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All sourcesNASA NTRSDOE OSTI
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 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 Li4(CuO2)3 by Materials Project

Li4(CuO2)3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one LiO5 square pyramid, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 2.05–2.43 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 1.95–2.04 Å. In the third 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 1.91–2.07 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent LiO5 trigonal bipyramids, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one LiO5 square pyramid. There are a spread of Li–O bond distances ranging from 1.94–2.01 Å. In the fifth Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share edges with two equivalent LiO5 trigonal bipyramids and edges with two equivalent LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 2.06–2.14 Å. There are four 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 is one shorter (1.88 Å) and three longer (1.89 Å) Cu–O bond length. In the second Cu+2.67+ site, Cu+2.67+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.86–1.89 Å. In the third Cu+2.67+ site, Cu+2.67+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.90 Å. In the fourth Cu+2.67+ site, Cu+2.67+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.89 Å) and two longer (1.92 Å) Cu–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and two equivalent Cu+2.67+ atoms to form a mixture of distorted corner and edge-sharing OLi3Cu2 trigonal bipyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent Cu+2.67+ atoms. In the third O2- site, O2- is bonded to three Li1+ and two Cu+2.67+ atoms to form a mixture of corner and edge-sharing OLi3Cu2 trigonal bipyramids. In the fourth O2- site, O2- is bonded to three Li1+ and two equivalent Cu+2.67+ atoms to form a mixture of corner and edge-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 distorted corner and edge-sharing OLi3Cu2 square pyramids. In the sixth O2- site, O2- is bonded to three Li1+ and two equivalent Cu+2.67+ atoms to form a mixture of corner and edge-sharing OLi3Cu2 square pyramids. In the seventh O2- site, O2- is bonded to three Li1+ and two Cu+2.67+ atoms to form a mixture of distorted corner and edge-sharing OLi3Cu2 square pyramids. In the eighth O2- site, O2- is bonded to three Li1+ and two Cu+2.67+ atoms to form a mixture of corner and edge-sharing OLi3Cu2 trigonal bipyramids.

36 MATERIALS SCIENCE↗