cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1306835
title: Materials Data on V6O11F by Materials Project

description: V6O11F is beta Vanadium nitride-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent V+3.83+ sites. In the first V+3.83+ site, V+3.83+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of V–O bond distances ranging from 1.95–2.02 Å. In the second V+3.83+ site, V+3.83+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of V–O bond distances ranging from 1.96–1.99 Å. In the third V+3.83+ site, V+3.83+ is bonded to five O2- and one F1- atom to form VO5F octahedra that share corners with eight VO6 octahedra and edges with two equivalent VO5F octahedra. The corner-sharing octahedra tilt angles range from 46–50°. There is one shorter (1.87 Å) and four longer (1.95 Å) V–O bond length. The V–F bond length is 2.08 Å. In the fourth V+3.83+ site, V+3.83+ is bonded to four O2- and two equivalent F1- atoms to form VO4F2 octahedra that share corners with eight VO6 octahedra and edges with two equivalent VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. There is two shorter (1.92 Å) and two longer (1.96 Å) V–O bond length. Both V–F bond lengths are 2.05 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.83+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.83+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.83+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.83+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.83+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.83+ atoms. F1- is bonded in a 3-coordinate geometry to three V+3.83+ atoms.
DOI: 10.17188/1306836
title: Materials Data on Fe4O5F3 by Materials Project

description: Fe4O5F3 is Hydrophilite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Fe sites. In the first Fe site, Fe is bonded to four O and two equivalent F atoms to form a mixture of corner and edge-sharing FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. All Fe–O bond lengths are 1.97 Å. Both Fe–F bond lengths are 2.07 Å. In the second Fe site, Fe is bonded to four O and two equivalent F atoms to form a mixture of corner and edge-sharing FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. There is two shorter (1.95 Å) and two longer (1.97 Å) Fe–O bond length. Both Fe–F bond lengths are 2.17 Å. In the third 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 equivalent FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Fe–O bond distances ranging from 1.94–2.08 Å. Both Fe–F bond lengths are 2.10 Å. In the fourth Fe site, Fe is bonded to three O and three F atoms to form a mixture of corner and edge-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There is one shorter (1.92 Å) and two longer (1.93 Å) Fe–O bond length. There are one shorter (2.09 Å) and two longer (2.12 Å) Fe–F bond lengths. There are four inequivalent O sites. In the first O site, O is bonded in a 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 T-shaped geometry to three Fe atoms. In the second F site, F is bonded in a distorted trigonal planar geometry to three Fe atoms.
DOI: 10.17188/1306837
title: Materials Data on LiMn3(BO3)3 by Materials Project

description: LiMn3(BO3)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four MnO5 trigonal bipyramids and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.91–2.06 Å. There are three inequivalent Mn+2.67+ sites. In the first Mn+2.67+ site, Mn+2.67+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.06–2.18 Å. In the second Mn+2.67+ site, Mn+2.67+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.95–2.16 Å. In the third Mn+2.67+ site, Mn+2.67+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with two equivalent LiO4 tetrahedra and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.89–2.25 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.43 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.40 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.67+, and one B3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Mn+2.67+, and one B3+ atom. In the third O2- site, O2- is bonded to one Li1+, two equivalent Mn+2.67+, and one B3+ atom to form distorted edge-sharing OLiMn2B tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.67+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.67+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.67+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.67+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+2.67+ and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn+2.67+ and one B3+ atom.
DOI: 10.17188/1306838
title: Materials Data on LiCr2P3O13 by Materials Project

description: LiCr2P3O13 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.52–2.83 Å. Cr5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 1.59–2.29 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one Cr5+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr5+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr5+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Cr5+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Cr5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr5+, and one P5+ atom.
DOI: 10.17188/1306843
title: Materials Data on Mn3Cu2Ni(PO4)6 by Materials Project

description: Mn3NiCu2(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.92 Å) and three longer (2.00 Å) Mn–O bond length. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.87 Å) and three longer (1.95 Å) Mn–O bond length. In the third Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.91 Å) and three longer (1.99 Å) Mn–O bond length. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.97 Å) and three longer (2.05 Å) Ni–O bond lengths. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.15 Å) and three longer (2.20 Å) Cu–O bond lengths. In the second Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.21 Å) and three longer (2.22 Å) Cu–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NiO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 28–48°. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NiO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 26–48°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mn4+, one Cu2+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn4+, one Cu2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ni2+, one Cu2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mn4+, one Cu2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn4+ and one P5+ atom.
DOI: 10.17188/1306844
title: Materials Data on Li7MnNi3(PO4)6 by Materials Project

description: Li7MnNi3(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.05–2.84 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.11 Å) and three longer (2.70 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.04–2.22 Å. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.89 Å) and three longer (1.97 Å) Mn–O bond length. There are three inequivalent Ni+2.67+ sites. In the first Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.02 Å) and three longer (2.11 Å) Ni–O bond lengths. In the second Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.00 Å) and three longer (2.09 Å) Ni–O bond lengths. In the third Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.03 Å) and three longer (2.08 Å) Ni–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–45°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–43°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni+2.67+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Ni+2.67+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+, one Ni+2.67+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Ni+2.67+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni+2.67+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, one Ni+2.67+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Mn3+, and one P5+ atom.
DOI: 10.17188/1306851
title: Materials Data on Li3V2(SiO5)2 (SG:26) 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: 10.17188/1306852
title: Materials Data on Li4Ti3Co3(WO8)2 (SG:8) 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: 10.17188/1306854
title: Materials Data on Li6Mn5O12 (SG:1) 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: 10.17188/1306856
title: Materials Data on LiFeOF2 by Materials Project

description: LiFeOF2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 7-coordinate geometry to one O2- and four F1- atoms. The Li–O bond length is 1.80 Å. There are a spread of Li–F bond distances ranging from 2.01–2.51 Å. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to three F1- atoms. There are a spread of Li–F bond distances ranging from 1.80–2.30 Å. In the third Li1+ site, Li1+ is bonded in a 2-coordinate geometry to one Fe3+, two O2-, and five F1- atoms. The Li–Fe bond length is 2.28 Å. There are one shorter (2.33 Å) and one longer (2.68 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 1.79–2.62 Å. In the fourth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to one O2- and three F1- atoms. The Li–O bond length is 1.79 Å. There are a spread of Li–F bond distances ranging from 1.79–2.62 Å. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Fe–F bond distances ranging from 1.72–1.99 Å. In the second Fe3+ site, Fe3+ is bonded in a 1-coordinate geometry to three O2- and two F1- atoms. There are a spread of Fe–O bond distances ranging from 1.99–2.45 Å. There is one shorter (1.60 Å) and one longer (2.01 Å) Fe–F bond length. In the third Fe3+ site, Fe3+ is bonded in a 2-coordinate geometry to three O2- atoms. There are two shorter (1.70 Å) and one longer (2.33 Å) Fe–O bond lengths. In the fourth Fe3+ site, Fe3+ is bonded in a 4-coordinate geometry to one Li1+, two O2-, and two F1- atoms. There is one shorter (1.69 Å) and one longer (1.76 Å) Fe–O bond length. There are one shorter (2.00 Å) and one longer (2.11 Å) Fe–F bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two Li1+ and one Fe3+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Li1+ and two Fe3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two Fe3+ atoms. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and one Fe3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ atoms. In the third F1- site, F1- is bonded in a 1-coordinate geometry to one Li1+ and one Fe3+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to four Li1+ and one Fe3+ atom. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to two Li1+ and two Fe3+ atoms. In the sixth F1- site, F1- is bonded in a distorted tetrahedral geometry to three Li1+ and one Fe3+ atom. In the seventh F1- site, F1- is bonded in a distorted water-like geometry to one Li1+ and one Fe3+ atom. In the eighth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Fe3+ atom.
DOI: 10.6084/m9.figshare.13668923
title: dataset

description: Figure data
DOI: 10.6084/m9.figshare.13668923.v1
title: dataset

description: Figure data
DOI: 10.17188/1306857
title: Materials Data on Li4MnP6(H4O11)2 (SG: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: 10.17188/1306858
title: Materials Data on Li11Mn6O16 (SG:1) 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: 10.17188/1306859
title: Materials Data on Fe3(OF2)2 by Materials Project

description: Fe3(OF2)2 is zeta iron carbide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of edge and corner-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There is one shorter (1.91 Å) and one longer (1.92 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.04–2.14 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of edge and corner-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. Both Fe–O bond lengths are 2.04 Å. There are two shorter (2.15 Å) and two longer (2.21 Å) Fe–F bond lengths. O2- is bonded in a distorted trigonal planar geometry to three Fe+2.67+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.67+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to three Fe+2.67+ atoms.
DOI: 10.17188/1306860
title: Materials Data on LiMnSiO4 by Materials Project

description: Li1MnSiO4 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 in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.36 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.67 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two equivalent MnO6 pentagonal pyramids and corners with five SiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.89–2.19 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 pentagonal pyramids that share corners with four SiO4 tetrahedra, corners with two equivalent MnO5 trigonal bipyramids, an edgeedge with one MnO6 pentagonal pyramid, and an edgeedge with one SiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.85–2.35 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 a cornercorner with one MnO6 pentagonal pyramid and corners with three equivalent MnO5 trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent MnO6 pentagonal pyramids, corners with two equivalent MnO5 trigonal bipyramids, and an edgeedge with one MnO6 pentagonal pyramid. There are a spread of Si–O bond distances ranging from 1.60–1.68 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Mn3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted tetrahedral geometry to two Li1+, one Mn3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mn3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn3+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn3+, and one Si4+ atom.