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All sourcesNASA NTRSDOE OSTI
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 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 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↗