cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1272790
title: Materials Data on H8PtCN8 by Materials Project

description: PtCN8H8 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four PtCN8H8 clusters. Pt4+ is bonded in a rectangular see-saw-like geometry to four N2- atoms. There are a spread of Pt–N bond distances ranging from 2.04–2.08 Å. C4+ is bonded in a tetrahedral geometry to one N2- and three H1+ atoms. The C–N bond length is 1.48 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. There are eight inequivalent N2- sites. In the first N2- site, N2- is bonded in a single-bond geometry to one N2- atom. The N–N bond length is 1.17 Å. In the second N2- site, N2- is bonded in a distorted trigonal non-coplanar geometry to one Pt4+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the third N2- site, N2- is bonded in a linear geometry to two N2- atoms. There is one shorter (1.17 Å) and one longer (1.21 Å) N–N bond length. In the fourth N2- site, N2- is bonded in a bent 120 degrees geometry to one Pt4+ and one N2- atom. In the fifth N2- site, N2- is bonded in a single-bond geometry to one N2- atom. In the sixth N2- site, N2- is bonded in a 4-coordinate geometry to one Pt4+, one C4+, and two H1+ atoms. There is one shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. In the seventh N2- site, N2- is bonded in a bent 120 degrees geometry to one Pt4+ and one N2- atom. The N–N bond length is 1.21 Å. In the eighth N2- site, N2- is bonded in a linear geometry to two N2- atoms. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom.
DOI: 10.17188/1272791
title: Materials Data on LuAl3 by Materials Project

description: LuAl3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Lu is bonded to twelve equivalent Al atoms to form a mixture of face and corner-sharing LuAl12 cuboctahedra. There are six shorter (3.03 Å) and six longer (3.07 Å) Lu–Al bond lengths. Al is bonded in a 10-coordinate geometry to four equivalent Lu and six equivalent Al atoms. There are two shorter (2.77 Å) and four longer (2.82 Å) Al–Al bond lengths.
DOI: 10.17188/1272792
title: Materials Data on Li4Fe3Cu3(WO8)2 (SG:8) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1272793
title: Materials Data on GaN by Materials Project

description: GaN is Zincblende, Sphalerite structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ga3+ is bonded to four equivalent N3- atoms to form corner-sharing GaN4 tetrahedra. All Ga–N bond lengths are 1.97 Å. N3- is bonded to four equivalent Ga3+ atoms to form corner-sharing NGa4 tetrahedra.
DOI: 10.17188/1272794
title: Materials Data on NaCu2H2(SeO5)2 by Materials Project

description: NaCu2H2(SeO5)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded to eight O2- atoms to form distorted NaO8 hexagonal bipyramids that share corners with four equivalent SeO4 tetrahedra, edges with four equivalent CuO6 octahedra, and edges with two equivalent SeO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.56–2.77 Å. Cu+2.50+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent SeO4 tetrahedra, edges with two equivalent NaO8 hexagonal bipyramids, and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.90–2.40 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two equivalent NaO8 hexagonal bipyramids, corners with four equivalent CuO6 octahedra, and an edgeedge with one NaO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of Se–O bond distances ranging from 1.65–1.72 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Cu+2.50+, and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Cu+2.50+, and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cu+2.50+ and one H1+ atom.
DOI: 10.17188/1272795
title: Materials Data on LuOs3 by Materials Project

description: LuOs3 is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Lu3+ is bonded to twelve equivalent Os1- atoms to form a mixture of face and corner-sharing LuOs12 cuboctahedra. There are six shorter (2.85 Å) and six longer (2.86 Å) Lu–Os bond lengths. Os1- is bonded in a distorted see-saw-like geometry to four equivalent Lu3+ atoms.
DOI: 10.17188/1272796
title: Materials Data on AlAgS2 by Materials Project

description: AgAlS2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Ag1+ is bonded to four equivalent S2- atoms to form AgS4 tetrahedra that share corners with four equivalent AgS4 tetrahedra and corners with eight equivalent AlS4 tetrahedra. All Ag–S bond lengths are 2.58 Å. Al3+ is bonded to four equivalent S2- atoms to form AlS4 tetrahedra that share corners with four equivalent AlS4 tetrahedra and corners with eight equivalent AgS4 tetrahedra. All Al–S bond lengths are 2.28 Å. S2- is bonded to two equivalent Ag1+ and two equivalent Al3+ atoms to form corner-sharing SAl2Ag2 tetrahedra.
DOI: 10.17188/1272797
title: Materials Data on Tb(AlC)3 by Materials Project

description: Tb(AlC)3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tb3+ is bonded to six equivalent C4- atoms to form TbC6 octahedra that share corners with six equivalent AlC4 tetrahedra, edges with six equivalent TbC6 octahedra, and edges with six equivalent AlC4 tetrahedra. All Tb–C bond lengths are 2.57 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four C4- atoms to form AlC4 tetrahedra that share corners with three equivalent TbC6 octahedra, corners with seven equivalent AlC4 tetrahedra, and edges with three equivalent TbC6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are one shorter (2.02 Å) and three longer (2.11 Å) Al–C bond lengths. In the second Al3+ site, Al3+ is bonded in a trigonal planar geometry to three equivalent C4- atoms. All Al–C bond lengths are 1.99 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded in a 6-coordinate geometry to three equivalent Tb3+ and three equivalent Al3+ atoms. In the second C4- site, C4- is bonded to five Al3+ atoms to form corner-sharing CAl5 trigonal bipyramids.
DOI: 10.17188/1272798
title: Materials Data on CaAgBi by Materials Project

description: CaAgBi crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ca is bonded in a 12-coordinate geometry to six equivalent Ag and six equivalent Bi atoms. There are three shorter (3.18 Å) and three longer (3.76 Å) Ca–Ag bond lengths. There are three shorter (3.30 Å) and three longer (3.60 Å) Ca–Bi bond lengths. Ag is bonded in a 10-coordinate geometry to six equivalent Ca and four equivalent Bi atoms. There are three shorter (2.94 Å) and one longer (3.14 Å) Ag–Bi bond lengths. Bi is bonded in a 10-coordinate geometry to six equivalent Ca and four equivalent Ag atoms.
DOI: 10.17188/1272799
title: Materials Data on Ba3(SnP2)2 by Materials Project

description: Ba3(SnP2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six P3- atoms to form a mixture of corner and edge-sharing BaP6 octahedra. The corner-sharing octahedra tilt angles range from 2–14°. There are a spread of Ba–P bond distances ranging from 3.21–3.44 Å. In the second Ba2+ site, Ba2+ is bonded to six P3- atoms to form a mixture of corner and edge-sharing BaP6 octahedra. The corner-sharing octahedra tilt angles range from 7–14°. There are a spread of Ba–P bond distances ranging from 3.29–3.48 Å. In the third Ba2+ site, Ba2+ is bonded to six P3- atoms to form a mixture of corner and edge-sharing BaP6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Ba–P bond distances ranging from 3.27–3.50 Å. There are two inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are a spread of Sn–P bond distances ranging from 2.57–2.61 Å. In the second Sn3+ site, Sn3+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are a spread of Sn–P bond distances ranging from 2.52–2.64 Å. There are four inequivalent P3- sites. In the first P3- site, P3- is bonded to four Ba2+ and two Sn3+ atoms to form a mixture of corner and edge-sharing PBa4Sn2 octahedra. The corner-sharing octahedra tilt angles range from 8–93°. In the second P3- site, P3- is bonded to five Ba2+ and one Sn3+ atom to form a mixture of corner and edge-sharing PBa5Sn octahedra. The corner-sharing octahedra tilt angles range from 4–94°. In the third P3- site, P3- is bonded to five Ba2+ and one Sn3+ atom to form a mixture of corner and edge-sharing PBa5Sn octahedra. The corner-sharing octahedra tilt angles range from 4–82°. In the fourth P3- site, P3- is bonded to four Ba2+ and two equivalent Sn3+ atoms to form a mixture of corner and edge-sharing PBa4Sn2 octahedra. The corner-sharing octahedra tilt angles range from 7–94°.
DOI: 10.17188/1272800
title: Materials Data on RbInS2 by Materials Project

description: RbInS2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Rb–S bond distances ranging from 3.38–3.49 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Rb–S bond distances ranging from 3.39–3.56 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four S2- atoms to form corner-sharing InS4 tetrahedra. There are three shorter (2.49 Å) and one longer (2.50 Å) In–S bond lengths. In the second In3+ site, In3+ is bonded to four S2- atoms to form corner-sharing InS4 tetrahedra. There are three shorter (2.49 Å) and one longer (2.50 Å) In–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to four Rb1+ and two In3+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to four Rb1+ and two equivalent In3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two Rb1+ and two In3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two Rb1+ and two In3+ atoms. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to four Rb1+ and two equivalent In3+ atoms.
DOI: 10.17188/1272801
title: Materials Data on MgTe2O5 by Materials Project

description: MgTe2O5 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form distorted edge-sharing MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.10–2.17 Å. Te4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–2.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to four equivalent Te4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mg2+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two equivalent Te4+ atoms.
DOI: 10.17188/1272802
title: Materials Data on ScCr2Ag(H2O5)2 (SG:2) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1272803
title: Materials Data on Ti3FeSb2(PO4)6 by Materials Project

description: Ti3FeSb2(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.98 Å) and three longer (2.09 Å) Ti–O bond lengths. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.92 Å) and three longer (2.09 Å) Ti–O bond lengths. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.95 Å) and three longer (2.13 Å) Ti–O bond lengths. Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.99 Å) and three longer (2.24 Å) Fe–O bond lengths. There are two inequivalent Sb+1.50+ sites. In the first Sb+1.50+ site, Sb+1.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.21 Å) and three longer (2.50 Å) Sb–O bond lengths. In the second Sb+1.50+ site, Sb+1.50+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.34 Å) and three longer (2.42 Å) Sb–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–49°. There is two shorter (1.54 Å) and two longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 28–45°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Sb+1.50+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Sb+1.50+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Fe3+, one Sb+1.50+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Ti4+, one Sb+1.50+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom.
DOI: 10.17188/1272804
title: Materials Data on PH9AuC3S3Cl by Materials Project

description: AuC3PH9S3Cl crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight AuC3PH9S3Cl clusters. Au1- is bonded in a linear geometry to one P5+ and one Cl1- atom. The Au–P bond length is 2.27 Å. The Au–Cl bond length is 2.34 Å. There are three inequivalent C2- sites. In the first C2- site, C2- is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.82 Å. In the second C2- site, C2- is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.82 Å. In the third C2- site, C2- is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.82 Å. P5+ is bonded in a tetrahedral geometry to one Au1- and three S2- atoms. There are two shorter (2.10 Å) and one longer (2.11 Å) P–S bond lengths. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one C2- and one P5+ atom. In the second S2- site, S2- is bonded in a water-like geometry to one C2- and one P5+ atom. In the third S2- site, S2- is bonded in a water-like geometry to one C2- and one P5+ atom. Cl1- is bonded in a single-bond geometry to one Au1- atom.
DOI: 10.17188/1272805
title: Materials Data on CuH8C6(N3O)2 by Materials Project

description: CuC6H8(N3O)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one CuC6H8(N3O)2 ribbon oriented in the (0, 1, 0) direction. Cu2+ is bonded to four N3- and two equivalent O2- atoms to form CuN4O2 octahedra that share corners with two equivalent CH3O tetrahedra. All Cu–N bond lengths are 1.98 Å. Both Cu–O bond lengths are 2.39 Å. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.17 Å) and one longer (1.30 Å) C–N bond length. In the second C2+ site, C2+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.17 Å) and one longer (1.30 Å) C–N bond length. In the third C2+ site, C2+ is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one CuN4O2 octahedra. The corner-sharing octahedral tilt angles are 50°. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.43 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 150 degrees geometry to one Cu2+ and one C2+ atom. In the second N3- site, N3- is bonded in a bent 150 degrees geometry to one Cu2+ and one C2+ atom. In the third N3- site, N3- is bonded in a bent 120 degrees geometry to two C2+ atoms. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. O2- is bonded in a 2-coordinate geometry to one Cu2+, one C2+, and one H1+ atom.
DOI: 10.17188/1272806
title: Materials Data on Cu3NiH6(ClO3)2 (SG:166) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1272807
title: Materials Data on Rb(TeMo)3 by Materials Project

description: Rb(MoTe)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Rb is bonded in a 9-coordinate geometry to nine equivalent Te atoms. There are three shorter (3.76 Å) and six longer (3.81 Å) Rb–Te bond lengths. Mo is bonded in a 10-coordinate geometry to six equivalent Mo and four equivalent Te atoms. There are two shorter (2.66 Å) and four longer (2.78 Å) Mo–Mo bond lengths. There are a spread of Mo–Te bond distances ranging from 2.83–2.89 Å. Te is bonded in a 7-coordinate geometry to three equivalent Rb and four equivalent Mo atoms.
DOI: 10.17188/1272808
title: Materials Data on Cs2Cr4Cu(HO4)4 (SG:2) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1272809
title: Materials Data on Li6CuO4 by Materials Project

description: Li6CuO4 crystallizes in the orthorhombic Aea2 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 distorted LiO4 tetrahedra that share corners with two equivalent CuO4 tetrahedra, corners with twelve LiO4 tetrahedra, an edgeedge with one CuO4 tetrahedra, and edges with four LiO4 tetrahedra. There are two shorter (2.03 Å) and two longer (2.08 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent CuO4 tetrahedra, corners with twelve LiO4 tetrahedra, an edgeedge with one CuO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.03–2.08 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent CuO4 tetrahedra, corners with eight LiO4 tetrahedra, and edges with six LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.90–1.96 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent CuO4 tetrahedra, corners with twelve LiO4 tetrahedra, an edgeedge with one CuO4 tetrahedra, and edges with four LiO4 tetrahedra. There are two shorter (2.03 Å) and two longer (2.09 Å) Li–O bond lengths. Cu2+ is bonded to four O2- atoms to form distorted CuO4 tetrahedra that share corners with sixteen LiO4 tetrahedra and edges with four LiO4 tetrahedra. All Cu–O bond lengths are 1.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to six Li1+ and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OLi6Cu pentagonal bipyramids. In the second O2- site, O2- is bonded to six Li1+ and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OLi6Cu pentagonal bipyramids.