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DOE OSTI2020

Materials Data on Li2CuSiO4 by Materials Project

Li2CuSiO4 is beta beryllia-derived structured and crystallizes in the orthorhombic Pna2_1 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 LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent CuO4 tetrahedra, corners with four equivalent SiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one CuO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.03 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four equivalent CuO4 tetrahedra, corners with four equivalent SiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.01 Å. Cu2+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra, corners with six LiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.96–2.05 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent CuO4 tetrahedra and corners with eight LiO4 tetrahedra. There is three shorter (1.65 Å) and one longer (1.66 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Cu2+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLi2CuSi trigonal pyramids. In the second O2- site, O2- is bonded to two Li1+, one Cu2+, and one Si4+ atom to form corner-sharing OLi2CuSi tetrahedra. In the third O2- site, O2- is bonded to two Li1+, one Cu2+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLi2CuSi tetrahedra. In the fourth O2- site, O2- is bonded to two Li1+, one Cu2+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLi2CuSi tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2CuSiO4 by Materials Project

Li2CuSiO4 is beta beryllia-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four equivalent CuO4 tetrahedra, corners with four equivalent SiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.03 Å. Cu2+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra and corners with eight equivalent LiO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.97–2.07 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent CuO4 tetrahedra and corners with eight equivalent LiO4 tetrahedra. All Si–O bond lengths are 1.65 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one Cu2+, and one Si4+ atom to form a mixture of distorted corner and edge-sharing OLi2CuSi trigonal pyramids. In the second O2- site, O2- is bonded to two equivalent Li1+, one Cu2+, and one Si4+ atom to form corner-sharing OLi2CuSi tetrahedra. In the third O2- site, O2- is bonded to two equivalent Li1+, one Cu2+, and one Si4+ atom to form corner-sharing OLi2CuSi tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2CuSiO4 by Materials Project

Li2CuSiO4 is beta beryllia-derived structured and crystallizes in the monoclinic P2_1/c 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 LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four equivalent CuO4 tetrahedra, corners with four equivalent SiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.05 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent CuO4 tetrahedra, corners with four equivalent SiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one CuO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.06 Å. Cu2+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra, corners with six LiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.95–2.04 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent CuO4 tetrahedra and corners with eight LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Cu2+, and one Si4+ atom to form a mixture of edge and corner-sharing OLi2CuSi tetrahedra. In the second O2- site, O2- is bonded to two Li1+, one Cu2+, and one Si4+ atom to form a mixture of edge and corner-sharing OLi2CuSi tetrahedra. In the third O2- site, O2- is bonded to two Li1+, one Cu2+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLi2CuSi trigonal pyramids. In the fourth O2- site, O2- is bonded to two Li1+, one Cu2+, and one Si4+ atom to form distorted corner-sharing OLi2CuSi tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3CuSiO4 by Materials Project

Li3CuSiO4 is Aluminum carbonitride-derived structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four equivalent SiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.06 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent SiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.86–2.16 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.58 Å. Cu1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 2.13–2.28 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six LiO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.65–1.67 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Cu1+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+, one Cu1+, and one Si4+ atom. In the third O2- site, O2- is bonded to three Li1+, one Cu1+, and one Si4+ atom to form distorted corner-sharing OLi3CuSi trigonal bipyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Cu1+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Cu2Si2O7 by Materials Project

Li2Cu2Si2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two 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 1.94–2.53 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 2.07–2.58 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with three SiO4 tetrahedra, corners with three equivalent CuO4 trigonal pyramids, an edgeedge with one CuO6 octahedra, and edges with two equivalent SiO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.95–2.50 Å. In the second Cu2+ site, Cu2+ is bonded to four O2- atoms to form distorted CuO4 trigonal pyramids that share corners with three equivalent CuO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–79°. There are a spread of Cu–O bond distances ranging from 1.92–2.14 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CuO6 octahedra, a cornercorner with one SiO4 tetrahedra, corners with two equivalent CuO4 trigonal pyramids, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent CuO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with two equivalent CuO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 37–58°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Cu2+, and two Si4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cu2+, and one Si4+ atom. In the third O2- site, O2- is bonded to three Cu2+ and one Si4+ atom to form distorted OCu3Si tetrahedra that share a cornercorner with one OLi2CuSi tetrahedra and an edgeedge with one OCu3Si tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cu2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded to two Li1+, one Cu2+, and one Si4+ atom to form corner-sharing OLi2CuSi tetrahedra. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cu2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Cu2+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2CuSiO4 by Materials Project

Li2CuSiO4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two 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 2.00–2.39 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with four equivalent SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–1.96 Å. Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–2.27 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Cu2+, and one Si4+ atom. In the second O2- site, O2- is bonded to three Li1+ and one Si4+ atom to form distorted corner-sharing OLi3Si tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cu2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cu2+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2CuSiO4 by Materials Project

Li2CuSiO4 crystallizes in the monoclinic P2_1/c 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 LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with four equivalent SiO4 tetrahedra. There is three shorter (1.98 Å) and one longer (2.00 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.21 Å. Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.89–2.14 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and one Si4+ atom to form distorted OLi3Si tetrahedra that share corners with four OLi3Si tetrahedra, corners with two equivalent OLi2CuSi trigonal pyramids, an edgeedge with one OLi2CuSi tetrahedra, and an edgeedge with one OLi2CuSi trigonal pyramid. In the second O2- site, O2- is bonded to two Li1+, one Cu2+, and one Si4+ atom to form distorted OLi2CuSi tetrahedra that share corners with two equivalent OLi3Si tetrahedra, corners with four equivalent OLi2CuSi trigonal pyramids, and an edgeedge with one OLi3Si tetrahedra. In the third O2- site, O2- is bonded to two Li1+, one Cu2+, and one Si4+ atom to form a mixture of distorted corner and edge-sharing OLi2CuSi trigonal pyramids. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Cu2+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4CuSi2O7 by Materials Project

Li4CuSi2O7 is Stannite-like structured and crystallizes in the monoclinic Cc 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 LiO4 tetrahedra that share a cornercorner with one CuO4 tetrahedra, corners with five SiO4 tetrahedra, and corners with six LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.16 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent CuO4 tetrahedra, corners with four SiO4 tetrahedra, and corners with six LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.01 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent CuO4 tetrahedra, corners with four SiO4 tetrahedra, and corners with five LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.11 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent CuO4 tetrahedra, corners with five LiO4 tetrahedra, and corners with five SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.18 Å. Cu2+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with four SiO4 tetrahedra and corners with eight LiO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.96–1.99 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CuO4 tetrahedra, a cornercorner with one SiO4 tetrahedra, and corners with ten LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.73 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, corners with three equivalent CuO4 tetrahedra, and corners with eight LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.70 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and one Si4+ atom to form distorted corner-sharing OLi3Si tetrahedra. In the second O2- site, O2- is bonded to two Li1+, one Cu2+, and one Si4+ atom to form distorted corner-sharing OLi2CuSi tetrahedra. In the third O2- site, O2- is bonded to two Li1+, one Cu2+, and one Si4+ atom to form distorted corner-sharing OLi2CuSi tetrahedra. In the fourth O2- site, O2- is bonded to two Li1+, one Cu2+, and one Si4+ atom to form corner-sharing OLi2CuSi tetrahedra. In the fifth O2- site, O2- is bonded to two Li1+, one Cu2+, and one Si4+ atom to form corner-sharing OLi2CuSi tetrahedra. In the sixth O2- site, O2- is bonded to two Li1+ and two Si4+ atoms to form corner-sharing OLi2Si2 tetrahedra. In the seventh O2- site, O2- is bonded to three Li1+ and one Si4+ atom to form corner-sharing OLi3Si tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Cu4Si4O13 by Materials Project

Li2Cu4Si4O13 is Chalcostibite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two 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 1.94–2.26 Å. 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 1.89–2.14 Å. There are four inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.04 Å. In the second Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–2.11 Å. In the third Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.89–2.26 Å. In the fourth Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–2.78 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Cu2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Cu2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Cu2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu2+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Cu2+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu2+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu2+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, two Cu2+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Cu2Si4O11 by Materials Project

Li2Cu2Si4O11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.64 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 1.98–2.23 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six SiO4 tetrahedra and an edgeedge with one CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.94–2.60 Å. In the second Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.72 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Si–O bond distances ranging from 1.59–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent CuO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–68°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent CuO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–70°. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+, one Cu2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Li1+, one Cu2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Cu2+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Cu2+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Cu2+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Cu2+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Cu(Si2O5)2 by Materials Project

Li2Cu(Si2O5)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.05 Å) and two longer (2.08 Å) Li–O bond lengths. 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 2.12–2.59 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.18–2.72 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.37 Å) and two longer (2.59 Å) Li–O bond lengths. Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–1.99 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded to two Li1+, one Cu2+, and one Si4+ atom to form a mixture of distorted corner and edge-sharing OLi2CuSi trigonal pyramids. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the seventh O2- site, O2- is bonded to two Li1+, one Cu2+, and one Si4+ atom to form a mixture of distorted corner and edge-sharing OLi2CuSi tetrahedra. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Cu2+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Si4+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu2+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Cu2Si8O19 by Materials Project

Li2Cu2Si8O19 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.09 Å) and one longer (2.18 Å) Li–O bond lengths. Cu2+ is bonded to four O2- atoms to form CuO4 trigonal pyramids that share corners with four SiO4 tetrahedra and corners with two equivalent CuO4 trigonal pyramids. There are a spread of Cu–O bond distances ranging from 1.93–2.06 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.64 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two SiO4 tetrahedra and corners with three equivalent CuO4 trigonal pyramids. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three SiO4 tetrahedra and a cornercorner with one CuO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a distorted tetrahedral geometry to two equivalent Li1+ and two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu2+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCu3(SiO3)2 by Materials Project

LiCu3(SiO3)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share edges with six equivalent SiO6 octahedra. There are four shorter (2.03 Å) and two longer (2.04 Å) Li–O bond lengths. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.89 Å. In the second Cu1+ site, Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.88 Å. Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share edges with three equivalent LiO6 octahedra and edges with three equivalent SiO6 octahedra. All Si–O bond lengths are 1.81 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, one Cu1+, and two equivalent Si4+ atoms to form a mixture of distorted edge and corner-sharing OLiCuSi2 trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+, one Cu1+, and two equivalent Si4+ atoms to form a mixture of distorted edge and corner-sharing OLiCuSi2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Cu(Si2O5)2 by Materials Project

Li2Cu(Si2O5)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.09 Å. In the second Li1+ site, Li1+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.07 Å. Cu2+ is bonded to four O2- atoms to form distorted CuO4 trigonal pyramids that share corners with four SiO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.89–2.15 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three SiO4 tetrahedra and a cornercorner with one CuO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three SiO4 tetrahedra and a cornercorner with one CuO4 trigonal pyramid. There is one shorter (1.62 Å) and three longer (1.64 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three SiO4 tetrahedra and a cornercorner with one CuO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three SiO4 tetrahedra and a cornercorner with one CuO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Cu2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cu2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Li1+, one Cu2+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two Si4+ atoms.

36 MATERIALS SCIENCE↗