cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1308839
title: Materials Data on Fe6O11F by Materials Project

description: Fe6O11F is Hydrophilite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Fe sites. In the first Fe site, Fe is bonded to five O and one F atom to form FeO5F octahedra that share corners with eight FeO5F octahedra and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There are a spread of Fe–O bond distances ranging from 1.93–1.96 Å. The Fe–F bond length is 2.11 Å. In the second Fe site, Fe is bonded to six O atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of Fe–O bond distances ranging from 1.92–2.04 Å. In the third Fe site, Fe is bonded to six O atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Fe–O bond distances ranging from 1.93–2.09 Å. In the fourth Fe site, Fe is bonded to five O and one F atom to form a mixture of edge and corner-sharing FeO5F octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Fe–O bond distances ranging from 1.95–1.99 Å. The Fe–F bond length is 2.06 Å. In the fifth Fe site, Fe is bonded to five O and one F atom to form a mixture of edge and corner-sharing FeO5F octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Fe–O bond distances ranging from 1.92–1.99 Å. The Fe–F bond length is 2.07 Å. In the sixth Fe site, Fe is bonded to six O atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There are a spread of Fe–O bond distances ranging from 1.89–2.01 Å. There are eleven 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 distorted trigonal planar geometry to three Fe atoms. In the fourth O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the fifth O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the sixth O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the seventh O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the eighth O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the ninth O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the tenth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. F is bonded in a distorted trigonal planar geometry to three Fe atoms.
DOI: 10.17188/1308840
title: Materials Data on CoOF by Materials Project

description: CoOF is zeta iron carbide-derived structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are five inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to three O2- and three F1- atoms to form CoO3F3 octahedra that share corners with eight CoO2F4 octahedra and edges with two equivalent CoO3F3 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There is one shorter (1.84 Å) and two longer (1.85 Å) Co–O bond length. There is two shorter (1.96 Å) and one longer (1.99 Å) Co–F bond length. In the second Co3+ site, Co3+ is bonded to two O2- and four F1- atoms to form CoO2F4 octahedra that share corners with eight CoO4F2 octahedra and edges with two equivalent CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. Both Co–O bond lengths are 1.93 Å. All Co–F bond lengths are 1.99 Å. In the third Co3+ site, Co3+ is bonded to two equivalent O2- and four equivalent F1- atoms to form CoO2F4 octahedra that share corners with eight equivalent CoO3F3 octahedra and edges with two equivalent CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. Both Co–O bond lengths are 1.99 Å. All Co–F bond lengths are 2.05 Å. In the fourth Co3+ site, Co3+ is bonded to four O2- and two F1- atoms to form CoO4F2 octahedra that share corners with eight CoO3F3 octahedra and edges with two equivalent CoO4F2 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There is two shorter (1.86 Å) and two longer (1.88 Å) Co–O bond length. There are one shorter (2.25 Å) and one longer (2.28 Å) Co–F bond lengths. In the fifth Co3+ site, Co3+ is bonded to four equivalent O2- and two equivalent F1- atoms to form CoO4F2 octahedra that share corners with eight equivalent CoO2F4 octahedra and edges with two equivalent CoO4F2 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. All Co–O bond lengths are 1.87 Å. Both Co–F bond lengths are 2.21 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co3+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Co3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Co3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Co3+ atoms. In the fourth F1- site, F1- is bonded in a distorted T-shaped geometry to three Co3+ atoms.
DOI: 10.17188/1308841
title: Materials Data on Ni6OF11 by Materials Project

description: Ni6OF11 is Hydrophilite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Ni+2.17+ sites. In the first Ni+2.17+ site, Ni+2.17+ is bonded to one O2- and five F1- atoms to form NiOF5 octahedra that share corners with eight NiF6 octahedra and edges with two NiOF5 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. The Ni–O bond length is 1.94 Å. There are a spread of Ni–F bond distances ranging from 2.02–2.05 Å. In the second Ni+2.17+ site, Ni+2.17+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with eight NiOF5 octahedra and edges with two NiF6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Ni–F bond distances ranging from 2.01–2.03 Å. In the third Ni+2.17+ site, Ni+2.17+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with eight NiF6 octahedra and edges with two equivalent NiOF5 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Ni–F bond distances ranging from 2.02–2.04 Å. In the fourth Ni+2.17+ site, Ni+2.17+ is bonded to one O2- and five F1- atoms to form NiOF5 octahedra that share corners with eight NiOF5 octahedra and edges with two equivalent NiF6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. The Ni–O bond length is 1.99 Å. There are one shorter (2.01 Å) and four longer (2.03 Å) Ni–F bond lengths. O2- is bonded in a distorted trigonal planar geometry to three Ni+2.17+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Ni+2.17+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Ni+2.17+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Ni+2.17+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Ni+2.17+ atoms. In the fifth F1- site, F1- is bonded in a trigonal planar geometry to three Ni+2.17+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Ni+2.17+ atoms.
DOI: 10.17188/1308842
title: Materials Data on VF4 by Materials Project

description: VF4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one VF4 sheet oriented in the (0, 0, 1) direction. V4+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 29–33°. There are a spread of V–F bond distances ranging from 1.75–2.01 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent V4+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent V4+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one V4+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one V4+ atom.
DOI: 10.17188/1308850
title: Materials Data on LiVOF4 (SG:36) 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: 10.17188/1308852
title: Materials Data on LiMnCr2O6 by Materials Project

description: LiCr2MnO6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with five CrO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 12–18°. There are a spread of Li–O bond distances ranging from 2.16–2.22 Å. There are two inequivalent Cr+4.50+ sites. In the first Cr+4.50+ site, Cr+4.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Cr–O bond distances ranging from 2.01–2.03 Å. In the second Cr+4.50+ site, Cr+4.50+ is bonded to six O2- atoms to form CrO6 octahedra that share a cornercorner with one LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Cr–O bond distances ranging from 1.88–1.99 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of Mn–O bond distances ranging from 1.93–1.97 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Cr+4.50+ and two equivalent Mn2+ atoms. In the second O2- site, O2- is bonded to two equivalent Li1+ and three Cr+4.50+ atoms to form OLi2Cr3 square pyramids that share corners with four equivalent OLi2MnCr2 square pyramids and edges with four OLi2Cr3 square pyramids. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr+4.50+, and two equivalent Mn2+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Li1+, two equivalent Cr+4.50+, and one Mn2+ atom to form a mixture of corner and edge-sharing OLi2MnCr2 square pyramids. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Cr+4.50+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Cr+4.50+, and one Mn2+ atom.
DOI: 10.17188/1308860
title: Materials Data on Li2Mn3Cr3O12 (SG:10) 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: 10.17188/1308861
title: Materials Data on Na6Ti2O7 (SG:7) 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: 10.17188/1308864
title: Materials Data on LiMn(PO3)4 by Materials Project

description: LiMn(PO3)4 crystallizes in the monoclinic P2_1/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 1.99–2.69 Å. Mn3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.94–2.57 Å. There are four inequivalent P5+ sites. In the first 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 1.48–1.63 Å. 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 1.48–1.63 Å. In the third 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 1.49–1.62 Å. In the fourth 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 1.54–1.57 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Mn3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one Mn3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Mn3+, and one P5+ atom.
DOI: 10.17188/1308865
title: Materials Data on LiFe2OF5 (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: 10.17188/1308866
title: Materials Data on LiFe2(SiO4)2 by Materials Project

description: LiFe2(SiO4)2 crystallizes in the hexagonal P6_422 space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 4-coordinate geometry to four equivalent O atoms. All Li–O bond lengths are 2.11 Å. In the second Li site, Li is bonded in a 4-coordinate geometry to four equivalent O atoms. All Li–O bond lengths are 2.05 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with four SiO4 tetrahedra. There is two shorter (1.83 Å) and two longer (1.90 Å) Fe–O bond length. In the second Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with four SiO4 tetrahedra. There is two shorter (1.85 Å) and two longer (1.87 Å) Fe–O bond length. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four FeO4 tetrahedra. There is two shorter (1.64 Å) and two longer (1.65 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four FeO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Fe and one Si atom. In the second O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one Si atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Fe and one Si atom. In the fourth O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one Si atom.
DOI: 10.17188/1308867
title: Materials Data on Li3CrO4 by Materials Project

description: Li3CrO4 crystallizes in the orthorhombic Cmc2_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 a mixture of distorted corner and edge-sharing LiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–20°. There are a spread of Li–O bond distances ranging from 2.01–2.35 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing LiO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Li–O bond distances ranging from 2.16–2.56 Å. Cr5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.74–1.76 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Cr5+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Cr5+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Cr5+ atom.
DOI: 10.17188/1308870
title: Materials Data on LiVSnO4 (SG:74) 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: 10.17188/1308871
title: Materials Data on LiMnSiO4 by Materials Project

description: Li1MnSiO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with five equivalent MnO5 square pyramids and corners with four equivalent SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.22 Å. Mn3+ is bonded to five O2- atoms to form distorted MnO5 square pyramids that share corners with two equivalent MnO5 square pyramids, corners with three equivalent SiO4 tetrahedra, corners with five equivalent LiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.32 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent MnO5 square pyramids, corners with four equivalent LiO4 tetrahedra, and an edgeedge with one MnO5 square pyramid. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Mn3+, and one Si4+ atom.
DOI: 10.17188/1308872
title: Materials Data on Co2O3F by Materials Project

description: Co2O3F is zeta iron carbide-derived structured and crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Co+3.50+ sites. In the first Co+3.50+ site, Co+3.50+ is bonded to five O2- and one F1- atom to form CoO5F octahedra that share corners with eight equivalent CoO4F2 octahedra and edges with two equivalent CoO5F octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There is one shorter (1.79 Å) and four longer (1.90 Å) Co–O bond length. The Co–F bond length is 1.93 Å. In the second Co+3.50+ site, Co+3.50+ is bonded to four O2- and two equivalent F1- atoms to form CoO4F2 octahedra that share corners with eight equivalent CoO5F octahedra and edges with two equivalent CoO4F2 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Co–O bond distances ranging from 1.85–1.90 Å. Both Co–F bond lengths are 2.04 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+3.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+3.50+ atoms. F1- is bonded in a 3-coordinate geometry to three Co+3.50+ atoms.
DOI: 10.17188/1308873
title: Materials Data on LiMnBO3 by Materials Project

description: LiMnBO3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, 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 1.91–2.05 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, 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 1.95–2.07 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.09–2.31 Å. In the second Mn2+ site, Mn2+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.10–2.29 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.39 Å) and two longer (1.40 Å) B–O bond length. 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 1.38–1.40 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn2+, and one B3+ atom. In the second O2- site, O2- is bonded to one Li1+, two Mn2+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn2+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn2+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn2+, and one B3+ atom. In the sixth O2- site, O2- is bonded to two Li1+, one Mn2+, and one B3+ atom to form distorted corner-sharing OLi2MnB trigonal pyramids.