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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LiCuCSO7 by Materials Project

LiCuCSO7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.78 Å. Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent SO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.95–2.17 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.25–1.31 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Cu3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu3+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Cu3+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cu3+, and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2CuCSO7 by Materials Project

Li2CuCSO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.73 Å. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent SO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 2.00–2.25 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.32 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 45–63°. There are a spread of S–O bond distances ranging from 1.48–1.52 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one C4+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Cu2+, and one C4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cu2+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu2+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Li1+, one Cu2+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Li1+, one Cu2+, and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Cu2C4SO16 by Materials Project

Li4Cu2C4SO16 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with four equivalent LiO6 octahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–78°. There are a spread of Li–O bond distances ranging from 2.11–2.33 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with four equivalent LiO6 octahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–78°. There are a spread of Li–O bond distances ranging from 2.14–2.28 Å. Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share edges with four LiO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.03–2.08 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.30 Å. S6+ is bonded to four equivalent O2- atoms to form SO4 tetrahedra that share edges with four LiO6 octahedra. All S–O bond lengths are 1.49 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one S6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cu3+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu3+, and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6Cu2C4SO16 by Materials Project

Li6Cu2C4SO16 crystallizes in the cubic Fd-3 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with eight equivalent LiO6 octahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–77°. There are a spread of Li–O bond distances ranging from 2.08–2.38 Å. Cu2+ is bonded to six equivalent O2- atoms to form CuO6 octahedra that share edges with six equivalent LiO6 octahedra. All Cu–O bond lengths are 2.11 Å. C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. S6+ is bonded to four equivalent O2- atoms to form SO4 tetrahedra that share edges with six equivalent LiO6 octahedra. All S–O bond lengths are 1.49 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and one S6+ atom to form distorted edge-sharing OLi3S trigonal pyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Cu2+, and one C4+ atom.

36 MATERIALS SCIENCE↗