cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1655968
title: Materials Data on Zr4Pd2N by Materials Project

description: Zr4Pd2N crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to six equivalent Pd atoms. All Zr–Pd bond lengths are 2.76 Å. In the second Zr site, Zr is bonded in a distorted bent 150 degrees geometry to two equivalent Pd and two equivalent N atoms. Both Zr–Pd bond lengths are 2.87 Å. Both Zr–N bond lengths are 2.33 Å. Pd is bonded in a 9-coordinate geometry to six Zr atoms. N is bonded to six equivalent Zr atoms to form corner-sharing NZr6 octahedra. The corner-sharing octahedral tilt angles are 35°.
DOI: 10.17188/1655969
title: Materials Data on LiV6O15 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: 10.17188/1655970
title: Materials Data on Li2TiN2 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: 10.17188/1655971
title: Materials Data on Yb3Hf by Materials Project

description: Yb3Hf is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a distorted body-centered cubic geometry to four equivalent Yb and four equivalent Hf atoms. All Yb–Yb bond lengths are 3.44 Å. All Yb–Hf bond lengths are 3.44 Å. In the second Yb site, Yb is bonded in a 8-coordinate geometry to eight equivalent Yb and six equivalent Hf atoms. All Yb–Hf bond lengths are 3.98 Å. Hf is bonded in a distorted body-centered cubic geometry to fourteen Yb atoms.
DOI: 10.17188/1655972
title: Materials Data on YThRe4 by Materials Project

description: ThYRe4 is Cubic Laves-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to three equivalent Th, one Y, and twelve Re atoms. All Th–Th bond lengths are 3.31 Å. The Th–Y bond length is 3.46 Å. There are a spread of Th–Re bond distances ranging from 3.17–3.30 Å. Y is bonded in a 12-coordinate geometry to one Th and twelve Re atoms. There are a spread of Y–Re bond distances ranging from 3.17–3.19 Å. There are three inequivalent Re sites. In the first Re site, Re is bonded to six equivalent Th and six equivalent Re atoms to form ReTh6Re6 cuboctahedra that share corners with twelve equivalent ReY3Th3Re6 cuboctahedra, edges with six equivalent ReTh6Re6 cuboctahedra, and faces with twenty ReY6Re6 cuboctahedra. All Re–Re bond lengths are 2.85 Å. In the second Re site, Re is bonded to six equivalent Y and six equivalent Re atoms to form ReY6Re6 cuboctahedra that share corners with twelve equivalent ReY3Th3Re6 cuboctahedra, edges with six equivalent ReY6Re6 cuboctahedra, and faces with twenty ReTh6Re6 cuboctahedra. All Re–Re bond lengths are 2.74 Å. In the third Re site, Re is bonded to three equivalent Th, three equivalent Y, and six Re atoms to form ReY3Th3Re6 cuboctahedra that share corners with eighteen ReTh6Re6 cuboctahedra, edges with six equivalent ReY3Th3Re6 cuboctahedra, and faces with eighteen ReTh6Re6 cuboctahedra. There are two shorter (2.65 Å) and two longer (2.76 Å) Re–Re bond lengths.
DOI: 10.17188/1655973
title: Materials Data on Li2VOF4 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: 10.17188/1655974
title: Materials Data on Na3V2(PO4)3 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1655975
title: Materials Data on GaPd by Materials Project

description: PdGa is alpha-derived structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Pd is bonded in a 7-coordinate geometry to seven equivalent Ga atoms. There are a spread of Pd–Ga bond distances ranging from 2.57–2.75 Å. Ga is bonded in a 7-coordinate geometry to seven equivalent Pd atoms.
DOI: 10.17188/1655976
title: Materials Data on Na2Ga2Se3 by Materials Project

description: Na2Ga2Se3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing NaSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Na–Se bond distances ranging from 3.03–3.09 Å. In the second Na1+ site, Na1+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing NaSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are two shorter (3.02 Å) and four longer (3.10 Å) Na–Se bond lengths. In the third Na1+ site, Na1+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing NaSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are two shorter (3.23 Å) and four longer (3.25 Å) Na–Se bond lengths. Ga2+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of Ga–Se bond distances ranging from 2.49–2.51 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Na1+ and two equivalent Ga2+ atoms to form a mixture of edge and corner-sharing SeNa4Ga2 octahedra. The corner-sharing octahedra tilt angles range from 0–80°. In the second Se2- site, Se2- is bonded to four Na1+ and two equivalent Ga2+ atoms to form a mixture of edge and corner-sharing SeNa4Ga2 octahedra. The corner-sharing octahedra tilt angles range from 0–79°.
DOI: 10.17188/1655977
title: Materials Data on Li2Ni(CO3)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: 10.17188/1655978
title: Materials Data on LiSnPt2 by Materials Project

description: LiPt2Sn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li1+ is bonded in a body-centered cubic geometry to eight equivalent Pt2- atoms. All Li–Pt bond lengths are 2.75 Å. Pt2- is bonded in a body-centered cubic geometry to four equivalent Li1+ and four equivalent Sn3+ atoms. All Pt–Sn bond lengths are 2.75 Å. Sn3+ is bonded in a body-centered cubic geometry to eight equivalent Pt2- atoms.
DOI: 10.17188/1655979
title: Materials Data on RbOs2O9 by Materials Project

description: RbOs2O9 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Rb is bonded in a 10-coordinate geometry to fourteen O atoms. There are a spread of Rb–O bond distances ranging from 3.09–3.58 Å. There are two inequivalent Os sites. In the first Os site, Os is bonded to five O atoms to form distorted corner-sharing OsO5 trigonal bipyramids. There are a spread of Os–O bond distances ranging from 1.74–2.21 Å. In the second Os site, Os is bonded to five O atoms to form distorted corner-sharing OsO5 trigonal bipyramids. There are a spread of Os–O bond distances ranging from 1.74–2.26 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to two equivalent Rb and one Os atom. In the second O site, O is bonded in a single-bond geometry to two equivalent Rb and one Os atom. In the third O site, O is bonded in a single-bond geometry to one Rb and one Os atom. In the fourth O site, O is bonded in a single-bond geometry to two equivalent Rb and one Os atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one Rb and two Os atoms. In the sixth O site, O is bonded in a distorted single-bond geometry to two equivalent Rb and one Os atom. In the seventh O site, O is bonded in a single-bond geometry to two equivalent Rb and one Os atom. In the eighth O site, O is bonded in a single-bond geometry to one Rb and one Os atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one Rb and one Os atom.
DOI: 10.17188/1655980
title: Materials Data on UCrB4 by Materials Project

description: UCrB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. U3+ is bonded in a 2-coordinate geometry to fourteen B+1.50- atoms. There are a spread of U–B bond distances ranging from 2.60–2.72 Å. Cr3+ is bonded in a 10-coordinate geometry to ten B+1.50- atoms. There are a spread of Cr–B bond distances ranging from 2.26–2.32 Å. There are four inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent U3+, two equivalent Cr3+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.77–1.82 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent U3+, two equivalent Cr3+, and three B+1.50- atoms. There is one shorter (1.72 Å) and one longer (1.75 Å) B–B bond length. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent U3+, four equivalent Cr3+, and three B+1.50- atoms. There is one shorter (1.70 Å) and one longer (1.73 Å) B–B bond length. In the fourth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent U3+, two equivalent Cr3+, and three B+1.50- atoms.
DOI: 10.17188/1655983
title: Materials Data on Mn3BPO10 by Materials Project

description: Mn3BPO10 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 2.02–2.41 Å. In the second Mn4+ site, Mn4+ is bonded to five O2- atoms to form distorted MnO5 square pyramids that share a cornercorner with one MnO5 square pyramid, corners with two equivalent PO4 tetrahedra, and an edgeedge with one MnO5 square pyramid. There are a spread of Mn–O bond distances ranging from 1.84–2.34 Å. B3+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.29–1.85 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent MnO5 square pyramids. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Mn4+, one B3+, and one O2- atom. The O–O bond length is 1.51 Å. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Mn4+ and one O2- atom. The O–O bond length is 2.54 Å. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn4+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mn4+ and one O2- atom. The O–O bond length is 2.47 Å. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Mn4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to one B3+ and four O2- atoms.
DOI: 10.17188/1655984
title: Materials Data on Li11Ti4Mn12O32 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: 10.17188/1655985
title: Materials Data on CeNiAs by Materials Project

description: CeNiAs is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ce is bonded to six equivalent Ni and six equivalent As atoms to form a mixture of edge and face-sharing CeNi6As6 cuboctahedra. All Ce–Ni bond lengths are 3.09 Å. All Ce–As bond lengths are 3.09 Å. Ni is bonded in a 3-coordinate geometry to six equivalent Ce and three equivalent As atoms. All Ni–As bond lengths are 2.37 Å. As is bonded in a 3-coordinate geometry to six equivalent Ce and three equivalent Ni atoms.
DOI: 10.17188/1655987
title: Materials Data on C4NCl2 by Materials Project

description: CCN(CCl)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of sixteen chloromethane molecules, eight hydrogen cyanide molecules, and eight methane molecules.
DOI: 10.17188/1655988
title: Materials Data on ErTe3 by Materials Project

description: ErTe3 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two ErTe3 sheets oriented in the (0, 1, 0) direction. Er3+ is bonded in a 9-coordinate geometry to nine Te1- atoms. There are a spread of Er–Te bond distances ranging from 3.20–3.28 Å. There are three inequivalent Te1- sites. In the first Te1- site, Te1- is bonded in a 5-coordinate geometry to five equivalent Er3+ atoms. In the second Te1- site, Te1- is bonded in a 6-coordinate geometry to two equivalent Er3+ and four equivalent Te1- atoms. All Te–Te bond lengths are 3.07 Å. In the third Te1- site, Te1- is bonded in a 6-coordinate geometry to two equivalent Er3+ and four equivalent Te1- atoms.
DOI: 10.17188/1655989
title: Materials Data on Cs2CeAgF6 by Materials Project

description: Cs2CeAgF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent CeF6 octahedra, and faces with four equivalent AgF6 octahedra. All Cs–F bond lengths are 3.39 Å. Ce3+ is bonded to six equivalent F1- atoms to form CeF6 octahedra that share corners with six equivalent AgF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ce–F bond lengths are 2.30 Å. Ag1+ is bonded to six equivalent F1- atoms to form AgF6 octahedra that share corners with six equivalent CeF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–F bond lengths are 2.50 Å. F1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Ce3+, and one Ag1+ atom.
DOI: 10.17188/1655990
title: Materials Data on Sr2CuSe2(ClO3)2 by Materials Project

description: Sr2CuSe2(O3Cl)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 10-coordinate geometry to seven O2- and three equivalent Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.58–3.24 Å. There are a spread of Sr–Cl bond distances ranging from 3.04–3.27 Å. Cu2+ is bonded in a distorted octahedral geometry to four O2- and two equivalent Cl1- atoms. There are two shorter (2.01 Å) and two longer (2.02 Å) Cu–O bond lengths. Both Cu–Cl bond lengths are 2.77 Å. Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.69 Å) and two longer (1.76 Å) Se–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one Cu2+, and one Se4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Sr2+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Cu2+, and one Se4+ atom. Cl1- is bonded in a 3-coordinate geometry to three equivalent Sr2+ and one Cu2+ atom.
DOI: 10.17188/1655991
title: Materials Data on FeTe3BrO7 by Materials Project

description: FeTe3O7Br crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Fe3+ is bonded to five O2- atoms to form edge-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.88–2.05 Å. There are three inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.92–2.13 Å. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- and one Br1- atom. There are a spread of Te–O bond distances ranging from 1.90–2.46 Å. The Te–Br bond length is 3.28 Å. In the third Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and three equivalent Br1- atoms. There are a spread of Te–O bond distances ranging from 1.90–1.96 Å. There are a spread of Te–Br bond distances ranging from 3.21–3.37 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+, one Te4+, and one Br1- atom. The O–Br bond length is 3.37 Å. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te4+ and one Br1- atom. The O–Br bond length is 3.42 Å. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Fe3+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+ and two Te4+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Te4+ atoms. Br1- is bonded in a 6-coordinate geometry to four Te4+ and two O2- atoms.
DOI: 10.17188/1655992
title: Materials Data on Li2CoSb by Materials Project

description: Li2SbCo is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four cobalt molecules and one Li2Sb framework. In the Li2Sb framework, Li1+ is bonded to four equivalent Sb3- atoms to form a mixture of edge and corner-sharing LiSb4 tetrahedra. All Li–Sb bond lengths are 2.72 Å. Sb3- is bonded in a body-centered cubic geometry to eight equivalent Li1+ atoms.
DOI: 10.17188/1655993
title: Materials Data on TaAlRe2 by Materials Project

description: TaRe2Al crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two TaRe2Al ribbons oriented in the (1, 0, 0) direction. Ta is bonded in a linear geometry to two equivalent Re atoms. Both Ta–Re bond lengths are 2.28 Å. Re is bonded in a linear geometry to one Ta and one Al atom. The Re–Al bond length is 2.49 Å. Al is bonded in a linear geometry to two equivalent Re atoms.
DOI: 10.17188/1655994
title: Materials Data on Na3CuPHClO5 by Materials Project

description: Na3CuPHO5Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to one H1+, four O2-, and two equivalent Cl1- atoms. The Na–H bond length is 2.50 Å. There are a spread of Na–O bond distances ranging from 2.41–2.65 Å. There are one shorter (2.77 Å) and one longer (2.79 Å) Na–Cl bond lengths. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to one H1+, four O2-, and two equivalent Cl1- atoms. The Na–H bond length is 2.52 Å. There are a spread of Na–O bond distances ranging from 2.29–2.39 Å. There are one shorter (2.97 Å) and one longer (3.01 Å) Na–Cl bond lengths. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.93 Å) and two longer (2.12 Å) Cu–O bond lengths. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.54 Å) and one longer (1.66 Å) P–O bond length. H1+ is bonded in a single-bond geometry to three Na1+ and one O2- atom. The H–O bond length is 0.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one P5+ atom. In the fourth O2- site, O2- is bonded to three Na1+ and two equivalent Cu2+ atoms to form distorted corner-sharing ONa3Cu2 square pyramids. Cl1- is bonded in a 6-coordinate geometry to six Na1+ atoms.
DOI: 10.17188/1655995
title: Materials Data on Li2MnO3 by Materials Project

description: Li2MnO3 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent MnO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–15°. There are three shorter (1.95 Å) and three longer (2.43 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent MnO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Li–O bond lengths are 2.17 Å. In the third Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing LiO6 octahedra. The corner-sharing octahedral tilt angles are 8°. All Li–O bond lengths are 2.13 Å. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–15°. There are three shorter (1.99 Å) and three longer (2.07 Å) Mn–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to six Li1+ atoms to form a mixture of edge and corner-sharing OLi6 octahedra. The corner-sharing octahedra tilt angles range from 0–17°. In the second O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn4+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the third O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn4+ atoms to form distorted OLi3Mn3 octahedra that share corners with six OLi6 octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 3–17°.