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DOE OSTI2020

Materials Data on Li(CoO2)2 by Materials Project

Li(CoO2)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with twelve CoO6 octahedra, edges with two equivalent LiO6 octahedra, and faces with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 38–59°. There are a spread of Li–O bond distances ranging from 2.01–2.36 Å. There are two inequivalent Co+3.50+ sites. In the first Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six CoO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 39–53°. There are a spread of Co–O bond distances ranging from 1.89–1.93 Å. In the second Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six CoO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–59°. There are a spread of Co–O bond distances ranging from 1.85–2.08 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co+3.50+ atoms. In the second O2- site, O2- is bonded to two equivalent Li1+ and three Co+3.50+ atoms to form distorted OLi2Co3 trigonal bipyramids that share corners with four equivalent OLi2Co3 trigonal bipyramids, corners with two equivalent OLiCo3 trigonal pyramids, edges with four OLi2Co3 trigonal bipyramids, and edges with two equivalent OLiCo3 trigonal pyramids. In the third O2- site, O2- is bonded to two equivalent Li1+ and three Co+3.50+ atoms to form distorted OLi2Co3 trigonal bipyramids that share corners with four equivalent OLi2Co3 trigonal bipyramids, corners with three equivalent OLiCo3 trigonal pyramids, edges with four OLi2Co3 trigonal bipyramids, and edges with two equivalent OLiCo3 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Li1+ and three Co+3.50+ atoms to form OLiCo3 trigonal pyramids that share corners with five OLi2Co3 trigonal bipyramids, edges with four OLi2Co3 trigonal bipyramids, and an edgeedge with one OLiCo3 trigonal pyramid.

36 MATERIALS SCIENCE↗
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Materials Data on Li(CuO)3 by Materials Project

LiCu3O3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two 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 four shorter (2.04 Å) and one longer (2.11 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with five equivalent LiO5 trigonal bipyramids and edges with four equivalent CuO5 square pyramids. There are four shorter (2.05 Å) and one longer (2.23 Å) Li–O bond lengths. There are five inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded in a linear geometry to two O2- atoms. Both Cu–O bond lengths are 1.86 Å. In the second Cu+1.67+ site, Cu+1.67+ is bonded in a distorted square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.98 Å. In the third Cu+1.67+ site, Cu+1.67+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.99 Å. In the fourth Cu+1.67+ site, Cu+1.67+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with five equivalent CuO5 square pyramids and edges with four equivalent LiO5 trigonal bipyramids. There are four shorter (1.98 Å) and one longer (2.68 Å) Cu–O bond lengths. In the fifth Cu+1.67+ site, Cu+1.67+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and three Cu+1.67+ atoms to form distorted OLi2Cu3 trigonal bipyramids that share corners with two equivalent OLiCu4 square pyramids, corners with five OLi2Cu3 trigonal bipyramids, and edges with four equivalent OLi2Cu3 trigonal bipyramids. In the second O2- site, O2- is bonded to two equivalent Li1+ and three Cu+1.67+ atoms to form distorted OLi2Cu3 trigonal bipyramids that share corners with four OCu6 octahedra, corners with five OLi2Cu3 trigonal bipyramids, and edges with four equivalent OLi2Cu3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 76–88°. In the third O2- site, O2- is bonded to six Cu+1.67+ atoms to form distorted OCu6 octahedra that share corners with four equivalent OCu6 octahedra, corners with eight equivalent OLi2Cu3 trigonal bipyramids, and edges with four equivalent OLi2Cu4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded to one Li1+ and four equivalent Cu+1.67+ atoms to form OLiCu4 square pyramids that share corners with four equivalent OLiCu4 square pyramids, corners with four equivalent OLi2Cu3 trigonal bipyramids, and edges with four equivalent OLiCu4 square pyramids. In the fifth O2- site, O2- is bonded to two equivalent Li1+ and four equivalent Cu+1.67+ atoms to form OLi2Cu4 octahedra that share corners with four equivalent OLi2Cu4 octahedra, corners with eight equivalent OLi2Cu3 trigonal bipyramids, and edges with four equivalent OCu6 octahedra. The corner-sharing octahedral tilt angles are 0°.

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Materials Data on Li(BiO2)3 by Materials Project

Li(BiO2)3 is Ilmenite-like structured and crystallizes in the cubic I2_13 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with three equivalent BiO6 octahedra, corners with three equivalent BiO6 pentagonal pyramids, edges with three equivalent BiO6 octahedra, and edges with three equivalent BiO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 55°. There are three shorter (2.09 Å) and three longer (2.70 Å) Li–O bond lengths. There are two inequivalent Bi+3.67+ sites. In the first Bi+3.67+ site, Bi+3.67+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent BiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent BiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 42–55°. There are a spread of Bi–O bond distances ranging from 2.20–2.28 Å. In the second Bi+3.67+ site, Bi+3.67+ is bonded to six O2- atoms to form distorted BiO6 pentagonal pyramids that share corners with two equivalent LiO6 octahedra, corners with four equivalent BiO6 pentagonal pyramids, edges with two equivalent LiO6 octahedra, and edges with four equivalent BiO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Bi–O bond distances ranging from 2.37–2.44 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Bi+3.67+ atoms. In the second O2- site, O2- is bonded to one Li1+ and three Bi+3.67+ atoms to form distorted corner-sharing OLiBi3 tetrahedra.

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Materials Data on Li(Bi3O5)4 by Materials Project

Li(Bi3O5)4 crystallizes in the cubic I23 space group. The structure is three-dimensional. Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with twelve equivalent BiO5 square pyramids. All Li–O bond lengths are 2.10 Å. Bi+3.25+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with eight equivalent BiO5 square pyramids, a cornercorner with one LiO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.10–2.53 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Bi+3.25+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Bi+3.25+ atoms. In the third O2- site, O2- is bonded to one Li1+ and three equivalent Bi+3.25+ atoms to form corner-sharing OLiBi3 tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Li(BiO2)2 by Materials Project

Li(BiO2)2 is Ilmenite-like structured and crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. Li1+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Li–O bond lengths are 2.01 Å. Bi+3.50+ is bonded to six equivalent O2- atoms to form a mixture of distorted corner and edge-sharing BiO6 pentagonal pyramids. There are a spread of Bi–O bond distances ranging from 2.23–2.49 Å. O2- is bonded in a 4-coordinate geometry to one Li1+ and three equivalent Bi+3.50+ atoms.

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Materials Data on Li(NiS)2 by Materials Project

Li(NiS)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with eight equivalent LiS6 octahedra, corners with ten NiS4 tetrahedra, edges with two equivalent LiS6 octahedra, edges with four NiS4 tetrahedra, and faces with two NiS4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–46°. There are a spread of Li–S bond distances ranging from 2.47–2.75 Å. There are two inequivalent Ni+1.50+ sites. In the first Ni+1.50+ site, Ni+1.50+ is bonded to four S2- atoms to form NiS4 tetrahedra that share corners with five equivalent LiS6 octahedra, corners with ten NiS4 tetrahedra, edges with two equivalent LiS6 octahedra, an edgeedge with one NiS4 tetrahedra, and a faceface with one LiS6 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There are three shorter (2.22 Å) and one longer (2.25 Å) Ni–S bond lengths. In the second Ni+1.50+ site, Ni+1.50+ is bonded to four S2- atoms to form NiS4 tetrahedra that share corners with five equivalent LiS6 octahedra, corners with ten NiS4 tetrahedra, edges with two equivalent LiS6 octahedra, an edgeedge with one NiS4 tetrahedra, and a faceface with one LiS6 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of Ni–S bond distances ranging from 2.22–2.25 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to three equivalent Li1+ and four Ni+1.50+ atoms. In the second S2- site, S2- is bonded in a 7-coordinate geometry to three equivalent Li1+ and four Ni+1.50+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Li(CoO2)2 by Materials Project

Li(CoO2)2 is Spinel-like structured and crystallizes in the tetragonal P4_322 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CoO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent CoO6 octahedra. There are a spread of Li–O bond distances ranging from 2.00–2.12 Å. There are two inequivalent Co+3.50+ sites. In the first Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent CoO4 tetrahedra, edges with two equivalent CoO6 octahedra, and edges with four equivalent LiO6 octahedra. There are a spread of Co–O bond distances ranging from 1.88–1.93 Å. In the second Co+3.50+ site, Co+3.50+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with six equivalent LiO6 octahedra and corners with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 49–61°. There is two shorter (1.79 Å) and two longer (1.86 Å) Co–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+ and two Co+3.50+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co+3.50+ atoms.

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Materials Data on Li(SiRh)2 by Materials Project

Li(RhSi)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Li1+ is bonded in a square co-planar geometry to four equivalent Si4- atoms. All Li–Si bond lengths are 2.70 Å. Rh+3.50+ is bonded in a 6-coordinate geometry to six equivalent Si4- atoms. There are two shorter (2.46 Å) and four longer (2.50 Å) Rh–Si bond lengths. Si4- is bonded in a 8-coordinate geometry to two equivalent Li1+ and six equivalent Rh+3.50+ atoms.

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Materials Data on Li(CrS2)2 by Materials Project

Li(CrS2)2 is Spinel-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with six equivalent CrS4 tetrahedra, edges with two equivalent LiS6 octahedra, and edges with four equivalent CrS6 octahedra. There are a spread of Li–S bond distances ranging from 2.52–2.54 Å. There are two inequivalent Cr+3.50+ sites. In the first Cr+3.50+ site, Cr+3.50+ is bonded to four S2- atoms to form CrS4 tetrahedra that share corners with six equivalent LiS6 octahedra and corners with six equivalent CrS6 octahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are two shorter (2.18 Å) and two longer (2.27 Å) Cr–S bond lengths. In the second Cr+3.50+ site, Cr+3.50+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six equivalent CrS4 tetrahedra, edges with two equivalent CrS6 octahedra, and edges with four equivalent LiS6 octahedra. There are two shorter (2.41 Å) and four longer (2.42 Å) Cr–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Cr+3.50+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+ and two Cr+3.50+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Li(FeS2)2 by Materials Project

Li(FeS2)2 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Li1+ is bonded to four equivalent S+1.75- atoms to form LiS4 tetrahedra that share corners with twelve equivalent FeS6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. All Li–S bond lengths are 2.35 Å. Fe3+ is bonded to six equivalent S+1.75- atoms to form FeS6 octahedra that share corners with six equivalent LiS4 tetrahedra and edges with six equivalent FeS6 octahedra. All Fe–S bond lengths are 2.30 Å. S+1.75- is bonded to one Li1+ and three equivalent Fe3+ atoms to form a mixture of distorted edge and corner-sharing SLiFe3 tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Li(TiTe2)2 by Materials Project

Li(TiTe2)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded to six Te2- atoms to form LiTe6 octahedra that share corners with twelve equivalent TiTe6 octahedra, edges with two equivalent LiTe6 octahedra, and faces with two equivalent TiTe6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are two shorter (2.88 Å) and four longer (2.91 Å) Li–Te bond lengths. Ti+3.50+ is bonded to six Te2- atoms to form TiTe6 octahedra that share corners with six equivalent LiTe6 octahedra, edges with six equivalent TiTe6 octahedra, and a faceface with one LiTe6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Ti–Te bond distances ranging from 2.78–2.82 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three equivalent Ti+3.50+ atoms. In the second Te2- site, Te2- is bonded to two equivalent Li1+ and three equivalent Ti+3.50+ atoms to form a mixture of distorted edge and corner-sharing TeLi2Ti3 trigonal bipyramids.

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Materials Data on Li(CoO2)2 by Materials Project

Li(CoO2)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 corners with nine CoO6 octahedra, edges with two equivalent LiO6 octahedra, edges with three CoO6 octahedra, and a faceface with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 11–53°. There are a spread of Li–O bond distances ranging from 2.08–2.19 Å. There are three inequivalent Co+3.50+ sites. In the first Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six equivalent CoO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of Co–O bond distances ranging from 1.83–2.12 Å. In the second Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share edges with four equivalent LiO6 octahedra and edges with six CoO6 octahedra. There is two shorter (1.85 Å) and four longer (1.92 Å) Co–O bond length. In the third Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 11–14°. There are two shorter (1.97 Å) and four longer (2.03 Å) Co–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and three equivalent Co+3.50+ atoms to form distorted OLi2Co3 trigonal bipyramids that share corners with two equivalent OLi2Co3 square pyramids, corners with five equivalent OLiCo3 trigonal pyramids, an edgeedge with one OLi2Co3 square pyramid, edges with four equivalent OLi2Co3 trigonal bipyramids, and edges with three equivalent OLiCo3 trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+ and three equivalent Co+3.50+ atoms to form OLiCo3 trigonal pyramids that share corners with two equivalent OLi2Co3 square pyramids, corners with five equivalent OLi2Co3 trigonal bipyramids, corners with two equivalent OLiCo3 trigonal pyramids, edges with three equivalent OLi2Co3 trigonal bipyramids, and edges with two equivalent OLiCo3 trigonal pyramids. In the third O2- site, O2- is bonded to two equivalent Li1+ and three Co+3.50+ atoms to form OLi2Co3 square pyramids that share corners with three equivalent OLi2Co3 square pyramids, corners with two equivalent OLi2Co3 trigonal bipyramids, corners with two equivalent OLiCo3 trigonal pyramids, edges with three equivalent OLi2Co3 square pyramids, and an edgeedge with one OLi2Co3 trigonal bipyramid. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co+3.50+ atoms.

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Materials Data on Li(BiO2)2 by Materials Project

Li(BiO2)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent BiO6 octahedra, edges with four equivalent BiO6 octahedra, and faces with two equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 39–55°. There are a spread of Li–O bond distances ranging from 2.12–2.38 Å. Bi+3.50+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with ten equivalent BiO6 octahedra, an edgeedge with one BiO6 octahedra, edges with two equivalent LiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 33–70°. There are a spread of Bi–O bond distances ranging from 2.23–2.52 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three equivalent Bi+3.50+ atoms. In the second O2- site, O2- is bonded to one Li1+ and three equivalent Bi+3.50+ atoms to form distorted corner-sharing OLiBi3 tetrahedra.

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Materials Data on Li(TiTe2)5 by Materials Project

Li(TiTe2)5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded to six Te2- atoms to form LiTe6 octahedra that share corners with twelve TiTe6 octahedra and faces with two equivalent TiTe6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Li–Te bond distances ranging from 2.82–2.84 Å. There are three inequivalent Ti+3.80+ sites. In the first Ti+3.80+ site, Ti+3.80+ is bonded to six Te2- atoms to form TiTe6 octahedra that share corners with three equivalent LiTe6 octahedra and edges with six TiTe6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Ti–Te bond distances ranging from 2.77–2.80 Å. In the second Ti+3.80+ site, Ti+3.80+ is bonded to six Te2- atoms to form TiTe6 octahedra that share corners with four equivalent LiTe6 octahedra and edges with six TiTe6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are four shorter (2.78 Å) and two longer (2.80 Å) Ti–Te bond lengths. In the third Ti+3.80+ site, Ti+3.80+ is bonded to six Te2- atoms to form TiTe6 octahedra that share a cornercorner with one LiTe6 octahedra, edges with six TiTe6 octahedra, and a faceface with one LiTe6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Ti–Te bond distances ranging from 2.78–2.83 Å. There are five inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.80+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ti+3.80+ atoms. In the third Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.80+ atoms. In the fourth Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.80+ atoms. In the fifth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ti+3.80+ atoms.

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Materials Data on Li(NiO2)5 by Materials Project

Li(NiO2)5 is beta indium sulfide-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–15°. There are a spread of Li–O bond distances ranging from 2.12–2.14 Å. There are three inequivalent Ni+3.80+ sites. In the first Ni+3.80+ site, Ni+3.80+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one LiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ni–O bond distances ranging from 1.86–1.89 Å. In the second Ni+3.80+ site, Ni+3.80+ is bonded to six O2- atoms to form NiO6 octahedra that share edges with two equivalent LiO6 octahedra and edges with six NiO6 octahedra. There is four shorter (1.87 Å) and two longer (1.88 Å) Ni–O bond length. In the third Ni+3.80+ site, Ni+3.80+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent LiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–15°. There are a spread of Ni–O bond distances ranging from 1.87–2.00 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three Ni+3.80+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ni+3.80+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Ni+3.80+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ni+3.80+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ni+3.80+ atoms.

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Materials Data on Li(CuN)3 by Materials Project

Li(CuN)3 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent N3- atoms to form corner-sharing LiN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Li–N bond lengths are 2.02 Å. Cu+2.67+ is bonded in a square co-planar geometry to four equivalent N3- atoms. All Cu–N bond lengths are 2.02 Å. N3- is bonded to two equivalent Li1+ and four equivalent Cu+2.67+ atoms to form a mixture of edge and corner-sharing NLi2Cu4 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
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Materials Data on Li(CoS2)2 by Materials Project

Li(CoS2)2 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Li1+ is bonded to four equivalent S2- atoms to form LiS4 tetrahedra that share corners with twelve equivalent CoS6 octahedra. The corner-sharing octahedra tilt angles range from 59–61°. All Li–S bond lengths are 2.35 Å. Co+3.50+ is bonded to six equivalent S2- atoms to form CoS6 octahedra that share corners with six equivalent LiS4 tetrahedra and edges with six equivalent CoS6 octahedra. All Co–S bond lengths are 2.26 Å. S2- is bonded to one Li1+ and three equivalent Co+3.50+ atoms to form a mixture of distorted edge and corner-sharing SLiCo3 tetrahedra.

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DOE OSTI2020

Materials Data on Li(NiO2)3 by Materials Project

Li(NiO2)3 is Corundum-derived structured and 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 corners with six NiO6 octahedra and edges with six NiO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are two shorter (2.07 Å) and four longer (2.15 Å) Li–O bond lengths. There are two inequivalent Ni+3.67+ sites. In the first Ni+3.67+ site, Ni+3.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with six equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There is four shorter (1.90 Å) and two longer (2.08 Å) Ni–O bond length. In the second Ni+3.67+ site, Ni+3.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ni–O bond distances ranging from 1.85–1.91 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ni+3.67+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ni+3.67+ atoms.

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