cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1291644
title: Materials Data on ThU8O18 by Materials Project

description: U8ThO18 is Fluorite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.34–2.36 Å. In the second U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.34–2.37 Å. In the third U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.33–2.37 Å. In the fourth U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.34–2.37 Å. Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Th–O bond lengths are 2.40 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the second O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the third O2- site, O2- is bonded to three U4+ and one Th4+ atom to form a mixture of edge and corner-sharing OThU3 tetrahedra. In the fourth O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the fifth O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the sixth O2- site, O2- is bonded to three U4+ and one Th4+ atom to form a mixture of edge and corner-sharing OThU3 tetrahedra. In the seventh O2- site, O2- is bonded to three U4+ and one Th4+ atom to form a mixture of edge and corner-sharing OThU3 tetrahedra. In the eighth O2- site, O2- is bonded to three U4+ and one Th4+ atom to form OThU3 tetrahedra that share corners with sixteen OU4 tetrahedra and edges with six OThU3 tetrahedra. In the ninth O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra.
DOI: 10.17188/1291645
title: Materials Data on LiSi2BiO6 by Materials Project

description: LiSi2BiO6 is Esseneite structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (1.95 Å) and two longer (2.07 Å) Li–O bond lengths. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent BiO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–66°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with two equivalent BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.22–2.64 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Si4+, and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Si4+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1291646
title: Materials Data on LiU3O8 by Materials Project

description: LiU3O8 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with two equivalent UO6 octahedra, corners with two equivalent LiO5 trigonal bipyramids, and edges with four equivalent UO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 84°. There are a spread of Li–O bond distances ranging from 2.04–2.55 Å. There are two inequivalent U5+ sites. In the first U5+ site, U5+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent UO6 octahedra, corners with four equivalent UO7 pentagonal bipyramids, corners with two equivalent LiO5 trigonal bipyramids, and edges with two equivalent UO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 12°. There are a spread of U–O bond distances ranging from 2.13–2.22 Å. In the second U5+ site, U5+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent UO6 octahedra, corners with three equivalent UO7 pentagonal bipyramids, an edgeedge with one UO6 octahedra, edges with two equivalent UO7 pentagonal bipyramids, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 32–53°. There are a spread of U–O bond distances ranging from 2.13–2.58 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a T-shaped geometry to one Li1+ and two equivalent U5+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three U5+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent U5+ atoms. In the fourth O2- site, O2- is bonded in a T-shaped geometry to one Li1+ and two equivalent U5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three U5+ atoms.
DOI: 10.17188/1291647
title: Materials Data on SmBO3 by Materials Project

description: SmBO3 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.29–2.78 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.40 Å) B–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Sm3+ and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sm3+ and one B3+ atom.
DOI: 10.17188/1291648
title: Materials Data on F2 by Materials Project

description: F2 is Cubic alpha N2-like structured and crystallizes in the orthorhombic Cmce space group. The structure is zero-dimensional and consists of four fluorine molecules. F is bonded in a single-bond geometry to one F atom. The F–F bond length is 1.43 Å.
DOI: 10.17188/1291649
title: Materials Data on Li2PdO3 by Materials Project

description: Li2PdO3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent PdO6 octahedra, edges with four equivalent PdO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are two shorter (2.08 Å) and four longer (2.20 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent PdO6 octahedra, edges with four equivalent PdO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Li–O bond distances ranging from 2.10–2.21 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent PdO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are four shorter (2.13 Å) and two longer (2.14 Å) Li–O bond lengths. Pd4+ is bonded to six O2- atoms to form PdO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent PdO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are four shorter (2.04 Å) and two longer (2.05 Å) Pd–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two equivalent Pd4+ atoms to form a mixture of edge and corner-sharing OLi4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second O2- site, O2- is bonded to four Li1+ and two equivalent Pd4+ atoms to form a mixture of edge and corner-sharing OLi4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°.
DOI: 10.17188/1291650
title: Materials Data on TmBO3 by Materials Project

description: TmBO3 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. Tm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tm–O bond distances ranging from 2.22–2.31 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.39 Å) B–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Tm3+ and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Tm3+ and one B3+ atom.
DOI: 10.17188/1291651
title: Materials Data on Li2CuSiO4 by Materials Project

description: 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.
DOI: 10.17188/1291652
title: Materials Data on PH6NO2 by Materials Project

description: NH4H2PO2 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Cmme space group. The structure is zero-dimensional and consists of four 6303-21-5 molecules and four ammonium molecules.
DOI: 10.17188/1291654
title: Materials Data on Ce4Y2O11 by Materials Project

description: Ce4Y2O11 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.29–2.48 Å. In the second Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.33–2.40 Å. Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.17–2.46 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Y3+ atoms to form a mixture of corner and edge-sharing OY4 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Ce4+ and two equivalent Y3+ atoms to form distorted OCe2Y2 tetrahedra that share corners with fourteen OCe4 tetrahedra and edges with five OCe2Y2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Ce4+ and two equivalent Y3+ atoms to form OCe2Y2 tetrahedra that share corners with twelve OCe2Y2 tetrahedra and edges with six OCe4 tetrahedra. In the fourth O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the fifth O2- site, O2- is bonded to four Ce4+ atoms to form OCe4 tetrahedra that share corners with sixteen OCe2Y2 tetrahedra and edges with six OCe4 tetrahedra. In the sixth O2- site, O2- is bonded to four equivalent Ce4+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the seventh O2- site, O2- is bonded to four equivalent Ce4+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra.
DOI: 10.17188/1291655
title: Materials Data on Na4PtO4 by Materials Project

description: Na4PtO4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with two equivalent PtO6 octahedra, edges with three equivalent PtO6 octahedra, and edges with four equivalent NaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 14°. There are three shorter (2.29 Å) and two longer (2.53 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.23–2.36 Å. Pt4+ is bonded to six O2- atoms to form PtO6 octahedra that share corners with four equivalent NaO5 trigonal bipyramids, edges with two equivalent PtO6 octahedra, and edges with six equivalent NaO5 trigonal bipyramids. There are four shorter (2.11 Å) and two longer (2.12 Å) Pt–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Pt4+ atom to form a mixture of corner and edge-sharing ONa5Pt octahedra. The corner-sharing octahedra tilt angles range from 0–13°. In the second O2- site, O2- is bonded to four Na1+ and two equivalent Pt4+ atoms to form a mixture of distorted corner and edge-sharing ONa4Pt2 octahedra. The corner-sharing octahedra tilt angles range from 0–13°.
DOI: 10.17188/1291656
title: Materials Data on TiGa2O5 by Materials Project

description: Ga2TiO5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent GaO6 octahedra, and edges with six equivalent GaO6 octahedra. The corner-sharing octahedra tilt angles range from 27–43°. There are a spread of Ti–O bond distances ranging from 1.86–2.17 Å. Ga3+ is bonded to six O2- atoms to form distorted GaO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with three equivalent GaO6 octahedra, edges with three equivalent TiO6 octahedra, and edges with three equivalent GaO6 octahedra. The corner-sharing octahedra tilt angles range from 27–60°. There are a spread of Ga–O bond distances ranging from 1.92–2.22 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Ti4+ and two equivalent Ga3+ atoms. In the second O2- site, O2- is bonded to one Ti4+ and three equivalent Ga3+ atoms to form distorted OTiGa3 trigonal pyramids that share a cornercorner with one OTi2Ga2 tetrahedra, corners with three equivalent OTiGa3 trigonal pyramids, edges with two equivalent OTi2Ga2 tetrahedra, and edges with two equivalent OTiGa3 trigonal pyramids. In the third O2- site, O2- is bonded to two equivalent Ti4+ and two equivalent Ga3+ atoms to form distorted OTi2Ga2 tetrahedra that share corners with two equivalent OTi2Ga2 tetrahedra, corners with two equivalent OTiGa3 trigonal pyramids, and edges with four equivalent OTiGa3 trigonal pyramids.
DOI: 10.17188/1291657
title: Materials Data on LiH2ClO by Materials Project

description: LiClH2O crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to two equivalent O2- and four equivalent Cl1- atoms to form distorted edge-sharing LiCl4O2 octahedra. Both Li–O bond lengths are 2.05 Å. All Li–Cl bond lengths are 2.69 Å. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two equivalent O2- and four equivalent Cl1- atoms. Both Li–O bond lengths are 2.03 Å. There are two shorter (2.56 Å) and two longer (2.95 Å) Li–Cl bond lengths. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. O2- is bonded to two Li1+ and two equivalent H1+ atoms to form distorted corner-sharing OLi2H2 tetrahedra. Cl1- is bonded in a 4-coordinate geometry to four Li1+ atoms.
DOI: 10.17188/1291658
title: Materials Data on PNO by Materials Project

description: PON1 is quartz (alpha)-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to three N3- and one O2- atom to form corner-sharing PN3O tetrahedra. There are a spread of P–N bond distances ranging from 1.57–1.59 Å. The P–O bond length is 1.66 Å. In the second P5+ site, P5+ is bonded to two N3- and two O2- atoms to form corner-sharing PN2O2 tetrahedra. There is one shorter (1.54 Å) and one longer (1.55 Å) P–N bond length. There is one shorter (1.62 Å) and one longer (1.65 Å) P–O bond length. In the third P5+ site, P5+ is bonded to one N3- and three O2- atoms to form corner-sharing PNO3 tetrahedra. The P–N bond length is 1.54 Å. There are a spread of P–O bond distances ranging from 1.57–1.59 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the second N3- site, N3- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the third N3- site, N3- is bonded in a bent 150 degrees geometry to two P5+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms.
DOI: 10.17188/1291659
title: Materials Data on AsRhO4 by Materials Project

description: RhAsO4 is Hydrophilite-derived structured and crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. Rh3+ is bonded to six O2- atoms to form RhO6 octahedra that share corners with four equivalent RhO6 octahedra, corners with four equivalent AsO6 octahedra, and edges with two equivalent AsO6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Rh–O bond distances ranging from 1.99–2.06 Å. As5+ is bonded to six O2- atoms to form AsO6 octahedra that share corners with four equivalent RhO6 octahedra, corners with four equivalent AsO6 octahedra, and edges with two equivalent RhO6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of As–O bond distances ranging from 1.85–1.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Rh3+ and two equivalent As5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Rh3+ and one As5+ atom.
DOI: 10.17188/1291660
title: Materials Data on LiCuCO3 by Materials Project

description: LiCuCO3 crystallizes in the hexagonal P-6 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 and corners with six equivalent CuO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.93–2.03 Å. Cu1+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with six equivalent LiO4 tetrahedra and edges with two equivalent CuO5 trigonal bipyramids. There are one shorter (2.15 Å) and four longer (2.23 Å) Cu–O bond lengths. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.31 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Cu1+, and one C4+ atom. In the second O2- site, O2- is bonded to two equivalent Li1+, one Cu1+, and one C4+ atom to form distorted corner-sharing OLi2CuC tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Cu1+, and one C4+ atom.
DOI: 10.17188/1291661
title: Materials Data on Sr2Bi2O5 by Materials Project

description: Sr2Bi2O5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 pentagonal pyramids that share edges with four equivalent SrO7 pentagonal bipyramids and edges with two equivalent SrO6 pentagonal pyramids. There are a spread of Sr–O bond distances ranging from 2.54–2.59 Å. In the second Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share edges with two equivalent SrO7 pentagonal bipyramids and edges with four equivalent SrO6 pentagonal pyramids. There are a spread of Sr–O bond distances ranging from 2.58–2.82 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are two shorter (2.09 Å) and one longer (2.16 Å) Bi–O bond lengths. In the second Bi3+ site, Bi3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are two shorter (2.08 Å) and one longer (2.16 Å) Bi–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+ and two Bi3+ atoms. In the second O2- site, O2- is bonded to three Sr2+ and one Bi3+ atom to form a mixture of distorted edge and corner-sharing OSr3Bi tetrahedra. In the third O2- site, O2- is bonded to three Sr2+ and one Bi3+ atom to form a mixture of distorted edge and corner-sharing OSr3Bi tetrahedra.
DOI: 10.17188/1291662
title: Materials Data on LiCuCO3 by Materials Project

description: LiCuCO3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two LiCuCO3 sheets oriented in the (0, 0, 1) direction. Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.44–2.08 Å. Cu1+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–2.13 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.55 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu1+, and one C4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu1+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu1+, and one C4+ atom.