cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1288820
title: Materials Data on Ba2In2O5 by Materials Project

description: Ba2In2O5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.04 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.05 Å. In3+ is bonded to five O2- atoms to form corner-sharing InO5 trigonal bipyramids. There are a spread of In–O bond distances ranging from 2.11–2.23 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two equivalent In3+ atoms to form distorted OBa4In2 octahedra that share corners with six OBa4In2 octahedra, corners with four equivalent OBa2In2 tetrahedra, edges with four equivalent OBa4In2 octahedra, and edges with four equivalent OBa2In2 tetrahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the second O2- site, O2- is bonded to two Ba2+ and two equivalent In3+ atoms to form distorted OBa2In2 tetrahedra that share corners with four OBa4In2 octahedra, corners with four equivalent OBa2In2 tetrahedra, and edges with four OBa4In2 octahedra. The corner-sharing octahedra tilt angles range from 62–72°. In the third O2- site, O2- is bonded to four Ba2+ and two equivalent In3+ atoms to form distorted OBa4In2 octahedra that share corners with six OBa4In2 octahedra, corners with four equivalent OBa2In2 tetrahedra, edges with four equivalent OBa4In2 octahedra, and edges with four equivalent OBa2In2 tetrahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent In3+ atoms.
DOI: 10.17188/1288821
title: Materials Data on LiCuF2 by Materials Project

description: LiCuF2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to five F1- atoms to form a mixture of edge and corner-sharing LiF5 trigonal bipyramids. There are a spread of Li–F bond distances ranging from 1.92–2.05 Å. Cu1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.85 Å) and one longer (1.88 Å) Cu–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Cu1+ atom. In the second F1- site, F1- is bonded in a rectangular see-saw-like geometry to three equivalent Li1+ and one Cu1+ atom.
DOI: 10.17188/1288822
title: Materials Data on PH2NF2 by Materials Project

description: PNH2F2 is alpha La structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four phosphoramidous difluoride molecules. P5+ is bonded in a distorted trigonal non-coplanar geometry to one N3- and two F1- atoms. The P–N bond length is 1.66 Å. There is one shorter (1.62 Å) and one longer (1.66 Å) P–F bond length. N3- is bonded in a 3-coordinate geometry to one P5+ and two H atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one N3- atom. In the second H site, H is bonded in a single-bond geometry to one N3- atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one P5+ atom.
DOI: 10.17188/1288823
title: Materials Data on Li2Cu2F5 by Materials Project

description: Li2Cu2F5 is beta indium sulfide-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 to six F1- atoms to form edge-sharing LiF6 octahedra. There are a spread of Li–F bond distances ranging from 1.99–2.27 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form edge-sharing LiF6 octahedra. There are a spread of Li–F bond distances ranging from 1.98–2.10 Å. There are two inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded in a distorted T-shaped geometry to three F1- atoms. There is two shorter (1.85 Å) and one longer (2.07 Å) Cu–F bond length. In the second Cu+1.50+ site, Cu+1.50+ is bonded in a distorted T-shaped geometry to three F1- atoms. There are a spread of Cu–F bond distances ranging from 1.85–1.98 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded to three Li1+ and one Cu+1.50+ atom to form corner-sharing FLi3Cu trigonal pyramids. In the second F1- site, F1- is bonded in a rectangular see-saw-like geometry to three equivalent Li1+ and one Cu+1.50+ atom. In the third F1- site, F1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Cu+1.50+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Cu+1.50+ atom. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Cu+1.50+ atoms.
DOI: 10.17188/1288824
title: Materials Data on LiAgF3 by Materials Project

description: LiAgF3 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 five F1- atoms. There are a spread of Li–F bond distances ranging from 1.94–2.56 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.94–2.55 Å. There are four inequivalent Ag2+ sites. In the first Ag2+ site, Ag2+ is bonded in a distorted square co-planar geometry to six F1- atoms. There are a spread of Ag–F bond distances ranging from 2.09–2.74 Å. In the second Ag2+ site, Ag2+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Ag–F bond distances ranging from 2.17–2.47 Å. In the third Ag2+ site, Ag2+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Ag–F bond distances ranging from 2.17–2.48 Å. In the fourth Ag2+ site, Ag2+ is bonded in a distorted square co-planar geometry to six F1- atoms. There are a spread of Ag–F bond distances ranging from 2.09–2.74 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two Ag2+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Ag2+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Ag2+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Ag2+ atoms. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two Ag2+ atoms. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Ag2+ atoms.
DOI: 10.17188/1288825
title: Materials Data on Na6SbO5 by Materials Project

description: Na6SbO5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.46–2.57 Å. In the second Na site, Na is bonded to four equivalent O atoms to form distorted NaO4 tetrahedra that share corners with four equivalent SbO5 square pyramids and edges with two equivalent NaO4 tetrahedra. There are two shorter (2.32 Å) and two longer (2.33 Å) Na–O bond lengths. In the third Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.32–2.73 Å. Sb is bonded to five O atoms to form distorted SbO5 square pyramids that share corners with eight equivalent NaO4 tetrahedra. There are one shorter (2.02 Å) and four longer (2.11 Å) Sb–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to four Na and one Sb atom. In the second O site, O is bonded to six Na and one Sb atom to form a mixture of distorted edge, corner, and face-sharing ONa6Sb pentagonal bipyramids.
DOI: 10.17188/1288826
title: Materials Data on Li2CuF4 by Materials Project

description: Li2CuF4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six equivalent LiF6 octahedra, edges with four equivalent LiF6 octahedra, and edges with four equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are two shorter (2.03 Å) and four longer (2.17 Å) Li–F bond lengths. Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share edges with two equivalent CuF6 octahedra and edges with eight equivalent LiF6 octahedra. There are two shorter (1.92 Å) and four longer (2.09 Å) Cu–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four equivalent Li1+ and one Cu2+ atom to form a mixture of corner and edge-sharing FLi4Cu square pyramids. In the second F1- site, F1- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent Cu2+ atoms.
DOI: 10.17188/1288827
title: Materials Data on Y2Pb2O7 by Materials Project

description: Y2Pb2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.34 Å) and six longer (2.51 Å) Y–O bond lengths. Pb4+ is bonded to six equivalent O2- atoms to form distorted corner-sharing PbO6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Pb–O bond lengths are 2.19 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Y3+ and two equivalent Pb4+ atoms to form a mixture of corner and edge-sharing OY2Pb2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Y3+ atoms to form a mixture of corner and edge-sharing OY4 tetrahedra.
DOI: 10.17188/1288828
title: Materials Data on Ca2SiB2O7 by Materials Project

description: Ca2SiB2O7 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.60 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.40–1.59 Å. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent BO4 tetrahedra. All Si–O bond lengths are 1.66 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent B3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ca2+ and one B3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+, one B3+, and one Si4+ atom.
DOI: 10.17188/1288830
title: Materials Data on Li10Fe4S9 by Materials Project

description: Li10Fe4S9 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra, corners with eight LiS4 tetrahedra, an edgeedge with one FeS4 tetrahedra, and edges with four LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.42–2.51 Å. In the second Li1+ site, Li1+ is bonded to four equivalent S2- atoms to form LiS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra, corners with eight equivalent LiS4 tetrahedra, and edges with six LiS4 tetrahedra. There are two shorter (2.41 Å) and two longer (2.43 Å) Li–S bond lengths. Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with five equivalent FeS4 tetrahedra, corners with ten LiS4 tetrahedra, and edges with two equivalent LiS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.35–2.40 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent Li1+ and two equivalent Fe2+ atoms to form distorted SLi4Fe2 octahedra that share corners with two equivalent SLi4Fe2 octahedra, corners with two equivalent SLi6Fe pentagonal bipyramids, corners with two equivalent SFe4 tetrahedra, edges with two equivalent SLi4Fe2 octahedra, and edges with four equivalent SLi6Fe pentagonal bipyramids. The corner-sharing octahedral tilt angles are 69°. In the second S2- site, S2- is bonded to six Li1+ and one Fe2+ atom to form distorted SLi6Fe pentagonal bipyramids that share corners with two equivalent SLi4Fe2 octahedra, a cornercorner with one SFe4 tetrahedra, edges with four equivalent SLi4Fe2 octahedra, and edges with five equivalent SLi6Fe pentagonal bipyramids. The corner-sharing octahedral tilt angles are 55°. In the third S2- site, S2- is bonded to four equivalent Fe2+ atoms to form SFe4 tetrahedra that share corners with eight equivalent SLi4Fe2 octahedra and corners with four equivalent SLi6Fe pentagonal bipyramids. The corner-sharing octahedral tilt angles are 66°.
DOI: 10.17188/1288831
title: Materials Data on Li2CuSiO4 by Materials Project

description: Li2CuSiO4 is Stannite-like structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent CuO4 tetrahedra, and corners with four equivalent SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.00 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 1.96–2.05 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent CuO4 tetrahedra and corners with eight equivalent LiO4 tetrahedra. There is three shorter (1.65 Å) and one longer (1.66 Å) Si–O bond length. 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 corner-sharing OLi2CuSi tetrahedra. 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 distorted corner-sharing OLi2CuSi tetrahedra.
DOI: 10.17188/1288832
title: Materials Data on K4N2O5 by Materials Project

description: K4N2O5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to seven O2- atoms to form distorted edge-sharing KO7 pentagonal bipyramids. There are a spread of K–O bond distances ranging from 2.60–3.06 Å. In the second K1+ site, K1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.62 Å) and two longer (3.03 Å) K–O bond lengths. In the third K1+ site, K1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.62 Å) and two longer (3.03 Å) K–O bond lengths. In the fourth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.61–3.02 Å. There are two inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.28 Å. In the second N3+ site, N3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.28 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one N3+ atom. In the second O2- site, O2- is bonded to six K1+ atoms to form corner-sharing OK6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one N3+ atom.
DOI: 10.17188/1288834
title: Materials Data on LiAg2F4 by Materials Project

description: LiAg2F4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with six equivalent AgF6 octahedra and corners with four equivalent AgF4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–59°. There are a spread of Li–F bond distances ranging from 1.88–1.92 Å. There are two inequivalent Ag+1.50+ sites. In the first Ag+1.50+ site, Ag+1.50+ is bonded to six F1- atoms to form AgF6 octahedra that share corners with six equivalent LiF4 tetrahedra, corners with six equivalent AgF4 tetrahedra, and edges with two equivalent AgF6 octahedra. There are a spread of Ag–F bond distances ranging from 2.12–2.48 Å. In the second Ag+1.50+ site, Ag+1.50+ is bonded to four F1- atoms to form AgF4 tetrahedra that share corners with six equivalent AgF6 octahedra and corners with four equivalent LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 72–75°. There are a spread of Ag–F bond distances ranging from 2.32–2.39 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Ag+1.50+ atoms. In the second F1- site, F1- is bonded to one Li1+ and three Ag+1.50+ atoms to form a mixture of distorted edge and corner-sharing FLiAg3 tetrahedra. In the third F1- site, F1- is bonded to one Li1+ and three Ag+1.50+ atoms to form a mixture of distorted edge and corner-sharing FLiAg3 tetrahedra.
DOI: 10.17188/1288835
title: Materials Data on Li3Ti4O8 by Materials Project

description: Li3Ti4O8 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent TiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are two shorter (2.16 Å) and four longer (2.18 Å) Li–O bond lengths. There are two inequivalent Ti+3.25+ sites. In the first Ti+3.25+ site, Ti+3.25+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are four shorter (2.05 Å) and two longer (2.06 Å) Ti–O bond lengths. In the second Ti+3.25+ site, Ti+3.25+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share edges with six equivalent LiO6 octahedra and edges with six equivalent TiO6 octahedra. All Ti–O bond lengths are 2.01 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and three Ti+3.25+ atoms to form OLi2Ti3 square pyramids that share corners with nine equivalent OLi2Ti3 square pyramids, edges with four equivalent OLi3Ti3 octahedra, and edges with four equivalent OLi2Ti3 square pyramids. In the second O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Ti+3.25+ atoms to form OLi3Ti3 octahedra that share corners with six equivalent OLi3Ti3 octahedra and edges with twelve equivalent OLi2Ti3 square pyramids. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1288836
title: Materials Data on Li2CuS2 by Materials Project

description: Li2CuS2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.44–2.52 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.43–2.53 Å. Cu2+ is bonded in a square co-planar geometry to four S2- atoms. There are one shorter (2.31 Å) and three longer (2.32 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four Li1+ and two equivalent Cu2+ atoms to form a mixture of distorted edge and corner-sharing SLi4Cu2 pentagonal pyramids. In the second S2- site, S2- is bonded to four Li1+ and two equivalent Cu2+ atoms to form a mixture of distorted edge and corner-sharing SLi4Cu2 pentagonal pyramids.
DOI: 10.17188/1288837
title: Materials Data on LiAgF2 by Materials Project

description: LiAgF2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four equivalent LiF4 tetrahedra and corners with eight equivalent AgF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.88–1.90 Å. Ag1+ is bonded to four F1- atoms to form AgF4 tetrahedra that share corners with four equivalent AgF4 tetrahedra and corners with eight equivalent LiF4 tetrahedra. There are a spread of Ag–F bond distances ranging from 2.33–2.43 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent Ag1+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent Ag1+ atoms.
DOI: 10.17188/1288838
title: Materials Data on Li2CuSiO4 by Materials Project

description: Li2CuSiO4 is beta beryllia-derived structured and crystallizes in the orthorhombic C222_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 distorted LiO4 tetrahedra that share corners with two equivalent SiO4 tetrahedra, corners with four equivalent LiO4 tetrahedra, corners with four equivalent CuO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are two shorter (1.98 Å) and two longer (2.05 Å) Li–O bond lengths. 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 equivalent LiO4 tetrahedra, corners with four equivalent SiO4 tetrahedra, and an edgeedge with one CuO4 tetrahedra. There is two shorter (1.96 Å) and two longer (2.01 Å) Li–O bond length. 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 is two shorter (1.95 Å) and two longer (2.02 Å) Cu–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent CuO4 tetrahedra, corners with six LiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. All Si–O bond lengths are 1.65 Å. There are two 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 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.