cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1662844
title: Materials Data on YbMnFeO5 by Materials Project

description: YbFeMnO5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Yb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.32–2.48 Å. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent FeO5 square pyramids and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–1.94 Å. Fe3+ is bonded to five O2- atoms to form FeO5 square pyramids that share corners with four equivalent MnO6 octahedra and an edgeedge with one FeO5 square pyramid. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Fe–O bond distances ranging from 1.85–1.88 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Yb3+, one Mn4+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Yb3+ and two equivalent Fe3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Yb3+ and two equivalent Mn4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn4+ and one Fe3+ atom.
DOI: 10.17188/1662845
title: Materials Data on Pr23Mg4Rh7 by Materials Project

description: Mg4Pr23Rh7 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to three equivalent Mg and nine Pr atoms to form face-sharing MgPr9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.16 Å. There are a spread of Mg–Pr bond distances ranging from 3.47–3.71 Å. In the second Mg site, Mg is bonded to three Mg and nine Pr atoms to form a mixture of corner and face-sharing MgPr9Mg3 cuboctahedra. Both Mg–Mg bond lengths are 3.21 Å. There are a spread of Mg–Pr bond distances ranging from 3.46–3.74 Å. There are nine inequivalent Pr sites. In the first Pr site, Pr is bonded in a distorted bent 150 degrees geometry to two Mg and two equivalent Rh atoms. Both Pr–Rh bond lengths are 2.91 Å. In the second Pr site, Pr is bonded in a distorted T-shaped geometry to three Rh atoms. There are two shorter (2.97 Å) and one longer (3.04 Å) Pr–Rh bond lengths. In the third Pr site, Pr is bonded in a bent 150 degrees geometry to two equivalent Mg and two Rh atoms. There are one shorter (2.87 Å) and one longer (2.92 Å) Pr–Rh bond lengths. In the fourth Pr site, Pr is bonded in a 3-coordinate geometry to three Mg and three Rh atoms. There are two shorter (2.92 Å) and one longer (2.93 Å) Pr–Rh bond lengths. In the fifth Pr site, Pr is bonded in a 3-coordinate geometry to one Mg and two equivalent Rh atoms. Both Pr–Rh bond lengths are 3.66 Å. In the sixth Pr site, Pr is bonded in a 3-coordinate geometry to three equivalent Rh atoms. All Pr–Rh bond lengths are 2.95 Å. In the seventh Pr site, Pr is bonded in a distorted water-like geometry to one Mg and four Rh atoms. There are two shorter (2.89 Å) and two longer (3.63 Å) Pr–Rh bond lengths. In the eighth Pr site, Pr is bonded in a 4-coordinate geometry to two equivalent Mg and two Rh atoms. There are one shorter (3.52 Å) and one longer (3.65 Å) Pr–Rh bond lengths. In the ninth Pr site, Pr is bonded in a 3-coordinate geometry to three equivalent Mg and three equivalent Rh atoms. All Pr–Rh bond lengths are 2.90 Å. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 6-coordinate geometry to nine Pr atoms. In the second Rh site, Rh is bonded in a 6-coordinate geometry to eight Pr atoms. In the third Rh site, Rh is bonded in a 6-coordinate geometry to nine Pr atoms.
DOI: 10.17188/1662846
title: Materials Data on Li(PrGe)4 by Materials Project

description: Li(PrGe)4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li is bonded in a T-shaped geometry to three Ge atoms. There are a spread of Li–Ge bond distances ranging from 2.83–3.00 Å. There are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Pr–Ge bond distances ranging from 3.09–3.71 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Pr–Ge bond distances ranging from 3.00–3.15 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Li, six Pr, and one Ge atom. The Ge–Ge bond length is 2.57 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to seven Pr and one Ge atom. The Ge–Ge bond length is 2.66 Å. In the third Ge site, Ge is bonded in a 8-coordinate geometry to one Li, six Pr, and one Ge atom.
DOI: 10.17188/1662848
title: Materials Data on LaMgWS4 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: 10.17188/1662849
title: Materials Data on Co5SbO8 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: 10.17188/1662850
title: Materials Data on Tl5Re6S8Cl7 by Materials Project

description: Re6Tl5S8Cl7 crystallizes in the trigonal R3c space group. The structure is three-dimensional. there are two inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to four S2- and one Cl1- atom to form edge-sharing ReS4Cl square pyramids. There are two shorter (2.43 Å) and two longer (2.44 Å) Re–S bond lengths. The Re–Cl bond length is 2.46 Å. In the second Re3+ site, Re3+ is bonded to four S2- and one Cl1- atom to form edge-sharing ReS4Cl square pyramids. There are two shorter (2.43 Å) and two longer (2.44 Å) Re–S bond lengths. The Re–Cl bond length is 2.46 Å. There are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to four S2- and five Cl1- atoms. There are a spread of Tl–S bond distances ranging from 3.40–3.65 Å. There are a spread of Tl–Cl bond distances ranging from 2.96–3.67 Å. In the second Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to three equivalent S2- and three equivalent Cl1- atoms. All Tl–S bond lengths are 3.43 Å. All Tl–Cl bond lengths are 3.15 Å. In the third Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to three equivalent S2- and three equivalent Cl1- atoms. All Tl–S bond lengths are 3.39 Å. All Tl–Cl bond lengths are 3.22 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Re3+ and three equivalent Tl1+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Re3+ and three equivalent Tl1+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Re3+ and two Tl1+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three Re3+ and two Tl1+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Re3+ and three Tl1+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Re3+ and three Tl1+ atoms. In the third Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three equivalent Tl1+ atoms.
DOI: 10.17188/1662852
title: Materials Data on Dy2InAg by Materials Project

description: Dy2AgIn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Dy is bonded in a body-centered cubic geometry to four equivalent Ag and four equivalent In atoms. All Dy–Ag bond lengths are 3.22 Å. All Dy–In bond lengths are 3.22 Å. Ag is bonded in a body-centered cubic geometry to eight equivalent Dy atoms. In is bonded in a body-centered cubic geometry to eight equivalent Dy atoms.
DOI: 10.17188/1662853
title: Materials Data on FeMoP by Materials Project

description: FeMoP crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mo is bonded in a 11-coordinate geometry to six equivalent Fe and five equivalent P atoms. There are a spread of Mo–Fe bond distances ranging from 2.70–2.79 Å. There are a spread of Mo–P bond distances ranging from 2.44–2.60 Å. Fe is bonded to six equivalent Mo and four equivalent P atoms to form a mixture of distorted edge, face, and corner-sharing FeMo6P4 tetrahedra. There are one shorter (2.22 Å) and three longer (2.27 Å) Fe–P bond lengths. P is bonded in a 9-coordinate geometry to five equivalent Mo and four equivalent Fe atoms.
DOI: 10.17188/1662855
title: Materials Data on Na3Ca3AlSb4 by Materials Project

description: Na3Ca3AlSb4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Na1+ is bonded to four Sb3- atoms to form distorted NaSb4 tetrahedra that share corners with two equivalent AlSb4 tetrahedra, corners with eight equivalent NaSb4 tetrahedra, and an edgeedge with one AlSb4 tetrahedra. There are a spread of Na–Sb bond distances ranging from 3.05–3.32 Å. Ca2+ is bonded in a 6-coordinate geometry to six Sb3- atoms. There are a spread of Ca–Sb bond distances ranging from 3.26–3.73 Å. Al3+ is bonded to four Sb3- atoms to form AlSb4 tetrahedra that share corners with six equivalent NaSb4 tetrahedra and edges with three equivalent NaSb4 tetrahedra. There are three shorter (2.67 Å) and one longer (2.75 Å) Al–Sb bond lengths. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 8-coordinate geometry to three equivalent Na1+, four equivalent Ca2+, and one Al3+ atom. In the second Sb3- site, Sb3- is bonded in a 7-coordinate geometry to three equivalent Na1+, six equivalent Ca2+, and one Al3+ atom.
DOI: 10.17188/1662856
title: Materials Data on Ti3O5 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: 10.17188/1662857
title: Materials Data on Yb3O4 by Materials Project

description: Yb3O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Yb+2.67+ sites. In the first Yb+2.67+ site, Yb+2.67+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.37–2.58 Å. In the second Yb+2.67+ site, Yb+2.67+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.27–2.60 Å. In the third Yb+2.67+ site, Yb+2.67+ is bonded to six O2- atoms to form edge-sharing YbO6 octahedra. There are a spread of Yb–O bond distances ranging from 2.21–2.40 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to five Yb+2.67+ atoms to form distorted OYb5 square pyramids that share corners with three equivalent OYb6 octahedra, corners with six equivalent OYb5 trigonal bipyramids, edges with three equivalent OYb6 octahedra, edges with two equivalent OYb5 square pyramids, and edges with six OYb5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–29°. In the second O2- site, O2- is bonded to six Yb+2.67+ atoms to form distorted OYb6 octahedra that share corners with three equivalent OYb5 square pyramids, corners with nine OYb5 trigonal bipyramids, edges with four equivalent OYb6 octahedra, edges with three equivalent OYb5 square pyramids, edges with three equivalent OYb5 trigonal bipyramids, and a faceface with one OYb5 trigonal bipyramid. In the third O2- site, O2- is bonded to five Yb+2.67+ atoms to form distorted OYb5 trigonal bipyramids that share corners with five equivalent OYb6 octahedra, corners with seven OYb5 trigonal bipyramids, edges with three equivalent OYb6 octahedra, edges with four equivalent OYb5 square pyramids, and edges with two equivalent OYb5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 6–50°. In the fourth O2- site, O2- is bonded to five Yb+2.67+ atoms to form distorted OYb5 trigonal bipyramids that share corners with four equivalent OYb6 octahedra, corners with six equivalent OYb5 square pyramids, corners with three equivalent OYb5 trigonal bipyramids, edges with two equivalent OYb5 square pyramids, edges with six OYb5 trigonal bipyramids, and a faceface with one OYb6 octahedra. The corner-sharing octahedra tilt angles range from 57–64°.
DOI: 10.17188/1662859
title: Materials Data on GdDyAl4 by Materials Project

description: DyGdAl4 is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to four equivalent Gd and twelve equivalent Al atoms. All Dy–Gd bond lengths are 3.41 Å. All Dy–Al bond lengths are 3.27 Å. Gd is bonded in a 12-coordinate geometry to four equivalent Dy and twelve equivalent Al atoms. All Gd–Al bond lengths are 3.27 Å. Al is bonded to three equivalent Dy, three equivalent Gd, and six equivalent Al atoms to form a mixture of face, edge, and corner-sharing AlGd3Dy3Al6 cuboctahedra. All Al–Al bond lengths are 2.79 Å.
DOI: 10.17188/1662860
title: Materials Data on AlV2O4 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: 10.17188/1662861
title: Materials Data on Er2CdOs by Materials Project

description: Er2OsCd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er is bonded in a body-centered cubic geometry to four equivalent Os and four equivalent Cd atoms. All Er–Os bond lengths are 3.05 Å. All Er–Cd bond lengths are 3.05 Å. Os is bonded in a body-centered cubic geometry to eight equivalent Er atoms. Cd is bonded in a body-centered cubic geometry to eight equivalent Er atoms.
DOI: 10.17188/1662863
title: Materials Data on MgFeO2 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: 10.17188/1662864
title: Materials Data on Cd2CuPt by Materials Project

description: PtCuCd2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two PtCuCd2 ribbons oriented in the (1, 0, 0) direction. Pt is bonded in a linear geometry to two equivalent Cd atoms. Both Pt–Cd bond lengths are 2.60 Å. Cu is bonded in a linear geometry to two equivalent Cd atoms. Both Cu–Cd bond lengths are 2.52 Å. Cd is bonded in a linear geometry to one Pt and one Cu atom.
DOI: 10.17188/1662866
title: Materials Data on Li2Mn(PO4)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: 10.17188/1662867
title: Materials Data on Lu3NbO7 by Materials Project

description: Lu3NbO7 crystallizes in the orthorhombic Cmme space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six O2- atoms to form distorted corner-sharing LuO6 octahedra. The corner-sharing octahedral tilt angles are 69°. There are four shorter (2.21 Å) and two longer (2.23 Å) Lu–O bond lengths. In the second Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.04–2.54 Å. Nb5+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.17 Å) and four longer (2.19 Å) Nb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Lu3+ atoms to form OLu4 tetrahedra that share corners with ten OLu4 tetrahedra and edges with four equivalent OLu3Nb tetrahedra. In the second O2- site, O2- is bonded to three Lu3+ and one Nb5+ atom to form a mixture of distorted corner and edge-sharing OLu3Nb tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Lu3+ and two equivalent Nb5+ atoms.
DOI: 10.17188/1662868
title: Materials Data on NaIn(GeO3)2 by Materials Project

description: NaIn(GeO3)2 is Esseneite structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.48–2.94 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six equivalent GeO4 tetrahedra and edges with two equivalent InO6 octahedra. There are a spread of In–O bond distances ranging from 2.12–2.26 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three equivalent InO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–60°. There are a spread of Ge–O bond distances ranging from 1.74–1.80 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one In3+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent In3+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Ge4+ atoms.
DOI: 10.17188/1662869
title: Materials Data on Cr(PO3)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: 10.17188/1662870
title: Materials Data on NaV4O10 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: 10.17188/1662871
title: Materials Data on Fe3OF9 by Materials Project

description: (FeF3)6O2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional and consists of four water molecules and one FeF3 framework. In the FeF3 framework, there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six F atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 28–37°. All Fe–F bond lengths are 1.96 Å. In the second Fe site, Fe is bonded to six F atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 31–37°. There is four shorter (1.97 Å) and two longer (1.98 Å) Fe–F bond length. There are four inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to two equivalent Fe atoms. In the second F site, F is bonded in a bent 150 degrees geometry to two Fe atoms. In the third F site, F is bonded in a bent 150 degrees geometry to two equivalent Fe atoms. In the fourth F site, F is bonded in a bent 150 degrees geometry to two equivalent Fe atoms.
DOI: 10.17188/1662872
title: Materials Data on RbSi2N3 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: 10.17188/1662873
title: Materials Data on Cs2V3O8 by Materials Project

description: Cs2V3O8 crystallizes in the tetragonal P4bm space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.02–3.74 Å. There are two inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.67–1.83 Å. In the second V+4.67+ site, V+4.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There is one shorter (1.65 Å) and four longer (2.00 Å) V–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two equivalent V+4.67+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to four equivalent Cs1+ and one V+4.67+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+ and two V+4.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one V+4.67+ atom.
DOI: 10.17188/1662874
title: Materials Data on Li2MnCoO4 by Materials Project

description: Li2MnCoO4 is Caswellsilverite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two 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 CoO6 octahedra, corners with four equivalent MnO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Li–O bond distances ranging from 2.13–2.20 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent CoO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Li–O bond distances ranging from 2.11–2.30 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Mn–O bond distances ranging from 1.93–2.27 Å. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Co–O bond distances ranging from 1.89–2.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Mn2+, and two equivalent Co4+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the second O2- site, O2- is bonded to three Li1+, one Mn2+, and two equivalent Co4+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the third O2- site, O2- is bonded to three Li1+, two equivalent Mn2+, and one Co4+ atom to form a mixture of edge and corner-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fourth O2- site, O2- is bonded to three Li1+, two equivalent Mn2+, and one Co4+ atom to form a mixture of edge and corner-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–4°.