cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1697350
title: Materials Data on Ba4Gd(CuO3)3 by Materials Project

description: Ba4Gd(CuO3)3 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. All Ba–O bond lengths are 2.90 Å. Gd3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Gd–O bond lengths are 2.25 Å. Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.85 Å) and two longer (2.05 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Gd3+, and one Cu+2.33+ atom. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Cu+2.33+ atoms to form distorted corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1697352
title: Materials Data on Lu(CuS)3 by Materials Project

description: Lu(CuS)3 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Lu(CuS)3 sheet oriented in the (0, 0, 1) direction. Lu3+ is bonded to six S2- atoms to form LuS6 octahedra that share corners with nine CuS4 tetrahedra, edges with six equivalent LuS6 octahedra, and edges with six CuS4 tetrahedra. There are three shorter (2.64 Å) and three longer (2.77 Å) Lu–S bond lengths. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with six equivalent LuS6 octahedra, corners with six equivalent CuS4 tetrahedra, edges with three equivalent LuS6 octahedra, and edges with three equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–53°. There are three shorter (2.33 Å) and one longer (2.46 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All Cu–S bond lengths are 2.21 Å. In the third Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent LuS6 octahedra, corners with six equivalent CuS4 tetrahedra, and edges with three equivalent LuS6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are one shorter (2.22 Å) and three longer (2.43 Å) Cu–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Lu3+ and four equivalent Cu1+ atoms to form distorted SLu3Cu4 pentagonal bipyramids that share corners with three equivalent SLu3Cu3 octahedra, edges with three equivalent SLu3Cu3 octahedra, and edges with nine equivalent SLu3Cu4 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 4°. In the second S2- site, S2- is bonded to three equivalent Lu3+ and three equivalent Cu1+ atoms to form distorted SLu3Cu3 octahedra that share corners with three equivalent SLu3Cu4 pentagonal bipyramids, corners with three equivalent SCu4 trigonal pyramids, edges with six equivalent SLu3Cu3 octahedra, and edges with three equivalent SLu3Cu4 pentagonal bipyramids. In the third S2- site, S2- is bonded to four Cu1+ atoms to form SCu4 trigonal pyramids that share corners with three equivalent SLu3Cu3 octahedra and corners with six equivalent SCu4 trigonal pyramids. The corner-sharing octahedral tilt angles are 65°.
DOI: 10.17188/1697353
title: Materials Data on Li2MnF4 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: 10.17188/1697354
title: Materials Data on Zn2NiPt by Materials Project

description: PtNiZn2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two PtNiZn2 ribbons oriented in the (0, 1, 0) direction. Pt is bonded in a linear geometry to two equivalent Zn atoms. Both Pt–Zn bond lengths are 2.34 Å. Ni is bonded in a linear geometry to two equivalent Zn atoms. Both Ni–Zn bond lengths are 2.28 Å. Zn is bonded in a linear geometry to one Pt and one Ni atom.
DOI: 10.17188/1697356
title: Materials Data on GaCu(WO4)2 by Materials Project

description: CuGa(WO4)2 is zeta iron carbide-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with four equivalent CuO6 octahedra, corners with four equivalent GaO6 octahedra, and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 42–57°. There are a spread of W–O bond distances ranging from 1.84–2.18 Å. Cu1+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with eight equivalent WO6 octahedra and edges with two equivalent GaO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Cu–O bond distances ranging from 2.13–2.22 Å. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with eight equivalent WO6 octahedra and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 42–52°. There are a spread of Ga–O bond distances ranging from 1.97–2.07 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one W6+, one Cu1+, and one Ga3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent W6+ and one Ga3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one W6+, one Cu1+, and one Ga3+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent W6+ and one Cu1+ atom.
DOI: 10.17188/1697358
title: Materials Data on Fe5O7F3 by Materials Project

description: Fe5O7F3 is Hydrophilite-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are three inequivalent Fe sites. In the first Fe site, Fe is bonded to four O and two equivalent F atoms to form FeO4F2 octahedra that share corners with eight FeO4F2 octahedra and edges with two FeO5F octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There is three shorter (1.95 Å) and one longer (1.97 Å) Fe–O bond length. Both Fe–F bond lengths are 2.12 Å. In the second Fe site, Fe is bonded to five O and one F atom to form a mixture of corner and edge-sharing FeO5F octahedra. The corner-sharing octahedra tilt angles range from 46–53°. All Fe–O bond lengths are 1.96 Å. The Fe–F bond length is 2.11 Å. In the third Fe site, Fe is bonded to four O and two F atoms to form a mixture of corner and edge-sharing FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There are a spread of Fe–O bond distances ranging from 1.91–2.03 Å. There are one shorter (2.08 Å) and one longer (2.10 Å) Fe–F bond lengths. There are four inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the second O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the third O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. There are two inequivalent F sites. In the first F site, F is bonded in a distorted trigonal planar geometry to three Fe atoms. In the second F site, F is bonded in a distorted trigonal planar geometry to three Fe atoms.
DOI: 10.17188/1697361
title: Materials Data on SrTb2Sc2O7 by Materials Project

description: SrTb2Sc2O7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent ScO6 octahedra. There are four shorter (2.86 Å) and eight longer (3.07 Å) Sr–O bond lengths. Tb3+ is bonded in a 1-coordinate geometry to five O2- atoms. There are one shorter (2.13 Å) and four longer (2.46 Å) Tb–O bond lengths. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with five equivalent ScO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Sc–O bond distances ranging from 2.04–2.21 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Sc3+ atoms to form a mixture of distorted edge and corner-sharing OSr4Sc2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a distorted linear geometry to one Tb3+ and one Sc3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, two equivalent Tb3+, and two equivalent Sc3+ atoms.
DOI: 10.17188/1697362
title: Materials Data on Ca4Mg13Zn29 by Materials Project

description: Ca4Mg13Zn29 is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 2-coordinate geometry to four equivalent Mg and fourteen Zn atoms. All Ca–Mg bond lengths are 3.44 Å. There are a spread of Ca–Zn bond distances ranging from 2.99–3.50 Å. In the second Ca site, Ca is bonded to six equivalent Mg and six equivalent Zn atoms to form distorted CaMg6Zn6 cuboctahedra that share edges with six equivalent ZnCa2Mg4Zn6 cuboctahedra, faces with two equivalent CaMg6Zn6 cuboctahedra, and faces with twelve equivalent ZnCaMg6Zn5 cuboctahedra. All Ca–Mg bond lengths are 3.18 Å. All Ca–Zn bond lengths are 2.79 Å. There are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 8-coordinate geometry to eight Zn atoms. There are six shorter (2.90 Å) and two longer (2.97 Å) Mg–Zn bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to one Ca, four Mg, and eleven Zn atoms. There are a spread of Mg–Mg bond distances ranging from 3.04–3.33 Å. There are a spread of Mg–Zn bond distances ranging from 2.98–3.22 Å. In the third Mg site, Mg is bonded in a 1-coordinate geometry to two equivalent Ca, one Mg, and nine Zn atoms. There are a spread of Mg–Zn bond distances ranging from 2.69–3.04 Å. There are six inequivalent Zn sites. In the first Zn site, Zn is bonded in a 11-coordinate geometry to two equivalent Ca, three Mg, and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.64–3.04 Å. In the second Zn site, Zn is bonded to two equivalent Ca, four Mg, and six Zn atoms to form distorted ZnCa2Mg4Zn6 cuboctahedra that share corners with six ZnCa2Mg4Zn6 cuboctahedra, an edgeedge with one CaMg6Zn6 cuboctahedra, edges with two equivalent ZnCa2Mg4Zn6 cuboctahedra, and faces with seven ZnCa2Mg4Zn6 cuboctahedra. All Zn–Zn bond lengths are 2.65 Å. In the third Zn site, Zn is bonded to one Ca, six Mg, and five Zn atoms to form distorted ZnCaMg6Zn5 cuboctahedra that share corners with nine ZnCa2Mg4Zn6 cuboctahedra, an edgeedge with one ZnCaMg6Zn5 cuboctahedra, faces with two equivalent CaMg6Zn6 cuboctahedra, and faces with seven ZnCa2Mg4Zn6 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.59–2.66 Å. In the fourth Zn site, Zn is bonded in a 5-coordinate geometry to three equivalent Ca, four Mg, and four Zn atoms. The Zn–Zn bond length is 2.60 Å. In the fifth Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent Ca, six equivalent Mg, and two equivalent Zn atoms. In the sixth Zn site, Zn is bonded in a 10-coordinate geometry to one Ca, four Mg, and six Zn atoms. The Zn–Zn bond length is 2.57 Å.
DOI: 10.17188/1697363
title: Materials Data on V3(O2F)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: 10.17188/1697364
title: Materials Data on Na2MnGaF7 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: 10.17188/1697365
title: Materials Data on Li4Mn7O9F7 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: 10.17188/1697367
title: Materials Data on TiCoN2 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: 10.17188/1697368
title: Materials Data on CoB10(H13O4)2 by Materials Project

description: Co(H2O)6(BH)10(H2O)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of forty boranediylradical molecules, four cobalt hexahydrate molecules, and eight water molecules.
DOI: 10.17188/1697370
title: Materials Data on Mn3SbO8 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: 10.17188/1697371
title: Materials Data on Lu4IO13 by Materials Project

description: Lu4O13I crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are three inequivalent Lu sites. In the first Lu site, Lu is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Lu–O bond distances ranging from 2.12–2.50 Å. In the second Lu site, Lu is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Lu–O bond distances ranging from 2.14–2.39 Å. In the third Lu site, Lu is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Lu–O bond distances ranging from 2.12–3.06 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Lu and one I atom. The O–I bond length is 1.80 Å. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent Lu and one I atom. The O–I bond length is 1.79 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one Lu and one I atom. The O–I bond length is 1.81 Å. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to three Lu atoms. In the fifth O site, O is bonded in a 2-coordinate geometry to two Lu and one O atom. The O–O bond length is 1.33 Å. In the sixth O site, O is bonded in a distorted T-shaped geometry to two Lu and one O atom. In the seventh O site, O is bonded in a trigonal non-coplanar geometry to three Lu atoms. In the eighth O site, O is bonded in a trigonal non-coplanar geometry to three Lu atoms. I is bonded in a tetrahedral geometry to four O atoms.
DOI: 10.17188/1697372
title: Materials Data on NaNp(HO2)2 by Materials Project

description: NaNp(HO2)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.78 Å. Np5+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing NpO7 pentagonal bipyramids. There are a spread of Np–O bond distances ranging from 1.91–2.48 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Na1+ and one Np5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Na1+, two equivalent Np5+, and one H1+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and two equivalent Np5+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Na1+, two equivalent Np5+, and one H1+ atom.
DOI: 10.17188/1697373
title: Materials Data on Li4V3P8O29 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: 10.17188/1697374
title: Materials Data on NaEuCl4 by Materials Project

description: NaEuCl4 is Baddeleyite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Na–Cl bond distances ranging from 2.84–3.35 Å. Eu3+ is bonded to seven Cl1- atoms to form edge-sharing EuCl7 pentagonal bipyramids. There are a spread of Eu–Cl bond distances ranging from 2.72–2.90 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Na1+ and one Eu3+ atom. In the second Cl1- site, Cl1- is bonded to two equivalent Na1+ and two equivalent Eu3+ atoms to form a mixture of distorted corner and edge-sharing ClNa2Eu2 trigonal pyramids. In the third Cl1- site, Cl1- is bonded to two equivalent Na1+ and two equivalent Eu3+ atoms to form a mixture of corner and edge-sharing ClNa2Eu2 tetrahedra. In the fourth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to one Na1+ and two equivalent Eu3+ atoms.
DOI: 10.17188/1697375
title: Materials Data on Gd2W2O9 by Materials Project

description: Gd2W2O9 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are three inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Gd–O bond distances ranging from 2.12–2.41 Å. In the second Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.28–2.63 Å. In the third Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.26–2.69 Å. There are three inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to five O2- atoms to form corner-sharing WO5 trigonal bipyramids. There are a spread of W–O bond distances ranging from 1.83–1.90 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 32–37°. There are a spread of W–O bond distances ranging from 1.86–2.05 Å. In the third W6+ site, W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 35–42°. There is two shorter (1.92 Å) and four longer (1.94 Å) W–O bond length. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+ and one W6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Gd3+ and one W6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W6+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Gd3+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two W6+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two W6+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three Gd3+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W6+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and one W6+ atom. In the eleventh O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms.
DOI: 10.17188/1697376
title: Materials Data on BeZnPt2 by Materials Project

description: BePt2Zn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two BePt2Zn ribbons oriented in the (1, 0, 0) direction. Be2+ is bonded in a linear geometry to two equivalent Pt2- atoms. Both Be–Pt bond lengths are 2.04 Å. Pt2- is bonded in a linear geometry to one Be2+ and one Zn2+ atom. The Pt–Zn bond length is 2.46 Å. Zn2+ is bonded in a linear geometry to two equivalent Pt2- atoms.
DOI: 10.17188/1697378
title: Materials Data on Fe3(SiO4)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: 10.17188/1697379
title: Materials Data on Li2CoO3 by Materials Project

description: Li2CoO3 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 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 a cornercorner with one LiO6 octahedra, corners with five equivalent CoO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Li–O bond distances ranging from 2.00–2.21 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent LiO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.03–2.15 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 four equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Li–O bond distances ranging from 1.99–2.21 Å. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Co–O bond distances ranging from 1.74–2.22 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two equivalent Co4+ atoms to form a mixture of edge and corner-sharing OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the second O2- site, O2- is bonded to three Li1+ and three equivalent Co4+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the third O2- site, O2- is bonded to five Li1+ and one Co4+ atom to form a mixture of edge and corner-sharing OLi5Co octahedra. The corner-sharing octahedra tilt angles range from 0–8°.