cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1289152
title: Materials Data on Pr3GaO6 by Materials Project

description: Pr3GaO6 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to seven O2- atoms to form distorted PrO7 pentagonal bipyramids that share a cornercorner with one PrO7 hexagonal pyramid, corners with four equivalent PrO7 pentagonal bipyramids, corners with three equivalent GaO4 tetrahedra, edges with three equivalent PrO7 hexagonal pyramids, edges with two equivalent PrO7 pentagonal bipyramids, an edgeedge with one GaO4 tetrahedra, and a faceface with one PrO7 pentagonal bipyramid. There are a spread of Pr–O bond distances ranging from 2.33–2.72 Å. In the second Pr3+ site, Pr3+ is bonded to seven O2- atoms to form distorted PrO7 hexagonal pyramids that share corners with two equivalent PrO7 pentagonal bipyramids, a cornercorner with one GaO4 tetrahedra, edges with two equivalent PrO7 hexagonal pyramids, edges with six equivalent PrO7 pentagonal bipyramids, and an edgeedge with one GaO4 tetrahedra. There are a spread of Pr–O bond distances ranging from 2.40–2.58 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one PrO7 hexagonal pyramid, corners with six equivalent PrO7 pentagonal bipyramids, an edgeedge with one PrO7 hexagonal pyramid, and edges with two equivalent PrO7 pentagonal bipyramids. There is one shorter (1.87 Å) and three longer (1.90 Å) Ga–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pr3+ atoms to form OPr4 tetrahedra that share corners with two equivalent OPr4 tetrahedra, corners with six equivalent OPr3Ga trigonal pyramids, edges with three equivalent OPr4 tetrahedra, and an edgeedge with one OPr3Ga trigonal pyramid. In the second O2- site, O2- is bonded to three Pr3+ and one Ga3+ atom to form distorted OPr3Ga trigonal pyramids that share corners with six equivalent OPr4 tetrahedra, corners with two equivalent OPr3Ga trigonal pyramids, an edgeedge with one OPr4 tetrahedra, and an edgeedge with one OPr3Ga trigonal pyramid. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Pr3+ and one Ga3+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Ga3+ atom.
DOI: 10.17188/1289153
title: Materials Data on La2Se2O by Materials Project

description: La2Se2O crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 1-coordinate geometry to six Se2- and one O2- atom. There are a spread of La–Se bond distances ranging from 3.00–3.16 Å. The La–O bond length is 2.42 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to three Se2- and three equivalent O2- atoms. There are a spread of La–Se bond distances ranging from 3.06–3.19 Å. There are one shorter (2.44 Å) and two longer (2.47 Å) La–O bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to five La3+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four La3+ atoms. O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra.
DOI: 10.17188/1289154
title: Materials Data on CeTh3O8 by Materials Project

description: Th3CeO8 is Fluorite-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.42 Å) and two longer (2.43 Å) Th–O bond lengths. In the second Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.42 Å) and four longer (2.43 Å) Th–O bond lengths. Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Ce–O bond lengths are 2.40 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Th4+ atoms to form a mixture of corner and edge-sharing OTh4 tetrahedra. In the second O2- site, O2- is bonded to three Th4+ and one Ce4+ atom to form a mixture of corner and edge-sharing OCeTh3 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Th4+ and two equivalent Ce4+ atoms to form a mixture of corner and edge-sharing OCe2Th2 tetrahedra.
DOI: 10.17188/1289155
title: Materials Data on LiCuS by Materials Project

description: LiCuS is Matlockite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to five equivalent S2- atoms to form distorted LiS5 square pyramids that share corners with four equivalent LiS5 square pyramids, corners with twelve equivalent CuS4 tetrahedra, edges with eight equivalent LiS5 square pyramids, and edges with four equivalent CuS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.47–2.69 Å. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with twelve equivalent LiS5 square pyramids, corners with four equivalent CuS4 tetrahedra, edges with four equivalent LiS5 square pyramids, and edges with four equivalent CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.38–2.47 Å. S2- is bonded in a 9-coordinate geometry to five equivalent Li1+ and four equivalent Cu1+ atoms.
DOI: 10.17188/1289156
title: Materials Data on Tm2Sb2O7 by Materials Project

description: Tm2Sb2O7 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. there are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six O2- atoms to form distorted TmO6 octahedra that share corners with six SbO6 octahedra and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 57–67°. There are a spread of Tm–O bond distances ranging from 2.25–2.33 Å. In the second Tm3+ site, Tm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tm–O bond distances ranging from 2.29–2.44 Å. There are two inequivalent Sb4+ sites. In the first Sb4+ site, Sb4+ is bonded to six O2- atoms to form distorted SbO6 octahedra that share corners with two equivalent TmO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with two equivalent TmO6 octahedra. The corner-sharing octahedra tilt angles range from 57–67°. There are a spread of Sb–O bond distances ranging from 2.18–2.61 Å. In the second Sb4+ site, Sb4+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four equivalent TmO6 octahedra and corners with six SbO6 octahedra. The corner-sharing octahedra tilt angles range from 1–66°. There are a spread of Sb–O bond distances ranging from 1.92–2.01 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Tm3+ and two Sb4+ atoms. In the second O2- site, O2- is bonded to three Tm3+ and one Sb4+ atom to form a mixture of edge and corner-sharing OTm3Sb tetrahedra. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Tm3+ and two Sb4+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Sb4+ atoms.
DOI: 10.17188/1289157
title: Materials Data on Cu2OF2 by Materials Project

description: Cu2OF2 is Ilmenite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to two O2- and four F1- atoms to form a mixture of distorted corner, edge, and face-sharing CuO2F4 octahedra. The corner-sharing octahedra tilt angles range from 41–68°. There is one shorter (1.96 Å) and one longer (2.00 Å) Cu–O bond length. There are a spread of Cu–F bond distances ranging from 1.99–2.42 Å. In the second Cu2+ site, Cu2+ is bonded to two O2- and four F1- atoms to form a mixture of distorted corner, edge, and face-sharing CuO2F4 octahedra. The corner-sharing octahedra tilt angles range from 40–75°. There is one shorter (1.92 Å) and one longer (1.99 Å) Cu–O bond length. There are a spread of Cu–F bond distances ranging from 2.02–2.29 Å. In the third Cu2+ site, Cu2+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of distorted corner, edge, and face-sharing CuO2F4 octahedra. The corner-sharing octahedra tilt angles range from 40–68°. There is one shorter (1.92 Å) and one longer (1.98 Å) Cu–O bond length. There are a spread of Cu–F bond distances ranging from 1.98–2.56 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Cu2+ atoms to form distorted edge-sharing OCu4 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to four Cu2+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to four Cu2+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to four Cu2+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to four Cu2+ atoms.
DOI: 10.17188/1289158
title: Materials Data on Bi4O3F7 by Materials Project

description: Bi4O3F7 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Bi+3.25+ sites. In the first Bi+3.25+ site, Bi+3.25+ is bonded in a 8-coordinate geometry to three O2- and five F1- atoms. There are one shorter (2.28 Å) and two longer (2.46 Å) Bi–O bond lengths. There are a spread of Bi–F bond distances ranging from 2.38–2.73 Å. In the second Bi+3.25+ site, Bi+3.25+ is bonded in a 7-coordinate geometry to three O2- and four F1- atoms. There are one shorter (2.31 Å) and two longer (2.47 Å) Bi–O bond lengths. There are a spread of Bi–F bond distances ranging from 2.43–2.46 Å. In the third Bi+3.25+ site, Bi+3.25+ is bonded in a 9-coordinate geometry to two O2- and seven F1- atoms. There are one shorter (2.53 Å) and one longer (2.57 Å) Bi–O bond lengths. There are a spread of Bi–F bond distances ranging from 2.24–2.59 Å. In the fourth Bi+3.25+ site, Bi+3.25+ is bonded in a distorted body-centered cubic geometry to four O2- and four F1- atoms. There are two shorter (2.27 Å) and two longer (2.44 Å) Bi–O bond lengths. There are two shorter (2.36 Å) and two longer (2.53 Å) Bi–F bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi+3.25+ atoms to form distorted OBi4 tetrahedra that share corners with two equivalent OBi4 tetrahedra and corners with two equivalent FBi4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Bi+3.25+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Bi+3.25+ atoms. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded to four Bi+3.25+ atoms to form distorted FBi4 tetrahedra that share corners with two equivalent OBi4 tetrahedra and corners with two equivalent FBi4 tetrahedra. In the second F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.25+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.25+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to three Bi+3.25+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Bi+3.25+ atoms. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Bi+3.25+ atom. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to three Bi+3.25+ atoms.
DOI: 10.17188/1289159
title: Materials Data on Li2CrS4 by Materials Project

description: Li2CrS4 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 five S2- atoms to form LiS5 square pyramids that share corners with six equivalent CrS6 octahedra, corners with two equivalent SLi2CrS tetrahedra, an edgeedge with one CrS6 octahedra, and edges with four LiS5 square pyramids. The corner-sharing octahedra tilt angles range from 17–67°. There are a spread of Li–S bond distances ranging from 2.49–2.59 Å. In the second Li1+ site, Li1+ is bonded to five S2- atoms to form LiS5 square pyramids that share corners with six equivalent CrS6 octahedra, corners with two equivalent SLi2CrS tetrahedra, an edgeedge with one CrS6 octahedra, and edges with four LiS5 square pyramids. The corner-sharing octahedra tilt angles range from 17–67°. There are a spread of Li–S bond distances ranging from 2.49–2.58 Å. Cr6+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with twelve LiS5 square pyramids, corners with two SLi2CrS tetrahedra, edges with two equivalent CrS6 octahedra, and edges with two LiS5 square pyramids. There are a spread of Cr–S bond distances ranging from 2.37–2.39 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three Li1+ and two equivalent Cr6+ atoms to form distorted SLi3Cr2 trigonal bipyramids that share corners with eight SLi2CrS tetrahedra, corners with two equivalent SLi3Cr2 trigonal bipyramids, an edgeedge with one SLi2CrS tetrahedra, and edges with five SLi3Cr2 trigonal bipyramids. In the second S2- site, S2- is bonded to two equivalent Li1+, one Cr6+, and one S2- atom to form distorted SLi2CrS tetrahedra that share a cornercorner with one CrS6 octahedra, corners with two equivalent LiS5 square pyramids, corners with three SLi2CrS tetrahedra, corners with eight SLi3Cr2 trigonal bipyramids, and an edgeedge with one SLi3Cr2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 66°. The S–S bond length is 2.02 Å. In the third S2- site, S2- is bonded to two equivalent Li1+, one Cr6+, and one S2- atom to form distorted SLi2CrS tetrahedra that share a cornercorner with one CrS6 octahedra, corners with two equivalent LiS5 square pyramids, corners with three SLi2CrS tetrahedra, corners with eight SLi3Cr2 trigonal bipyramids, and an edgeedge with one SLi3Cr2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 66°. In the fourth S2- site, S2- is bonded to three Li1+ and two equivalent Cr6+ atoms to form distorted SLi3Cr2 trigonal bipyramids that share corners with eight SLi2CrS tetrahedra, corners with two equivalent SLi3Cr2 trigonal bipyramids, an edgeedge with one SLi2CrS tetrahedra, and edges with five SLi3Cr2 trigonal bipyramids.
DOI: 10.17188/1289160
title: Materials Data on YZr5O11 by Materials Project

description: YZr5O11 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Y3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.24–2.38 Å. There are five inequivalent Zr+3.80+ sites. In the first Zr+3.80+ site, Zr+3.80+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.43 Å. In the second Zr+3.80+ site, Zr+3.80+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.05–2.56 Å. In the third Zr+3.80+ site, Zr+3.80+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.47 Å. In the fourth Zr+3.80+ site, Zr+3.80+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.12–2.36 Å. In the fifth Zr+3.80+ site, Zr+3.80+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.59 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+ and two equivalent Zr+3.80+ atoms. In the second O2- site, O2- is bonded to four Zr+3.80+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the third O2- site, O2- is bonded to one Y3+ and three Zr+3.80+ atoms to form distorted OYZr3 tetrahedra that share corners with twelve OZr4 tetrahedra and edges with two OYZr3 tetrahedra. In the fourth O2- site, O2- is bonded to one Y3+ and three Zr+3.80+ atoms to form distorted OYZr3 tetrahedra that share corners with four OZr4 tetrahedra and edges with five OYZr3 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Zr+3.80+ atoms. In the sixth O2- site, O2- is bonded to one Y3+ and three Zr+3.80+ atoms to form distorted OYZr3 tetrahedra that share corners with seven OZr4 tetrahedra and edges with three OYZr3 tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Zr+3.80+ atoms. In the eighth O2- site, O2- is bonded to four Zr+3.80+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to four Zr+3.80+ atoms. In the tenth O2- site, O2- is bonded to two equivalent Y3+ and two Zr+3.80+ atoms to form a mixture of distorted edge and corner-sharing OY2Zr2 tetrahedra. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to four Zr+3.80+ atoms.
DOI: 10.17188/1289161
title: Materials Data on LiCuO2 by Materials Project

description: LiCuO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four 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 a spread of Li–O bond distances ranging from 2.01–2.38 Å. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.14 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent LiO4 tetrahedra and a cornercorner with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.91–2.01 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent LiO5 trigonal bipyramids and corners with two equivalent LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.94–2.04 Å. There are four inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.83–1.86 Å. In the second Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–1.88 Å. In the third Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There is three shorter (1.84 Å) and one longer (1.87 Å) Cu–O bond length. In the fourth Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–1.87 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Cu3+ atoms. In the second O2- site, O2- is bonded to three Li1+ and two Cu3+ atoms to form distorted OLi3Cu2 trigonal bipyramids that share a cornercorner with one OLi2Cu2 tetrahedra and an edgeedge with one OLi3Cu2 trigonal bipyramid. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Cu3+ atoms. In the fourth O2- site, O2- is bonded to two Li1+ and two Cu3+ atoms to form a mixture of distorted edge and corner-sharing OLi2Cu2 tetrahedra. In the fifth O2- site, O2- is bonded in a see-saw-like geometry to two Li1+ and two Cu3+ atoms. In the sixth O2- site, O2- is bonded in a T-shaped geometry to one Li1+ and two Cu3+ atoms. In the seventh O2- site, O2- is bonded to three Li1+ and two Cu3+ atoms to form OLi3Cu2 trigonal bipyramids that share a cornercorner with one OLi2Cu2 tetrahedra, an edgeedge with one OLi2Cu2 tetrahedra, and an edgeedge with one OLi3Cu2 trigonal bipyramid. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Cu3+ atoms.
DOI: 10.17188/1289162
title: Materials Data on Mg(GaO2)2 by Materials Project

description: MgGa2O4 is Spinel-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three equivalent MgO6 octahedra and corners with nine equivalent GaO6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There is three shorter (1.96 Å) and one longer (1.99 Å) Mg–O bond length. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent GaO4 tetrahedra, and edges with six equivalent GaO6 octahedra. There are three shorter (2.05 Å) and three longer (2.09 Å) Mg–O bond lengths. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent GaO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with four equivalent GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.96–2.09 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three equivalent MgO6 octahedra and corners with nine equivalent GaO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There is three shorter (1.91 Å) and one longer (1.97 Å) Ga–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two equivalent Ga3+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three equivalent Ga3+ atoms. In the third O2- site, O2- is bonded to four Ga3+ atoms to form a mixture of distorted corner and edge-sharing OGa4 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Mg2+ and three Ga3+ atoms to form a mixture of distorted corner and edge-sharing OMgGa3 trigonal pyramids.
DOI: 10.17188/1289163
title: Materials Data on Li(CuO)3 by Materials Project

description: LiCu3O3 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. 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 (2.13 Å) Li–O bond lengths. There are three inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded in a linear geometry to two equivalent 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 rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.99 Å. In the third Cu+1.67+ site, Cu+1.67+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.98 Å. There are two 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 equivalent OLi2Cu3 trigonal bipyramids, and edges with four equivalent OLi2Cu3 trigonal bipyramids. In the second O2- site, O2- is bonded to one Li1+ and four equivalent Cu+1.67+ atoms to form distorted 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.