge-sharing LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.00–2.63 Å. There are two inequivalent Cu+2.67+ sites. In the first Cu+2.67+ site, Cu+2.67+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–1.89 Å. In the second Cu+2.67+ site, Cu+2.67+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.89 Å) and two longer (1.93 Å) Cu–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+ and two Cu+2.67+ atoms. In the second O2- site, O2- is bonded to three Li1+ and two equivalent Cu+2.67+ atoms to form a mixture of distorted edge and corner-sharing OLi3Cu2 trigonal bipyramids. In the third O2- site, O2- is bonded to three Li1+ and two equivalent Cu+2.67+ atoms to form a mixture of edge and corner-sharing OLi3Cu2 trigonal bipyramids. In the fourth O2- site, O2- is bonded in a see-saw-like geometry to two Li1+ and two Cu+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCuO2 by Materials Project

LiCuO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent CuO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Li–O bond lengths are 2.13 Å. Cu3+ is bonded to six equivalent O2- atoms to form CuO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Cu–O bond lengths are 2.03 Å. O2- is bonded to three equivalent Li1+ and three equivalent Cu3+ atoms to form a mixture of edge and corner-sharing OLi3Cu3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2CuO2 by Materials Project

Li2CuO2 is Spinel-like structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Li1+ is bonded to four equivalent O2- atoms to form a mixture of distorted edge and corner-sharing LiO4 trigonal pyramids. There is two shorter (1.95 Å) and two longer (1.99 Å) Li–O bond length. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.98 Å. O2- is bonded to four equivalent Li1+ and two equivalent Cu2+ atoms to form a mixture of edge and corner-sharing OLi4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–36°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCuO by Materials Project

LiCuO crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Li1+ is bonded in a distorted see-saw-like geometry to four equivalent O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.06 Å. Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.86 Å. O2- is bonded to four equivalent Li1+ and two equivalent Cu1+ atoms to form a mixture of corner and edge-sharing OLi4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 3–20°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3(CuO2)2 by Materials Project

Li3Cu2O4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–1.98 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form edge-sharing LiO6 octahedra. There are four shorter (2.08 Å) and two longer (2.54 Å) Li–O bond lengths. Cu+2.50+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.90 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+ and two equivalent Cu+2.50+ atoms. In the second O2- site, O2- is bonded to three Li1+ and two equivalent Cu+2.50+ atoms to form a mixture of edge and corner-sharing OLi3Cu2 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5(CuO2)3 by Materials Project

Li5(CuO2)3 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 four O2- atoms to form a mixture of distorted edge and corner-sharing LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.98–2.00 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.89–2.08 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.96–2.10 Å. In the fourth Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.12 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.89–2.03 Å. There are three inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–1.97 Å. In the second Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–1.92 Å. In the third Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–1.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and two Cu+2.33+ atoms to form OLi3Cu2 trigonal bipyramids that share a cornercorner with one OLi4Cu2 octahedra, corners with four OLi3Cu2 square pyramids, corners with two equivalent OLi3Cu2 trigonal bipyramids, edges with three OLi4Cu2 octahedra, and an edgeedge with one OLi3Cu2 square pyramid. The corner-sharing octahedral tilt angles are 44°. In the second O2- site, O2- is bonded to three Li1+ and two Cu+2.33+ atoms to form distorted OLi3Cu2 square pyramids that share a cornercorner with one OLi4Cu2 octahedra, corners with four OLi3Cu2 trigonal bipyramids, edges with three OLi4Cu2 octahedra, an edgeedge with one OLi3Cu2 square pyramid, and an edgeedge with one OLi3Cu2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 41°. In the third O2- site, O2- is bonded to three Li1+ and two Cu+2.33+ atoms to form distorted OLi3Cu2 square pyramids that share corners with two OLi4Cu2 octahedra, corners with three OLi3Cu2 trigonal bipyramids, edges with two OLi4Cu2 octahedra, an edgeedge with one OLi3Cu2 square pyramid, and edges with two OLi3Cu2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 5–42°. In the fourth O2- site, O2- is bonded to four Li1+ and two Cu+2.33+ atoms to form OLi4Cu2 octahedra that share a cornercorner with one OLi4Cu2 octahedra, a cornercorner with one OLi3Cu2 square pyramid, corners with two OLi3Cu2 trigonal bipyramids, edges with two equivalent OLi4Cu2 octahedra, edges with three OLi3Cu2 square pyramids, and edges with two OLi3Cu2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 2°. In the fifth O2- site, O2- is bonded to three Li1+ and two Cu+2.33+ atoms to form OLi3Cu2 trigonal bipyramids that share corners with two OLi4Cu2 octahedra, corners with three OLi3Cu2 square pyramids, corners with two equivalent OLi3Cu2 trigonal bipyramids, edges with two OLi4Cu2 octahedra, and edges with two OLi3Cu2 square pyramids. The corner-sharing octahedra tilt angles range from 4–43°. In the sixth O2- site, O2- is bonded to four Li1+ and two Cu+2.33+ atoms to form distorted OLi4Cu2 octahedra that share a cornercorner with one OLi4Cu2 octahedra, corners with two OLi3Cu2 square pyramids, a cornercorner with one OLi3Cu2 trigonal bipyramid, edges with two equivalent OLi4Cu2 octahedra, edges with two OLi3Cu2 square pyramids, and edges with three OLi3Cu2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 2°.

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 Li4(CuO2)3 by Materials Project

Li4(CuO2)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.02 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.95–2.08 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.96–1.99 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.94–2.06 Å. There are three inequivalent Cu+2.67+ sites. In the first Cu+2.67+ site, Cu+2.67+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–1.87 Å. In the second Cu+2.67+ site, Cu+2.67+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–1.89 Å. In the third Cu+2.67+ site, Cu+2.67+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–1.95 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and two Cu+2.67+ atoms to form a mixture of distorted edge and corner-sharing OLi3Cu2 trigonal bipyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Cu+2.67+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Cu+2.67+ atoms. In the fourth O2- site, O2- is bonded to three Li1+ and two Cu+2.67+ atoms to form a mixture of edge and corner-sharing OLi3Cu2 trigonal bipyramids. In the fifth O2- site, O2- is bonded to three Li1+ and two Cu+2.67+ atoms to form a mixture of edge and corner-sharing OLi3Cu2 trigonal bipyramids. In the sixth O2- site, O2- is bonded to three Li1+ and two Cu+2.67+ atoms to form a mixture of edge and corner-sharing OLi3Cu2 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3(CuO)4 by Materials Project

Li3(CuO)4 crystallizes in the orthorhombic Imm2 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 a mixture of distorted edge and corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.11 Å. In the second Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There is two shorter (1.95 Å) and two longer (2.04 Å) Li–O bond length. There are two inequivalent Cu+1.25+ sites. In the first Cu+1.25+ site, Cu+1.25+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.84 Å) and one longer (1.87 Å) Cu–O bond length. In the second Cu+1.25+ site, Cu+1.25+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.81 Å) and one longer (1.83 Å) Cu–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and two Cu+1.25+ atoms to form distorted OLi3Cu2 trigonal bipyramids that share a cornercorner with one OLi4Cu2 octahedra, corners with three equivalent OLi3Cu2 trigonal bipyramids, and edges with two equivalent OLi4Cu2 octahedra. The corner-sharing octahedral tilt angles are 8°. In the second O2- site, O2- is bonded to four Li1+ and two equivalent Cu+1.25+ atoms to form distorted OLi4Cu2 octahedra that share corners with two equivalent OLi4Cu2 octahedra, corners with two equivalent OLi3Cu2 trigonal bipyramids, and edges with four equivalent OLi3Cu2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 35°. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent Cu+1.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCuO2 by Materials Project

LiCuO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form distorted corner-sharing LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.01–2.38 Å. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.14 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent LiO4 tetrahedra and a cornercorner with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.91–2.01 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent LiO5 trigonal bipyramids and corners with two equivalent LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.94–2.04 Å. There are four inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.83–1.86 Å. In the second Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–1.88 Å. In the third Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There is three shorter (1.84 Å) and one longer (1.87 Å) Cu–O bond length. In the fourth Cu3+ site, 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 1.84–1.87 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Cu3+ atoms. In the second O2- site, O2- is bonded to three Li1+ and two Cu3+ atoms to form distorted OLi3Cu2 trigonal bipyramids that share a cornercorner with one OLi2Cu2 tetrahedra and an edgeedge with one OLi3Cu2 trigonal bipyramid. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Cu3+ atoms. In the fourth O2- site, O2- is bonded to two Li1+ and two Cu3+ atoms to form a mixture of distorted edge and corner-sharing OLi2Cu2 tetrahedra. In the fifth O2- site, O2- is bonded in a see-saw-like geometry to two Li1+ and two Cu3+ atoms. In the sixth O2- site, O2- is bonded in a T-shaped geometry to one Li1+ and two Cu3+ atoms. In the seventh O2- site, O2- is bonded to three Li1+ and two Cu3+ atoms to form OLi3Cu2 trigonal bipyramids that share a cornercorner with one OLi2Cu2 tetrahedra, an edgeedge with one OLi2Cu2 tetrahedra, and an edgeedge with one OLi3Cu2 trigonal bipyramid. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Cu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li(CuO)3 by Materials Project

LiCu3O3 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form distorted corner-sharing LiO5 trigonal bipyramids. There are four shorter (2.04 Å) and one longer (2.13 Å) Li–O bond lengths. There are three inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.86 Å. In the second Cu+1.67+ site, Cu+1.67+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.99 Å. In the third Cu+1.67+ site, Cu+1.67+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and three Cu+1.67+ atoms to form distorted OLi2Cu3 trigonal bipyramids that share corners with two equivalent OLiCu4 square pyramids, corners with five equivalent OLi2Cu3 trigonal bipyramids, and edges with four equivalent OLi2Cu3 trigonal bipyramids. In the second O2- site, O2- is bonded to one Li1+ and four equivalent Cu+1.67+ atoms to form distorted OLiCu4 square pyramids that share corners with four equivalent OLiCu4 square pyramids, corners with four equivalent OLi2Cu3 trigonal bipyramids, and edges with four equivalent OLiCu4 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCu3O4 by Materials Project

LiCu3O4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share edges with two equivalent LiO6 octahedra and edges with four equivalent CuO6 octahedra. There are a spread of Li–O bond distances ranging from 2.09–2.31 Å. There are three inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded to six O2- atoms to form CuO6 octahedra that share edges with two equivalent CuO6 octahedra and edges with four equivalent LiO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.95–2.40 Å. In the second Cu+2.33+ site, Cu+2.33+ is bonded in a distorted square co-planar geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.63 Å. In the third Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.92 Å) and two longer (1.97 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 two equivalent Li1+ and four Cu+2.33+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+ and four Cu+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3CuO2 by Materials Project

Li3CuO2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted bent 120 degrees geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.85–2.43 Å. In the second Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.04 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.26 Å. Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.80 Å) and one longer (1.81 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 five Li1+ and one Cu1+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Cu1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCuO2 by Materials Project

LiCuO2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.04 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO5 square pyramid, an edgeedge with one LiO5 square pyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.02 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share a cornercorner with one LiO4 tetrahedra, an edgeedge with one LiO5 square pyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.09–2.20 Å. In the fourth Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.06 Å. There are four inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.83–1.86 Å. In the second Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–1.86 Å. In the third Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.83–1.88 Å. In the fourth Cu3+ site, 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 1.83–1.87 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Cu3+ atoms. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Cu3+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+ and two Cu3+ atoms. In the fourth O2- site, O2- is bonded in a see-saw-like geometry to two Li1+ and two Cu3+ atoms. In the fifth O2- site, O2- is bonded to three Li1+ and two Cu3+ atoms to form edge-sharing OLi3Cu2 trigonal bipyramids. In the sixth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+ and two Cu3+ atoms. In the seventh O2- site, O2- is bonded in a see-saw-like geometry to two Li1+ and two Cu3+ atoms. In the eighth O2- site, O2- is bonded to three Li1+ and two Cu3+ atoms to form edge-sharing OLi3Cu2 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Cu5O4 by Materials Project

Li3Cu5O4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three 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 1.93–2.43 Å. In the second Li1+ site, Li1+ is bonded in a distorted water-like geometry to two equivalent O2- atoms. There are one shorter (1.94 Å) and one longer (2.09 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.14 Å. There are five inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.85 Å) and one longer (1.89 Å) Cu–O bond length. In the second Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.83 Å) and one longer (1.89 Å) Cu–O bond length. In the third Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.89 Å) and one longer (1.93 Å) Cu–O bond length. In the fourth Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.85 Å) and one longer (1.86 Å) Cu–O bond length. In the fifth Cu1+ site, Cu1+ is bonded in a bent 150 degrees geometry to two O2- atoms. There is one shorter (1.87 Å) and one longer (1.91 Å) Cu–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and two Cu1+ atoms to form OLi3Cu2 trigonal bipyramids that share a cornercorner with one OLi4Cu2 octahedra, corners with three equivalent OLi2Cu3 trigonal bipyramids, an edgeedge with one OLi4Cu2 octahedra, and edges with two OLi3Cu2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 86°. In the second O2- site, O2- is bonded to two Li1+ and three Cu1+ atoms to form OLi2Cu3 trigonal bipyramids that share corners with two equivalent OLi4Cu2 octahedra, corners with three equivalent OLi3Cu2 trigonal bipyramids, and an edgeedge with one OLi3Cu2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 28–66°. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Cu1+ atoms. In the fourth O2- site, O2- is bonded to four Li1+ and two Cu1+ atoms to form distorted OLi4Cu2 octahedra that share corners with three OLi3Cu2 trigonal bipyramids, an edgeedge with one OLi4Cu2 octahedra, and an edgeedge with one OLi3Cu2 trigonal bipyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Cu5O8 by Materials Project

Li3Cu5O8 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CuO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with eight CuO6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are four shorter (2.13 Å) and two longer (2.14 Å) Li–O bond lengths. There are three inequivalent Cu+2.60+ sites. In the first Cu+2.60+ site, Cu+2.60+ is bonded to six equivalent O2- atoms to form CuO6 octahedra that share corners with six equivalent CuO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Cu–O bond lengths are 2.08 Å. In the second Cu+2.60+ site, Cu+2.60+ is bonded to six equivalent O2- atoms to form CuO6 octahedra that share corners with six equivalent CuO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Cu–O bond lengths are 2.08 Å. In the third Cu+2.60+ site, Cu+2.60+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with eight CuO6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are two shorter (2.02 Å) and four longer (2.03 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 Cu+2.60+ atoms to form OLi3Cu3 octahedra that share corners with six equivalent OLi3Cu3 octahedra and edges with twelve equivalent OLi2Cu4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to two equivalent Li1+ and four Cu+2.60+ atoms to form OLi2Cu4 octahedra that share corners with six equivalent OLi2Cu4 octahedra and edges with twelve OLi3Cu3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗