cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1707165
title: Materials Data on Ac2CdGa by Materials Project

description: Ac2CdGa is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ac is bonded in a body-centered cubic geometry to four equivalent Cd and four equivalent Ga atoms. All Ac–Cd bond lengths are 3.47 Å. All Ac–Ga bond lengths are 3.47 Å. Cd is bonded in a body-centered cubic geometry to eight equivalent Ac atoms. Ga is bonded in a body-centered cubic geometry to eight equivalent Ac atoms.
DOI: 10.17188/1707168
title: Materials Data on Mn6O7F5 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: 10.17188/1707169
title: Materials Data on NaZnSO4F by Materials Project

description: NaZnSO4F crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.42–2.82 Å. The Na–F bond length is 2.18 Å. Zn2+ is bonded to four O2- and two equivalent F1- atoms to form ZnO4F2 octahedra that share corners with two equivalent ZnO4F2 octahedra and corners with four equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are two shorter (2.16 Å) and two longer (2.21 Å) Zn–O bond lengths. Both Zn–F bond lengths are 1.96 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent ZnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 37–51°. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Zn2+, and one S6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zn2+, and one S6+ atom. F1- is bonded in a trigonal planar geometry to one Na1+ and two equivalent Zn2+ atoms.
DOI: 10.17188/1707170
title: Materials Data on NdYZn2 by Materials Project

description: NdYZn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nd is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Nd–Zn bond lengths are 3.16 Å. Y is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Y–Zn bond lengths are 3.16 Å. Zn is bonded in a body-centered cubic geometry to four equivalent Nd and four equivalent Y atoms.
DOI: 10.17188/1707171
title: Materials Data on Mg2NiIr by Materials Project

description: Mg2IrNi is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to four equivalent Ir and four equivalent Ni atoms. All Mg–Ir bond lengths are 2.66 Å. All Mg–Ni bond lengths are 2.66 Å. Ir is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. Ni is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.
DOI: 10.17188/1707172
title: Materials Data on Ba(ZnSi)2 by Materials Project

description: Ba(ZnSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba is bonded in a 8-coordinate geometry to eight equivalent Zn and eight equivalent Si atoms. All Ba–Zn bond lengths are 3.42 Å. All Ba–Si bond lengths are 3.43 Å. Zn is bonded in a 4-coordinate geometry to four equivalent Ba and four equivalent Si atoms. All Zn–Si bond lengths are 2.62 Å. Si is bonded in a 9-coordinate geometry to four equivalent Ba, four equivalent Zn, and one Si atom. The Si–Si bond length is 2.49 Å.
DOI: 10.17188/1707173
title: Materials Data on Ac3Y by Materials Project

description: Ac3Y is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ac is bonded to eight equivalent Ac and four equivalent Y atoms to form AcAc8Y4 cuboctahedra that share corners with four equivalent YAc12 cuboctahedra, corners with fourteen equivalent AcAc8Y4 cuboctahedra, edges with six equivalent YAc12 cuboctahedra, edges with twelve equivalent AcAc8Y4 cuboctahedra, faces with four equivalent YAc12 cuboctahedra, and faces with sixteen equivalent AcAc8Y4 cuboctahedra. There are a spread of Ac–Ac bond distances ranging from 3.86–3.98 Å. There are two shorter (3.88 Å) and two longer (3.92 Å) Ac–Y bond lengths. Y is bonded to twelve equivalent Ac atoms to form YAc12 cuboctahedra that share corners with six equivalent YAc12 cuboctahedra, corners with twelve equivalent AcAc8Y4 cuboctahedra, edges with eighteen equivalent AcAc8Y4 cuboctahedra, faces with eight equivalent YAc12 cuboctahedra, and faces with twelve equivalent AcAc8Y4 cuboctahedra.
DOI: 10.17188/1707174
title: Materials Data on MnP3NO9 by Materials Project

description: (Mn(PO3)3)2N2 crystallizes in the hexagonal P-6c2 space group. The structure is three-dimensional and consists of two ammonia molecules and one Mn(PO3)3 framework. In the Mn(PO3)3 framework, Mn2+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Mn–O bond lengths are 2.07 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MnO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms.
DOI: 10.17188/1707175
title: Materials Data on Tl2CrF6 by Materials Project

description: CrTl2F6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cr4+ is bonded to six equivalent F1- atoms to form CrF6 octahedra that share faces with eight equivalent TlF12 cuboctahedra. All Cr–F bond lengths are 1.90 Å. Tl1+ is bonded to twelve equivalent F1- atoms to form TlF12 cuboctahedra that share corners with twelve equivalent TlF12 cuboctahedra, faces with six equivalent TlF12 cuboctahedra, and faces with four equivalent CrF6 octahedra. All Tl–F bond lengths are 2.99 Å. F1- is bonded in a single-bond geometry to one Cr4+ and four equivalent Tl1+ atoms.
DOI: 10.17188/1707176
title: Materials Data on EuGa3Cu by Materials Project

description: EuCuGa3 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Eu is bonded in a 8-coordinate geometry to four equivalent Cu and twelve Ga atoms. All Eu–Cu bond lengths are 3.41 Å. There are eight shorter (3.28 Å) and four longer (3.41 Å) Eu–Ga bond lengths. Cu is bonded to four equivalent Eu and eight Ga atoms to form distorted CuEu4Ga8 cuboctahedra that share corners with four equivalent GaEu4Ga4Cu4 cuboctahedra, corners with twelve equivalent CuEu4Ga8 cuboctahedra, edges with two equivalent GaEu4Ga4Cu4 cuboctahedra, faces with four equivalent CuEu4Ga8 cuboctahedra, and faces with four equivalent GaEu4Ga4Cu4 cuboctahedra. There are four shorter (2.55 Å) and four longer (3.02 Å) Cu–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Eu, two equivalent Cu, and three Ga atoms. There are one shorter (2.52 Å) and two longer (2.55 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to four equivalent Eu, four equivalent Cu, and four equivalent Ga atoms to form GaEu4Ga4Cu4 cuboctahedra that share corners with four equivalent CuEu4Ga8 cuboctahedra, corners with twelve equivalent GaEu4Ga4Cu4 cuboctahedra, edges with two equivalent CuEu4Ga8 cuboctahedra, faces with four equivalent CuEu4Ga8 cuboctahedra, and faces with four equivalent GaEu4Ga4Cu4 cuboctahedra.
DOI: 10.17188/1707177
title: Materials Data on KRb2TlCl6 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: 10.17188/1707178
title: Materials Data on Mn3Cr8N9 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: 10.17188/1707179
title: Materials Data on Li2Mn3GaO8 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: 10.17188/1707180
title: Materials Data on Sr3WO6 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: 10.17188/1707181
title: Materials Data on Pr3Al11 by Materials Project

description: Al11Pr3 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded to sixteen Al atoms to form distorted PrAl16 cuboctahedra that share corners with four equivalent AlPr4Al8 cuboctahedra, faces with two equivalent PrAl16 cuboctahedra, and faces with six AlPr4Al8 cuboctahedra. There are a spread of Pr–Al bond distances ranging from 3.30–3.61 Å. In the second Pr site, Pr is bonded in a 12-coordinate geometry to fourteen Al atoms. There are a spread of Pr–Al bond distances ranging from 3.22–3.64 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Pr and eight Al atoms to form distorted AlPr4Al8 cuboctahedra that share corners with four equivalent PrAl16 cuboctahedra, faces with two equivalent PrAl16 cuboctahedra, and faces with six AlPr4Al8 cuboctahedra. There are four shorter (2.90 Å) and four longer (3.09 Å) Al–Al bond lengths. In the second Al site, Al is bonded to four Pr and eight Al atoms to form distorted AlPr4Al8 cuboctahedra that share corners with four equivalent AlPr4Al8 cuboctahedra, an edgeedge with one AlPr4Al8 cuboctahedra, faces with two equivalent PrAl16 cuboctahedra, and faces with five AlPr4Al8 cuboctahedra. There are two shorter (2.66 Å) and four longer (2.83 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 9-coordinate geometry to four Pr and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.64–2.75 Å. In the fourth Al site, Al is bonded in a 10-coordinate geometry to four Pr and six Al atoms.
DOI: 10.17188/1707183
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: 10.17188/1707185
title: Materials Data on PuU4N5 by Materials Project

description: PuU4N5 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pu3+ is bonded to six N3- atoms to form PuN6 octahedra that share corners with two equivalent UN6 octahedra, corners with four equivalent PuN6 octahedra, edges with four equivalent PuN6 octahedra, and edges with eight equivalent UN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.43 Å) and two longer (2.46 Å) Pu–N bond lengths. There are two inequivalent U3+ sites. In the first U3+ site, U3+ is bonded to six N3- atoms to form UN6 octahedra that share corners with six UN6 octahedra, edges with four equivalent PuN6 octahedra, and edges with eight UN6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of U–N bond distances ranging from 2.42–2.45 Å. In the second U3+ site, U3+ is bonded to six N3- atoms to form UN6 octahedra that share a cornercorner with one PuN6 octahedra, corners with five UN6 octahedra, and edges with twelve UN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of U–N bond distances ranging from 2.42–2.44 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to six U3+ atoms to form a mixture of edge and corner-sharing NU6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second N3- site, N3- is bonded to one Pu3+ and five U3+ atoms to form a mixture of edge and corner-sharing NPuU5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the third N3- site, N3- is bonded to four equivalent Pu3+ and two equivalent U3+ atoms to form NPu4U2 octahedra that share corners with six NU6 octahedra and edges with twelve NPuU5 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1707186
title: Materials Data on Li2Ti2AsPO10 by Materials Project

description: Li2Ti2AsPO10 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with two equivalent AsO4 tetrahedra, corners with two equivalent PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Li–O bond distances ranging from 2.06–2.23 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.72–2.39 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent TiO6 octahedra, corners with two equivalent AsO4 tetrahedra, corners with two equivalent PO4 tetrahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 35–61°. There are a spread of Ti–O bond distances ranging from 1.74–2.26 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent TiO6 octahedra and corners with four equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 37–57°. There are a spread of As–O bond distances ranging from 1.70–1.72 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent TiO6 octahedra and corners with four equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–57°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti4+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Ti4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Ti4+, and one As5+ atom.
DOI: 10.17188/1707187
title: Materials Data on Rb(NbS2)2 by Materials Project

description: Rb(NbS2)2 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Rb(NbS2)2 sheet oriented in the (0, 0, 1) direction. Rb1+ is bonded in a distorted hexagonal planar geometry to six equivalent S2- atoms. All Rb–S bond lengths are 3.25 Å. Nb+3.50+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are three shorter (2.48 Å) and three longer (2.53 Å) Nb–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Rb1+ and three equivalent Nb+3.50+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Nb+3.50+ atoms.
DOI: 10.17188/1707188
title: Materials Data on Mn2VPO7 by Materials Project

description: VMn2PO7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with six equivalent MnO6 pentagonal pyramids and a cornercorner with one PO4 tetrahedra. There is three shorter (1.73 Å) and one longer (1.80 Å) V–O bond length. Mn2+ is bonded to six O2- atoms to form distorted MnO6 pentagonal pyramids that share corners with three equivalent VO4 tetrahedra, corners with three equivalent PO4 tetrahedra, and edges with three equivalent MnO6 pentagonal pyramids. There are a spread of Mn–O bond distances ranging from 2.10–2.37 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six equivalent MnO6 pentagonal pyramids and a cornercorner with one VO4 tetrahedra. There is three shorter (1.55 Å) and one longer (1.58 Å) P–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two equivalent Mn2+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Mn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two equivalent Mn2+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to one V5+ and one P5+ atom.
DOI: 10.17188/1707189
title: Materials Data on Y5Ir3 by Materials Project

description: Y5Ir3 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded to five Ir atoms to form distorted YIr5 trigonal bipyramids that share corners with four equivalent YIr4 tetrahedra, corners with eleven equivalent YIr5 trigonal bipyramids, an edgeedge with one YIr4 tetrahedra, edges with six equivalent YIr5 trigonal bipyramids, and faces with two equivalent YIr5 trigonal bipyramids. There are a spread of Y–Ir bond distances ranging from 2.91–3.15 Å. In the second Y site, Y is bonded to four equivalent Ir atoms to form YIr4 tetrahedra that share corners with sixteen equivalent YIr5 trigonal bipyramids, edges with two equivalent YIr4 tetrahedra, and edges with four equivalent YIr5 trigonal bipyramids. All Y–Ir bond lengths are 2.86 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to eight Y atoms. In the second Ir site, Ir is bonded in a 8-coordinate geometry to eight equivalent Y atoms.
DOI: 10.17188/1707190
title: Materials Data on C6I3N4 by Materials Project

description: (C3N2)2(I)3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four methenamine molecules and four I clusters. In each I cluster, there are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted single-bond geometry to one I1- atom. The I–I bond length is 2.87 Å. In the second I1- site, I1- is bonded in a 1-coordinate geometry to one I1- atom. The I–I bond length is 2.90 Å. In the third I1- site, I1- is bonded in a linear geometry to two I1- atoms.
DOI: 10.17188/1707191
title: Materials Data on Ga3Sn by Materials Project

description: Ga3Sn is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ga is bonded to eight equivalent Ga and four equivalent Sn atoms to form distorted GaGa8Sn4 cuboctahedra that share corners with twelve equivalent GaGa8Sn4 cuboctahedra, edges with eight equivalent SnGa12 cuboctahedra, edges with sixteen equivalent GaGa8Sn4 cuboctahedra, faces with four equivalent SnGa12 cuboctahedra, and faces with fourteen equivalent GaGa8Sn4 cuboctahedra. All Ga–Ga bond lengths are 3.12 Å. All Ga–Sn bond lengths are 3.12 Å. Sn is bonded to twelve equivalent Ga atoms to form SnGa12 cuboctahedra that share corners with twelve equivalent SnGa12 cuboctahedra, edges with twenty-four equivalent GaGa8Sn4 cuboctahedra, faces with six equivalent SnGa12 cuboctahedra, and faces with twelve equivalent GaGa8Sn4 cuboctahedra.
DOI: 10.17188/1707192
title: Materials Data on Li2Mn3WO8 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: 10.17188/1707193
title: Materials Data on Li3Fe2CoO6 by Materials Project

description: Li3Fe2CoO6 is alpha Po-derived structured and crystallizes in the monoclinic C2/m 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 FeO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Li–O bond distances ranging from 2.10–2.23 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 FeO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent FeO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are four shorter (2.13 Å) and two longer (2.21 Å) Li–O bond lengths. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent FeO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are two shorter (2.04 Å) and four longer (2.05 Å) Fe–O bond lengths. Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. All Co–O bond lengths are 1.97 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, two equivalent Fe3+, and one Co3+ atom to form a mixture of edge and corner-sharing OLi3Fe2Co octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second O2- site, O2- is bonded to three Li1+, two equivalent Fe3+, and one Co3+ atom to form a mixture of edge and corner-sharing OLi3Fe2Co octahedra. The corner-sharing octahedra tilt angles range from 0–3°.