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6 records
All sourcesNASA NTRSDOE OSTI
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 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 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 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 LiCuO2 by Materials Project

LiCuO2 crystallizes in the monoclinic Cm 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 corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.01 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 2.03–2.28 Å. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.84 Å. In the second Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.84 Å) and two longer (1.86 Å) Cu–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a square co-planar geometry to two equivalent Li1+ and two equivalent Cu3+ atoms. In the second O2- site, O2- is bonded to three Li1+ and two equivalent Cu3+ atoms to form distorted OLi3Cu2 trigonal bipyramids that share corners with three equivalent OLi2Cu2 tetrahedra and edges with two equivalent OLi3Cu2 trigonal bipyramids. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent Cu3+ atoms. In the fourth O2- site, O2- is bonded to two Li1+ and two equivalent Cu3+ atoms to form OLi2Cu2 tetrahedra that share corners with two equivalent OLi2Cu2 tetrahedra and corners with three equivalent OLi3Cu2 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCuO2 by Materials Project

LiCuO2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form distorted edge-sharing LiO6 pentagonal pyramids. There are two shorter (2.10 Å) and four longer (2.28 Å) Li–O bond lengths. Cu3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.84 Å. O2- is bonded to three equivalent Li1+ and two equivalent Cu3+ atoms to form a mixture of face, edge, and corner-sharing OLi3Cu2 trigonal bipyramids.

36 MATERIALS SCIENCE↗