cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1709452
title: Materials Data on Ce7Ir3 by Materials Project

description: Ce7Ir3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded in a 3-coordinate geometry to three equivalent Ir atoms. All Ce–Ir bond lengths are 2.92 Å. In the second Ce site, Ce is bonded in a distorted water-like geometry to four equivalent Ir atoms. There are two shorter (2.85 Å) and two longer (3.46 Å) Ce–Ir bond lengths. In the third Ce site, Ce is bonded in a 3-coordinate geometry to four equivalent Ir atoms. There are a spread of Ce–Ir bond distances ranging from 2.85–3.52 Å. Ir is bonded in a 6-coordinate geometry to nine Ce atoms.
DOI: 10.17188/1709453
title: Materials Data on NaY2Pb by Materials Project

description: NaY2Pb crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two NaY2Pb ribbons oriented in the (1, 0, 0) direction. Na is bonded in a linear geometry to two equivalent Y atoms. Both Na–Y bond lengths are 3.63 Å. Y is bonded in a linear geometry to one Na and one Pb atom. The Y–Pb bond length is 2.83 Å. Pb is bonded in a linear geometry to two equivalent Y atoms.
DOI: 10.17188/1709454
title: Materials Data on U2Fe3Si by Materials Project

description: U2Fe3Si is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. U is bonded in a 9-coordinate geometry to one U, nine Fe, and three equivalent Si atoms. The U–U bond length is 2.74 Å. There are a spread of U–Fe bond distances ranging from 2.78–2.92 Å. All U–Si bond lengths are 3.01 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six equivalent U, four Fe, and two equivalent Si atoms to form distorted FeU6Fe4Si2 cuboctahedra that share corners with four equivalent SiU6Fe6 cuboctahedra, corners with fourteen FeU6Fe4Si2 cuboctahedra, edges with six equivalent FeU6Fe4Si2 cuboctahedra, faces with six equivalent SiU6Fe6 cuboctahedra, and faces with twelve FeU6Fe4Si2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.55–2.58 Å. Both Fe–Si bond lengths are 2.38 Å. In the second Fe site, Fe is bonded to six equivalent U, four equivalent Fe, and two equivalent Si atoms to form distorted FeU6Fe4Si2 cuboctahedra that share corners with four equivalent SiU6Fe6 cuboctahedra, corners with fourteen FeU6Fe4Si2 cuboctahedra, edges with six equivalent FeU6Fe4Si2 cuboctahedra, faces with six equivalent SiU6Fe6 cuboctahedra, and faces with twelve equivalent FeU6Fe4Si2 cuboctahedra. Both Fe–Si bond lengths are 2.39 Å. Si is bonded to six equivalent U and six Fe atoms to form SiU6Fe6 cuboctahedra that share corners with twelve FeU6Fe4Si2 cuboctahedra, edges with six equivalent SiU6Fe6 cuboctahedra, faces with two equivalent SiU6Fe6 cuboctahedra, and faces with eighteen FeU6Fe4Si2 cuboctahedra.
DOI: 10.17188/1709456
title: Materials Data on Li7Mn4CoO12 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: 10.17188/1709457
title: Materials Data on BaSe(SO2)4 by Materials Project

description: BaS2O8Se(S)2 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of eight hydrogen sulfide molecules; four selenium molecules; and two BaS2O8 sheets oriented in the (0, 0, 1) direction. In each BaS2O8 sheet, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–2.91 Å. S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.46 Å) and one longer (1.47 Å) S–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S2+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Ba2+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S2+ atom.
DOI: 10.17188/1709458
title: Materials Data on Li6Yb17Hg9 by Materials Project

description: Li6Yb17Hg9 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Li is bonded in a 3-coordinate geometry to one Yb and three Hg atoms. The Li–Yb bond length is 3.34 Å. There are two shorter (2.76 Å) and one longer (3.10 Å) Li–Hg bond lengths. There are four inequivalent Yb sites. In the first Yb site, Yb is bonded in a 4-coordinate geometry to twelve Yb and two equivalent Hg atoms. There are four shorter (3.87 Å) and eight longer (3.98 Å) Yb–Yb bond lengths. Both Yb–Hg bond lengths are 3.95 Å. In the second Yb site, Yb is bonded in a distorted cuboctahedral geometry to twelve equivalent Li atoms. In the third Yb site, Yb is bonded in a distorted square co-planar geometry to two equivalent Yb and four equivalent Hg atoms. All Yb–Hg bond lengths are 3.27 Å. In the fourth Yb site, Yb is bonded in a 4-coordinate geometry to one Yb and four Hg atoms. There are a spread of Yb–Hg bond distances ranging from 3.13–3.27 Å. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded in a 8-coordinate geometry to four equivalent Li and five Yb atoms. In the second Hg site, Hg is bonded in a 9-coordinate geometry to one Li and eight Yb atoms.
DOI: 10.17188/1709459
title: Materials Data on Ba2LuTaO6 by Materials Project

description: Ba2LuTaO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent LuO6 octahedra, and faces with four equivalent TaO6 octahedra. All Ba–O bond lengths are 2.99 Å. Lu3+ is bonded to six equivalent O2- atoms to form LuO6 octahedra that share corners with six equivalent TaO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Lu–O bond lengths are 2.21 Å. Ta5+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent LuO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–O bond lengths are 2.02 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Lu3+, and one Ta5+ atom.
DOI: 10.17188/1709460
title: Materials Data on CaNd3Cr4O16 by Materials Project

description: CaNd3Cr4O16 is Zircon-derived structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.42 Å) and four longer (2.55 Å) Ca–O bond lengths. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.43 Å) and four longer (2.51 Å) Nd–O bond lengths. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.42–2.50 Å. There are three inequivalent Cr+5.25+ sites. In the first Cr+5.25+ site, Cr+5.25+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.72 Å) and two longer (1.74 Å) Cr–O bond length. In the second Cr+5.25+ site, Cr+5.25+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Cr–O bond lengths are 1.72 Å. In the third Cr+5.25+ site, Cr+5.25+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Cr–O bond lengths are 1.66 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+ and one Cr+5.25+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Nd3+, and one Cr+5.25+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+ and one Cr+5.25+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Nd3+, and one Cr+5.25+ atom.
DOI: 10.17188/1709461
title: Materials Data on Li(BIr)4 by Materials Project

description: Li(IrB)4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Li is bonded in a 8-coordinate geometry to eight equivalent Ir and eight equivalent B atoms. There are four shorter (2.40 Å) and four longer (2.87 Å) Li–Ir bond lengths. There are four shorter (2.44 Å) and four longer (2.76 Å) Li–B bond lengths. Ir is bonded in a 5-coordinate geometry to two equivalent Li and six equivalent B atoms. There are a spread of Ir–B bond distances ranging from 2.13–2.46 Å. B is bonded in a 9-coordinate geometry to two equivalent Li, six equivalent Ir, and one B atom. The B–B bond length is 1.75 Å.
DOI: 10.17188/1709463
title: Materials Data on InCuRh2 by Materials Project

description: Rh2CuIn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Rh2CuIn ribbons oriented in the (1, 0, 0) direction. Rh is bonded in a linear geometry to one Cu and one In atom. The Rh–Cu bond length is 2.40 Å. The Rh–In bond length is 2.56 Å. Cu is bonded in a linear geometry to two equivalent Rh atoms. In is bonded in a linear geometry to two equivalent Rh atoms.
DOI: 10.17188/1709464
title: Materials Data on Li4Cr3Co3(SbO8)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: 10.17188/1709465
title: Materials Data on Dy3Ni19B10 by Materials Project

description: DyDy2Ni19B10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of two dysprosium molecules and one Dy2Ni19B10 framework. In the Dy2Ni19B10 framework, Dy3+ is bonded in a 6-coordinate geometry to six B3- atoms. There are a spread of Dy–B bond distances ranging from 2.77–2.91 Å. There are seven inequivalent Ni+1.11+ sites. In the first Ni+1.11+ site, Ni+1.11+ is bonded in a square co-planar geometry to four equivalent B3- atoms. All Ni–B bond lengths are 2.26 Å. In the second Ni+1.11+ site, Ni+1.11+ is bonded in a 4-coordinate geometry to four B3- atoms. There are two shorter (2.04 Å) and two longer (2.12 Å) Ni–B bond lengths. In the third Ni+1.11+ site, Ni+1.11+ is bonded in a distorted rectangular see-saw-like geometry to four B3- atoms. There are two shorter (2.08 Å) and two longer (2.30 Å) Ni–B bond lengths. In the fourth Ni+1.11+ site, Ni+1.11+ is bonded in a 4-coordinate geometry to four B3- atoms. There are two shorter (2.03 Å) and two longer (2.12 Å) Ni–B bond lengths. In the fifth Ni+1.11+ site, Ni+1.11+ is bonded to four B3- atoms to form a mixture of distorted corner, edge, and face-sharing NiB4 tetrahedra. There are a spread of Ni–B bond distances ranging from 2.12–2.33 Å. In the sixth Ni+1.11+ site, Ni+1.11+ is bonded to four B3- atoms to form a mixture of corner, edge, and face-sharing NiB4 tetrahedra. There are a spread of Ni–B bond distances ranging from 2.07–2.14 Å. In the seventh Ni+1.11+ site, Ni+1.11+ is bonded in a distorted T-shaped geometry to three B3- atoms. There are a spread of Ni–B bond distances ranging from 2.06–2.16 Å. There are three inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to two equivalent Dy3+, six Ni+1.11+, and one B3- atom. The B–B bond length is 2.03 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to one Dy3+, seven Ni+1.11+, and one B3- atom. The B–B bond length is 1.79 Å. In the third B3- site, B3- is bonded in a 9-coordinate geometry to one Dy3+ and eight Ni+1.11+ atoms.
DOI: 10.17188/1709466
title: Materials Data on CePdPt4 by Materials Project

description: CePt4Pd crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ce4+ is bonded in a distorted trigonal planar geometry to fifteen Pt2- atoms. There are three shorter (3.10 Å) and twelve longer (3.49 Å) Ce–Pt bond lengths. There are two inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded to three equivalent Ce4+, six equivalent Pt2-, and three equivalent Pd4+ atoms to form distorted PtCe3Pd3Pt6 cuboctahedra that share corners with twelve equivalent PtCe4Pd2Pt6 cuboctahedra, edges with six equivalent PtCe3Pd3Pt6 cuboctahedra, and faces with twenty PtCe3Pd3Pt6 cuboctahedra. All Pt–Pt bond lengths are 2.72 Å. All Pt–Pd bond lengths are 3.10 Å. In the second Pt2- site, Pt2- is bonded to four equivalent Ce4+, six Pt2-, and two equivalent Pd4+ atoms to form PtCe4Pd2Pt6 cuboctahedra that share corners with twenty PtCe3Pd3Pt6 cuboctahedra, edges with ten equivalent PtCe4Pd2Pt6 cuboctahedra, and faces with sixteen PtCe3Pd3Pt6 cuboctahedra. There are two shorter (2.68 Å) and two longer (2.70 Å) Pt–Pt bond lengths. Both Pt–Pd bond lengths are 2.71 Å. Pd4+ is bonded in a 9-coordinate geometry to nine Pt2- atoms.
DOI: 10.17188/1709467
title: Materials Data on Li3Mn(CO3)3 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: 10.17188/1709468
title: Materials Data on Lu3Ga9Pd2 by Materials Project

description: Lu3Pd2Ga9 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded to twelve Ga atoms to form LuGa12 cuboctahedra that share edges with two equivalent GaLu4Ga4Pd4 cuboctahedra and faces with two equivalent LuGa12 cuboctahedra. There are eight shorter (3.13 Å) and four longer (3.17 Å) Lu–Ga bond lengths. In the second Lu site, Lu is bonded in a 10-coordinate geometry to two equivalent Pd and twelve Ga atoms. Both Lu–Pd bond lengths are 3.02 Å. There are a spread of Lu–Ga bond distances ranging from 3.06–3.35 Å. Pd is bonded in a 10-coordinate geometry to two equivalent Lu and eight Ga atoms. There are a spread of Pd–Ga bond distances ranging from 2.61–2.75 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to four Lu, two equivalent Pd, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.58–2.71 Å. In the second Ga site, Ga is bonded in a 1-coordinate geometry to four Lu, one Pd, and four Ga atoms. The Ga–Ga bond length is 2.50 Å. In the third Ga site, Ga is bonded to four equivalent Lu, four equivalent Pd, and four equivalent Ga atoms to form distorted GaLu4Ga4Pd4 cuboctahedra that share edges with two equivalent LuGa12 cuboctahedra and faces with two equivalent GaLu4Ga4Pd4 cuboctahedra.
DOI: 10.17188/1709469
title: Materials Data on Ca(BO2)3 by Materials Project

description: Ca(BO2)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.68 Å. There are three inequivalent B sites. In the first B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.49 Å. In the second B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There is one shorter (1.47 Å) and three longer (1.48 Å) B–O bond length. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent Ca and one B atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Ca and two B atoms. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Ca and two B atoms. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms.
DOI: 10.17188/1709470
title: Materials Data on Sn(CN)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: 10.17188/1709471
title: Materials Data on TiCrAgS4 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: 10.17188/1709472
title: Materials Data on AlSBr3 by Materials Project

description: AlSBr3 is Silicon tetrafluoride-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is zero-dimensional and consists of two AlSBr3 clusters. Al is bonded in a tetrahedral geometry to one S and three equivalent Br atoms. The Al–S bond length is 2.29 Å. All Al–Br bond lengths are 2.30 Å. S is bonded in a single-bond geometry to one Al atom. Br is bonded in a single-bond geometry to one Al atom.
DOI: 10.17188/1709473
title: Materials Data on Al2Si3H8(NO5)2 by Materials Project

description: Al2Si3O10(NH4)2 is quartz (alpha)-derived structured and crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional and consists of sixteen ammonium molecules and one Al2Si3O10 framework. In the Al2Si3O10 framework, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.78 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.64 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three equivalent AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one Si4+ atom.
DOI: 10.17188/1709474
title: Materials Data on Cd2RhAu by Materials Project

description: RhAuCd2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rh is bonded in a body-centered cubic geometry to eight equivalent Cd atoms. All Rh–Cd bond lengths are 2.87 Å. Au is bonded in a body-centered cubic geometry to eight equivalent Cd atoms. All Au–Cd bond lengths are 2.87 Å. Cd is bonded in a body-centered cubic geometry to four equivalent Rh and four equivalent Au atoms.
DOI: 10.17188/1709475
title: Materials Data on Na2W2O5 by Materials Project

description: Na2W2O5 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.97 Å. There are two inequivalent W4+ sites. In the first W4+ site, W4+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are four shorter (2.05 Å) and two longer (2.15 Å) W–O bond lengths. In the second W4+ site, W4+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.89 Å) and two longer (2.00 Å) W–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Na1+ and two equivalent W4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Na1+ and two W4+ atoms. In the third O2- site, O2- is bonded to two equivalent Na1+ and two equivalent W4+ atoms to form corner-sharing ONa2W2 trigonal pyramids.
DOI: 10.17188/1709476
title: Materials Data on Rb(AsRu)2 by Materials Project

description: Rb(RuAs)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Rb1+ is bonded in a body-centered cubic geometry to eight equivalent As3- atoms. All Rb–As bond lengths are 3.65 Å. Ru+2.50+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing RuAs4 tetrahedra. All Ru–As bond lengths are 2.44 Å. As3- is bonded in a 8-coordinate geometry to four equivalent Rb1+ and four equivalent Ru+2.50+ atoms.
DOI: 10.17188/1709477
title: Materials Data on Li3Mn2CoO6 by Materials Project

description: Li3Mn2CoO6 is Caswellsilverite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent MnO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Li–O bond lengths are 2.18 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are three shorter (2.06 Å) and three longer (2.33 Å) Li–O bond lengths. Mn+2.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are three shorter (2.02 Å) and three longer (2.06 Å) Mn–O bond lengths. Co4+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Co–O bond lengths are 2.07 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+2.50+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. In the second O2- site, O2- is bonded to three equivalent 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 three equivalent Li1+ and three equivalent Mn+2.50+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.