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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li2Cu2(SO4)3 by Materials Project

Li2Cu2(SO4)3 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four SO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Li–O bond distances ranging from 1.89–1.98 Å. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six SO4 tetrahedra and edges with two equivalent LiO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 2.02–2.42 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent CuO6 octahedra and corners with two equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–40°. There is two shorter (1.47 Å) and two longer (1.51 Å) S–O bond length. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent CuO6 octahedra and corners with three equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–50°. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu2+, and one S6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu2+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu2+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cu2+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Cu2+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu2+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Cu2(SO4)3 by Materials Project

Li2Cu2(SO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent CuO6 octahedra, corners with three SO4 tetrahedra, an edgeedge with one CuO6 octahedra, an edgeedge with one SO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 55–79°. There are a spread of Li–O bond distances ranging from 2.00–2.25 Å. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six SO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, an edgeedge with one CuO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.98–2.66 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent CuO6 octahedra, corners with two equivalent LiO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 34–59°. There is two shorter (1.47 Å) and two longer (1.51 Å) S–O bond length. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent CuO6 octahedra and corners with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 17–37°. There is two shorter (1.46 Å) and two longer (1.52 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Cu2+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Cu2+ and one S6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu2+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Cu2+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu2+, and one S6+ atom.

36 MATERIALS SCIENCE↗