cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1683987
title: Materials Data on SnBi4Te7 by Materials Project

description: SnBi4Te7 is MAX Phase-like structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Bi2Te3 sheet oriented in the (0, 0, 1) direction and one SnBi2Te4 sheet oriented in the (0, 0, 1) direction. In the Bi2Te3 sheet, Bi3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing BiTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (3.10 Å) and three longer (3.27 Å) Bi–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Bi3+ atoms. In the second Te2- site, Te2- is bonded to six equivalent Bi3+ atoms to form edge-sharing TeBi6 octahedra. In the SnBi2Te4 sheet, Sn2+ is bonded to six equivalent Te2- atoms to form SnTe6 octahedra that share corners with six equivalent BiTe6 octahedra, edges with six equivalent SnTe6 octahedra, and edges with six equivalent BiTe6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Sn–Te bond lengths are 3.19 Å. Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with three equivalent SnTe6 octahedra, edges with three equivalent SnTe6 octahedra, and edges with six equivalent BiTe6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are three shorter (3.09 Å) and three longer (3.31 Å) Bi–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three equivalent Sn2+ and three equivalent Bi3+ atoms to form a mixture of corner and edge-sharing TeSn3Bi3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Bi3+ atoms.
DOI: 10.17188/1683989
title: Materials Data on Ta3As by Materials Project

description: Ta3As crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. there are three inequivalent Ta sites. In the first Ta site, Ta is bonded in a 2-coordinate geometry to two equivalent As atoms. There are one shorter (2.64 Å) and one longer (2.68 Å) Ta–As bond lengths. In the second Ta site, Ta is bonded in a distorted see-saw-like geometry to four equivalent As atoms. There are a spread of Ta–As bond distances ranging from 2.63–2.68 Å. In the third Ta site, Ta is bonded in a 2-coordinate geometry to three equivalent As atoms. There are a spread of Ta–As bond distances ranging from 2.61–2.91 Å. As is bonded in a 9-coordinate geometry to nine Ta atoms.
DOI: 10.17188/1683990
title: Materials Data on KFeAs2O7 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: 10.17188/1683991
title: Materials Data on Na2CoCSO7 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: 10.17188/1683992
title: Materials Data on CaSmCrO4 by Materials Project

description: SmCaCrO4 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.24–2.75 Å. Sm3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.26–2.74 Å. Cr3+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Cr–O bond distances ranging from 1.97–2.10 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ca2+, two equivalent Sm3+, and two equivalent Cr3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, two equivalent Sm3+, and one Cr3+ atom. In the third O2- site, O2- is bonded to two equivalent Ca2+, two equivalent Sm3+, and one Cr3+ atom to form distorted corner-sharing OCa2Sm2Cr square pyramids.
DOI: 10.17188/1683993
title: Materials Data on Hf3As2 by Materials Project

description: Hf3As2 is Stibnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Hf sites. In the first Hf site, Hf is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Hf–As bond distances ranging from 2.72–2.80 Å. In the second Hf site, Hf is bonded to five As atoms to form edge-sharing HfAs5 square pyramids. There are a spread of Hf–As bond distances ranging from 2.68–2.73 Å. In the third Hf site, Hf is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Hf–As bond distances ranging from 2.71–3.12 Å. There are two inequivalent As sites. In the first As site, As is bonded to seven Hf atoms to form a mixture of distorted corner and edge-sharing AsHf7 pentagonal bipyramids. In the second As site, As is bonded in a 8-coordinate geometry to eight Hf atoms.
DOI: 10.17188/1683994
title: Materials Data on Ni6OF11 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: 10.17188/1683995
title: Materials Data on BaSrTl2 by Materials Project

description: BaSrTl2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two BaSrTl2 ribbons oriented in the (1, 0, 0) direction. Ba is bonded in a linear geometry to two equivalent Tl atoms. Both Ba–Tl bond lengths are 3.15 Å. Sr is bonded in a linear geometry to two equivalent Tl atoms. Both Sr–Tl bond lengths are 3.08 Å. Tl is bonded in a linear geometry to one Ba and one Sr atom.
DOI: 10.17188/1683996
title: Materials Data on Na by Materials Project

description: Na crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 8-coordinate geometry to eight Na atoms. There are a spread of Na–Na bond distances ranging from 3.47–3.75 Å. In the second Na site, Na is bonded in a 8-coordinate geometry to eight Na atoms. Both Na–Na bond lengths are 3.68 Å.
DOI: 10.17188/1683997
title: Materials Data on PH8NO4 by Materials Project

description: NH4P(HO)4 crystallizes in the tetragonal I-42d space group. The structure is zero-dimensional and consists of four ammonium molecules and four tetrahydroxyphosphanium molecules.
DOI: 10.17188/1683998
title: Materials Data on Rb3MoF6 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: 10.17188/1683999
title: Materials Data on CrN2 by Materials Project

description: CrN2 is Low Tridymite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There is two shorter (1.72 Å) and two longer (1.73 Å) Cr–N bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 150 degrees geometry to two equivalent Cr6+ atoms. In the second N3- site, N3- is bonded in a bent 150 degrees geometry to two equivalent Cr6+ atoms. In the third N3- site, N3- is bonded in a linear geometry to two equivalent Cr6+ atoms.
DOI: 10.17188/1684000
title: Materials Data on Mg2MnCo3S8 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: 10.17188/1684001
title: Materials Data on Tb2ZrS5 by Materials Project

description: Tb2ZrS5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.83–2.98 Å. Zr4+ is bonded to seven S2- atoms to form distorted edge-sharing ZrS7 pentagonal bipyramids. There are a spread of Zr–S bond distances ranging from 2.53–2.72 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Tb3+ and two equivalent Zr4+ atoms to form distorted STb2Zr2 tetrahedra that share corners with four equivalent STb4Zr square pyramids, corners with six equivalent STb2Zr2 tetrahedra, corners with four STb4Zr trigonal bipyramids, an edgeedge with one STb4Zr square pyramid, an edgeedge with one STb2Zr2 tetrahedra, and edges with four STb4Zr trigonal bipyramids. In the second S2- site, S2- is bonded to four equivalent Tb3+ and one Zr4+ atom to form distorted STb4Zr trigonal bipyramids that share corners with five equivalent STb4Zr square pyramids, corners with four equivalent STb2Zr2 tetrahedra, corners with five STb4Zr trigonal bipyramids, edges with two equivalent STb4Zr square pyramids, edges with four equivalent STb2Zr2 tetrahedra, and edges with four equivalent STb4Zr trigonal bipyramids. In the third S2- site, S2- is bonded to four equivalent Tb3+ and one Zr4+ atom to form STb4Zr square pyramids that share corners with eight equivalent STb2Zr2 tetrahedra, corners with nine STb4Zr trigonal bipyramids, edges with two equivalent STb4Zr square pyramids, edges with two equivalent STb2Zr2 tetrahedra, edges with three STb4Zr trigonal bipyramids, and a faceface with one STb4Zr trigonal bipyramid. In the fourth S2- site, S2- is bonded to four equivalent Tb3+ and one Zr4+ atom to form distorted STb4Zr trigonal bipyramids that share corners with four equivalent STb4Zr square pyramids, corners with four equivalent STb2Zr2 tetrahedra, corners with five STb4Zr trigonal bipyramids, an edgeedge with one STb4Zr square pyramid, edges with four equivalent STb2Zr2 tetrahedra, edges with four equivalent STb4Zr trigonal bipyramids, and a faceface with one STb4Zr square pyramid.
DOI: 10.17188/1684002
title: Materials Data on Pu3Zr by Materials Project

description: Pu3Zr is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Pu sites. In the first Pu site, Pu is bonded to eight Pu and four equivalent Zr atoms to form PuPu8Zr4 cuboctahedra that share corners with twelve equivalent PuPu8Zr4 cuboctahedra, edges with eight equivalent ZrPu12 cuboctahedra, edges with sixteen PuPu8Zr4 cuboctahedra, faces with four equivalent ZrPu12 cuboctahedra, and faces with fourteen PuPu8Zr4 cuboctahedra. There are four shorter (3.22 Å) and four longer (3.25 Å) Pu–Pu bond lengths. All Pu–Zr bond lengths are 3.22 Å. In the second Pu site, Pu is bonded to eight equivalent Pu and four equivalent Zr atoms to form PuPu8Zr4 cuboctahedra that share corners with four equivalent PuPu8Zr4 cuboctahedra, corners with eight equivalent ZrPu12 cuboctahedra, edges with twenty-four PuPu8Zr4 cuboctahedra, faces with six equivalent ZrPu12 cuboctahedra, and faces with twelve PuPu8Zr4 cuboctahedra. All Pu–Zr bond lengths are 3.25 Å. Zr is bonded to twelve Pu atoms to form ZrPu12 cuboctahedra that share corners with four equivalent ZrPu12 cuboctahedra, corners with eight equivalent PuPu8Zr4 cuboctahedra, edges with eight equivalent ZrPu12 cuboctahedra, edges with sixteen equivalent PuPu8Zr4 cuboctahedra, faces with four equivalent ZrPu12 cuboctahedra, and faces with fourteen PuPu8Zr4 cuboctahedra.
DOI: 10.17188/1684003
title: Materials Data on B2O3 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: 10.17188/1684004
title: Materials Data on Mg(CrS2)4 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: 10.17188/1684005
title: Materials Data on PbWO2 by Materials Project

description: WPbO2 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. W2+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- atoms. There are two shorter (2.04 Å) and two longer (2.17 Å) W–O bond lengths. Pb2+ is bonded to six equivalent O2- atoms to form edge-sharing PbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.68–3.13 Å. O2- is bonded in a 5-coordinate geometry to two equivalent W2+ and three equivalent Pb2+ atoms.
DOI: 10.17188/1684006
title: Materials Data on Pb4Se3S by Materials Project

description: Pb4Se3S is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to five Se2- and one S2- atom to form a mixture of corner and edge-sharing PbSe5S octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (3.08 Å) and one longer (3.14 Å) Pb–Se bond lengths. The Pb–S bond length is 3.05 Å. In the second Pb2+ site, Pb2+ is bonded to six Se2- atoms to form PbSe6 octahedra that share corners with six PbSe6 octahedra and edges with twelve PbSe5S octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (3.08 Å) and two longer (3.10 Å) Pb–Se bond lengths. In the third Pb2+ site, Pb2+ is bonded to two equivalent Se2- and four equivalent S2- atoms to form PbSe2S4 octahedra that share corners with six PbSe6 octahedra and edges with twelve PbSe5S octahedra. The corner-sharing octahedral tilt angles are 0°. Both Pb–Se bond lengths are 3.09 Å. All Pb–S bond lengths are 3.08 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six Pb2+ atoms to form SePb6 octahedra that share corners with six equivalent SePb6 octahedra, edges with four equivalent SPb6 octahedra, and edges with eight SePb6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second Se2- site, Se2- is bonded to six Pb2+ atoms to form SePb6 octahedra that share corners with two equivalent SPb6 octahedra, corners with four equivalent SePb6 octahedra, and edges with twelve SePb6 octahedra. The corner-sharing octahedral tilt angles are 0°. S2- is bonded to six Pb2+ atoms to form SPb6 octahedra that share corners with two equivalent SePb6 octahedra, corners with four equivalent SPb6 octahedra, edges with four equivalent SPb6 octahedra, and edges with eight equivalent SePb6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1684007
title: Materials Data on Os3Cl by Materials Project

description: OsOs2Cl is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional and consists of two osmium molecules and one Os2Cl framework. In the Os2Cl framework, Os+0.33+ is bonded to four equivalent Cl1- atoms to form a mixture of edge and corner-sharing OsCl4 tetrahedra. All Os–Cl bond lengths are 2.69 Å. Cl1- is bonded in a body-centered cubic geometry to eight equivalent Os+0.33+ atoms.
DOI: 10.17188/1684008
title: Materials Data on Er3NiGe2 by Materials Project

description: Er3NiGe2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 6-coordinate geometry to one Ni and five Ge atoms. The Er–Ni bond length is 2.81 Å. There are a spread of Er–Ge bond distances ranging from 2.94–3.15 Å. In the second Er site, Er is bonded in a 7-coordinate geometry to two equivalent Ni and five Ge atoms. Both Er–Ni bond lengths are 2.77 Å. There are a spread of Er–Ge bond distances ranging from 2.96–3.58 Å. In the third Er site, Er is bonded in a 8-coordinate geometry to three equivalent Ni and five Ge atoms. There are one shorter (2.92 Å) and two longer (2.99 Å) Er–Ni bond lengths. There are a spread of Er–Ge bond distances ranging from 2.96–3.05 Å. Ni is bonded in a 9-coordinate geometry to six Er and three Ge atoms. There are one shorter (2.47 Å) and two longer (2.49 Å) Ni–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to seven Er and two equivalent Ni atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to eight Er and one Ni atom.
DOI: 10.17188/1684009
title: Materials Data on Tm(Ni2P)2 by Materials Project

description: Tm(Ni2P)2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Tm is bonded in a 6-coordinate geometry to six equivalent P atoms. There are two shorter (2.79 Å) and four longer (2.82 Å) Tm–P bond lengths. Ni is bonded in a 3-coordinate geometry to three equivalent P atoms. All Ni–P bond lengths are 2.29 Å. P is bonded in a 9-coordinate geometry to three equivalent Tm and six equivalent Ni atoms.
DOI: 10.17188/1684010
title: Materials Data on P2O5 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: 10.17188/1684011
title: Materials Data on CeMgHg2 by Materials Project

description: MgCeHg2 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 eight equivalent Hg atoms. All Mg–Hg bond lengths are 3.18 Å. Ce is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Ce–Hg bond lengths are 3.18 Å. Hg is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Ce atoms.
DOI: 10.17188/1684014
title: Materials Data on Dy4CdPd by Materials Project

description: Dy4PdCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 3-coordinate geometry to three equivalent Pd and three equivalent Cd atoms. All Dy–Pd bond lengths are 2.88 Å. All Dy–Cd bond lengths are 3.37 Å. In the second Dy site, Dy is bonded in a distorted bent 150 degrees geometry to two equivalent Pd and two equivalent Cd atoms. Both Dy–Pd bond lengths are 2.87 Å. Both Dy–Cd bond lengths are 3.53 Å. In the third Dy site, Dy is bonded in a 4-coordinate geometry to two equivalent Pd and two equivalent Cd atoms. Both Dy–Pd bond lengths are 3.55 Å. Both Dy–Cd bond lengths are 3.26 Å. Pd is bonded in a 6-coordinate geometry to nine Dy atoms. Cd is bonded to nine Dy and three equivalent Cd atoms to form a mixture of distorted corner and face-sharing CdDy9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.19 Å.
DOI: 10.17188/1684015
title: Materials Data on Ba3Sr by Materials Project

description: Ba3Sr is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba is bonded to eight equivalent Ba and four equivalent Sr atoms to form BaBa8Sr4 cuboctahedra that share corners with four equivalent SrBa12 cuboctahedra, corners with fourteen equivalent BaBa8Sr4 cuboctahedra, edges with six equivalent SrBa12 cuboctahedra, edges with twelve equivalent BaBa8Sr4 cuboctahedra, faces with four equivalent SrBa12 cuboctahedra, and faces with sixteen equivalent BaBa8Sr4 cuboctahedra. There are a spread of Ba–Ba bond distances ranging from 4.42–4.44 Å. All Ba–Sr bond lengths are 4.43 Å. Sr is bonded to twelve equivalent Ba atoms to form SrBa12 cuboctahedra that share corners with six equivalent SrBa12 cuboctahedra, corners with twelve equivalent BaBa8Sr4 cuboctahedra, edges with eighteen equivalent BaBa8Sr4 cuboctahedra, faces with eight equivalent SrBa12 cuboctahedra, and faces with twelve equivalent BaBa8Sr4 cuboctahedra.
DOI: 10.17188/1684016
title: Materials Data on SmY(MnGe)4 by Materials Project

description: SmY(MnGe)4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sm is bonded in a 8-coordinate geometry to eight equivalent Ge atoms. All Sm–Ge bond lengths are 3.10 Å. Y is bonded in a 8-coordinate geometry to eight equivalent Ge atoms. All Y–Ge bond lengths are 3.09 Å. Mn is bonded to four Ge atoms to form a mixture of edge and corner-sharing MnGe4 tetrahedra. All Mn–Ge bond lengths are 2.43 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Sm, four equivalent Mn, and one Ge atom. The Ge–Ge bond length is 2.65 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Y, four equivalent Mn, and one Ge atom. The Ge–Ge bond length is 2.61 Å.
DOI: 10.17188/1684017
title: Materials Data on LiTiFeO4 by Materials Project

description: LiFeTiO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Li–O bond distances ranging from 2.19–2.75 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent FeO6 octahedra and edges with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Ti–O bond distances ranging from 1.89–2.08 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent TiO6 octahedra and edges with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Fe–O bond distances ranging from 2.03–2.06 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+, one Ti4+, and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded to two equivalent Li1+ and three equivalent Ti4+ atoms to form distorted OLi2Ti3 square pyramids that share corners with two equivalent OLi2Fe3 trigonal bipyramids, edges with four equivalent OLi2Ti3 square pyramids, and an edgeedge with one OLi2Fe3 trigonal bipyramid. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+, two equivalent Ti4+, and one Fe3+ atom. In the fourth O2- site, O2- is bonded to two equivalent Li1+ and three equivalent Fe3+ atoms to form distorted OLi2Fe3 trigonal bipyramids that share corners with two equivalent OLi2Ti3 square pyramids, an edgeedge with one OLi2Ti3 square pyramid, and edges with four equivalent OLi2Fe3 trigonal bipyramids.