cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1688222
title: Materials Data on La2VCo16 by Materials Project

description: La2VCo16 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 10-coordinate geometry to nineteen Co atoms. There are a spread of La–Co bond distances ranging from 3.01–3.26 Å. In the second La site, La is bonded in a 9-coordinate geometry to one V and eighteen Co atoms. The La–V bond length is 3.14 Å. There are a spread of La–Co bond distances ranging from 3.01–3.30 Å. V is bonded in a 1-coordinate geometry to one La and thirteen Co atoms. There are a spread of V–Co bond distances ranging from 2.29–2.67 Å. There are five inequivalent Co sites. In the first Co site, Co is bonded to three La, one V, and eight Co atoms to form a mixture of edge, corner, and face-sharing CoLa3VCo8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.40–2.60 Å. In the second Co site, Co is bonded to three La and nine Co atoms to form a mixture of edge, corner, and face-sharing CoLa3Co9 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.40–2.61 Å. In the third Co site, Co is bonded to two La, one V, and nine Co atoms to form a mixture of distorted edge, corner, and face-sharing CoLa2VCo9 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.38–2.67 Å. In the fourth Co site, Co is bonded to two La, one V, and nine Co atoms to form a mixture of distorted edge, corner, and face-sharing CoLa2VCo9 cuboctahedra. The Co–Co bond length is 2.58 Å. In the fifth Co site, Co is bonded in a distorted single-bond geometry to one La, one V, and twelve Co atoms.
DOI: 10.17188/1688223
title: Materials Data on Li3Ni5O8 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: 10.17188/1688225
title: Materials Data on LiMn3Al2(HO2)6 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: 10.17188/1688226
title: Materials Data on ErNp3 by Materials Project

description: Np3Er is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Np sites. In the first Np site, Np is bonded to eight Np and four equivalent Er atoms to form NpEr4Np8 cuboctahedra that share corners with twelve equivalent NpEr4Np8 cuboctahedra, edges with eight equivalent ErNp12 cuboctahedra, edges with sixteen NpEr4Np8 cuboctahedra, faces with four equivalent ErNp12 cuboctahedra, and faces with fourteen NpEr4Np8 cuboctahedra. All Np–Np bond lengths are 3.20 Å. All Np–Er bond lengths are 3.20 Å. In the second Np site, Np is bonded to eight equivalent Np and four equivalent Er atoms to form NpEr4Np8 cuboctahedra that share corners with four equivalent NpEr4Np8 cuboctahedra, corners with eight equivalent ErNp12 cuboctahedra, edges with twenty-four NpEr4Np8 cuboctahedra, faces with six equivalent ErNp12 cuboctahedra, and faces with twelve NpEr4Np8 cuboctahedra. All Np–Er bond lengths are 3.20 Å. Er is bonded to twelve Np atoms to form ErNp12 cuboctahedra that share corners with four equivalent ErNp12 cuboctahedra, corners with eight equivalent NpEr4Np8 cuboctahedra, edges with eight equivalent ErNp12 cuboctahedra, edges with sixteen equivalent NpEr4Np8 cuboctahedra, faces with four equivalent ErNp12 cuboctahedra, and faces with fourteen NpEr4Np8 cuboctahedra.
DOI: 10.17188/1688227
title: Materials Data on NaNiO2 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: 10.17188/1688228
title: Materials Data on ZrGa3 by Materials Project

description: ZrGa3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Zr is bonded to twelve Ga atoms to form ZrGa12 cuboctahedra that share corners with eight equivalent ZrGa12 cuboctahedra, edges with four equivalent ZrGa12 cuboctahedra, edges with sixteen GaZr4Ga8 cuboctahedra, faces with five equivalent ZrGa12 cuboctahedra, and faces with eight GaZr4Ga8 cuboctahedra. There are a spread of Zr–Ga bond distances ranging from 2.83–3.06 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted rectangular see-saw-like geometry to four equivalent Zr and eight Ga atoms. There are four shorter (2.97 Å) and four longer (2.98 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to four equivalent Zr and eight Ga atoms to form distorted GaZr4Ga8 cuboctahedra that share corners with twelve GaZr4Ga8 cuboctahedra, edges with eight equivalent ZrGa12 cuboctahedra, edges with eight equivalent GaZr4Ga8 cuboctahedra, faces with four equivalent ZrGa12 cuboctahedra, and faces with ten GaZr4Ga8 cuboctahedra. All Ga–Ga bond lengths are 2.82 Å. In the third Ga site, Ga is bonded to four equivalent Zr and eight Ga atoms to form GaZr4Ga8 cuboctahedra that share corners with twelve GaZr4Ga8 cuboctahedra, edges with eight equivalent ZrGa12 cuboctahedra, edges with eight equivalent GaZr4Ga8 cuboctahedra, faces with four equivalent ZrGa12 cuboctahedra, and faces with ten GaZr4Ga8 cuboctahedra. All Ga–Ga bond lengths are 2.82 Å.
DOI: 10.17188/1688229
title: Materials Data on NdSiNi by Materials Project

description: NdNiSi crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. Nd3+ is bonded to six equivalent Si4- atoms to form a mixture of distorted face, edge, and corner-sharing NdSi6 pentagonal pyramids. There are four shorter (3.11 Å) and two longer (3.12 Å) Nd–Si bond lengths. Ni1+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Ni–Si bond lengths are 2.34 Å. Si4- is bonded in a 9-coordinate geometry to six equivalent Nd3+ and three equivalent Ni1+ atoms.
DOI: 10.17188/1688230
title: Materials Data on CeMg6Al by Materials Project

description: Mg6CeAl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg, two equivalent Ce, and one Al atom. There are a spread of Mg–Mg bond distances ranging from 3.23–3.35 Å. There are one shorter (3.38 Å) and one longer (3.42 Å) Mg–Ce bond lengths. The Mg–Al bond length is 3.33 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg, two equivalent Ce, and two equivalent Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.17–3.49 Å. Both Mg–Ce bond lengths are 3.30 Å. Both Mg–Al bond lengths are 3.21 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Al atoms to form distorted MgMg10Al2 cuboctahedra that share corners with six equivalent MgMg10Al2 cuboctahedra, faces with two equivalent MgMg10Al2 cuboctahedra, and faces with six equivalent CeMg10Al2 cuboctahedra. Both Mg–Mg bond lengths are 3.30 Å. Both Mg–Al bond lengths are 3.29 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg and two equivalent Ce atoms. Both Mg–Ce bond lengths are 3.30 Å. Ce is bonded to ten Mg and two equivalent Al atoms to form CeMg10Al2 cuboctahedra that share corners with six equivalent CeMg10Al2 cuboctahedra, faces with two equivalent CeMg10Al2 cuboctahedra, and faces with six equivalent MgMg10Al2 cuboctahedra. Both Ce–Al bond lengths are 3.30 Å. Al is bonded in a 10-coordinate geometry to eight Mg and two equivalent Ce atoms.
DOI: 10.17188/1688232
title: Materials Data on Ba2LuReO6 by Materials Project

description: Ba2LuReO6 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent LuO6 octahedra, and faces with four equivalent ReO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.90–3.03 Å. Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with six equivalent ReO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–4°. All Lu–O bond lengths are 2.20 Å. Re5+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six equivalent LuO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–4°. There is two shorter (1.99 Å) and four longer (2.00 Å) Re–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Lu3+, and one Re5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Lu3+, and one Re5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Lu3+, and one Re5+ atom.
DOI: 10.17188/1688233
title: Materials Data on Ba3UO6 by Materials Project

description: Ba3UO6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent BaO6 octahedra, and faces with four equivalent UO6 octahedra. All Ba–O bond lengths are 3.28 Å. In the second Ba2+ site, Ba2+ is bonded to six equivalent O2- atoms to form BaO6 octahedra that share corners with six equivalent UO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–O bond lengths are 2.54 Å. U6+ is bonded to six equivalent O2- atoms to form UO6 octahedra that share corners with six equivalent BaO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All U–O bond lengths are 2.09 Å. O2- is bonded in a distorted linear geometry to five Ba2+ and one U6+ atom.
DOI: 10.17188/1688235
title: Materials Data on PuNpB4 by Materials Project

description: PuNpB4 is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Pu3+ is bonded to twelve equivalent B+1.50- atoms to form PuB12 cuboctahedra that share edges with twelve equivalent NpB12 cuboctahedra, faces with two equivalent NpB12 cuboctahedra, and faces with six equivalent PuB12 cuboctahedra. All Pu–B bond lengths are 2.69 Å. Np3+ is bonded to twelve equivalent B+1.50- atoms to form NpB12 cuboctahedra that share edges with twelve equivalent PuB12 cuboctahedra, faces with two equivalent PuB12 cuboctahedra, and faces with six equivalent NpB12 cuboctahedra. All Np–B bond lengths are 2.68 Å. B+1.50- is bonded in a 3-coordinate geometry to three equivalent Pu3+, three equivalent Np3+, and three equivalent B+1.50- atoms. All B–B bond lengths are 1.79 Å.
DOI: 10.17188/1688236
title: Materials Data on Rb3(SeO4)2 by Materials Project

description: Rb3(SeO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Rb–O bond distances ranging from 2.93–3.36 Å. In the second Rb site, Rb is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Rb–O bond distances ranging from 2.95–3.25 Å. Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.66–1.71 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three Rb and one Se atom. In the second O site, O is bonded in a distorted single-bond geometry to four Rb and one Se atom. In the third O site, O is bonded in a distorted single-bond geometry to four Rb and one Se atom. In the fourth O site, O is bonded in a 1-coordinate geometry to three Rb and one Se atom.
DOI: 10.17188/1688237
title: Materials Data on KAl2P2H4O11 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: 10.17188/1688238
title: Materials Data on Pr3Hg by Materials Project

description: Pr3Hg is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded to eight Pr and four equivalent Hg atoms to form distorted PrPr8Hg4 cuboctahedra that share corners with twelve equivalent PrPr8Hg4 cuboctahedra, edges with eight equivalent PrPr8Hg4 cuboctahedra, edges with eight equivalent HgPr12 cuboctahedra, faces with four equivalent HgPr12 cuboctahedra, and faces with ten equivalent PrPr8Hg4 cuboctahedra. There are four shorter (3.44 Å) and four longer (3.58 Å) Pr–Pr bond lengths. All Pr–Hg bond lengths are 3.58 Å. In the second Pr site, Pr is bonded in a square co-planar geometry to eight equivalent Pr and four equivalent Hg atoms. All Pr–Hg bond lengths are 3.44 Å. Hg is bonded to twelve Pr atoms to form HgPr12 cuboctahedra that share corners with four equivalent HgPr12 cuboctahedra, edges with eight equivalent HgPr12 cuboctahedra, edges with sixteen equivalent PrPr8Hg4 cuboctahedra, faces with four equivalent HgPr12 cuboctahedra, and faces with eight equivalent PrPr8Hg4 cuboctahedra.
DOI: 10.17188/1688239
title: Materials Data on MnOF 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: 10.17188/1688240
title: Materials Data on Ac2ZnHg by Materials Project

description: Ac2HgZn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ac is bonded in a body-centered cubic geometry to four equivalent Hg and four equivalent Zn atoms. All Ac–Hg bond lengths are 3.45 Å. All Ac–Zn bond lengths are 3.45 Å. Hg is bonded in a body-centered cubic geometry to eight equivalent Ac atoms. Zn is bonded in a body-centered cubic geometry to eight equivalent Ac atoms.
DOI: 10.17188/1688241
title: Materials Data on Ba2TaMnO6 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: 10.17188/1688242
title: Materials Data on Li2FeNiO4 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: 10.17188/1688243
title: Materials Data on Cs2YCuCl6 by Materials Project

description: Cs2YCuCl6 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 Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent YCl6 octahedra, and faces with four equivalent CuCl6 octahedra. All Cs–Cl bond lengths are 3.73 Å. Y3+ is bonded to six equivalent Cl1- atoms to form YCl6 octahedra that share corners with six equivalent CuCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Y–Cl bond lengths are 2.66 Å. Cu1+ is bonded to six equivalent Cl1- atoms to form CuCl6 octahedra that share corners with six equivalent YCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Cl bond lengths are 2.61 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Y3+, and one Cu1+ atom.
DOI: 10.17188/1688244
title: Materials Data on HoFe3(BO3)4 by Materials Project

description: HoFe3(BO3)4 is Calcite-derived structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. Ho3+ is bonded to six equivalent O2- atoms to form distorted HoO6 pentagonal pyramids that share corners with six equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Ho–O bond lengths are 2.35 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent HoO6 pentagonal pyramids and edges with two equivalent FeO6 octahedra. There are two shorter (2.01 Å) and four longer (2.05 Å) Fe–O bond lengths. 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 (1.38 Å) and two longer (1.39 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ho3+, one Fe3+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe3+ and one B3+ atom.
DOI: 10.17188/1688245
title: Materials Data on Co8RhS8 by Materials Project

description: RhCo8S8 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rh3+ is bonded to six equivalent S2- atoms to form RhS6 octahedra that share corners with twenty-four equivalent CoS4 tetrahedra. All Rh–S bond lengths are 2.42 Å. Co+1.62+ is bonded to four S2- atoms to form CoS4 tetrahedra that share corners with three equivalent RhS6 octahedra, corners with six equivalent CoS4 tetrahedra, and edges with three equivalent CoS4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are one shorter (2.12 Å) and three longer (2.18 Å) Co–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a tetrahedral geometry to four equivalent Co+1.62+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one Rh3+ and four equivalent Co+1.62+ atoms.
DOI: 10.17188/1688246
title: Materials Data on CdCoCu3Se4 by Materials Project

description: CoCu3CdSe4 crystallizes in the cubic P-43m space group. The structure is three-dimensional. Co2+ is bonded to four equivalent Se2- atoms to form CoSe4 tetrahedra that share corners with four equivalent CdSe4 tetrahedra and edges with six equivalent CuSe4 tetrahedra. All Co–Se bond lengths are 2.37 Å. Cu+1.33+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CdSe4 tetrahedra, corners with eight equivalent CuSe4 tetrahedra, and edges with two equivalent CoSe4 tetrahedra. All Cu–Se bond lengths are 2.47 Å. Cd2+ is bonded to four equivalent Se2- atoms to form CdSe4 tetrahedra that share corners with four equivalent CoSe4 tetrahedra and corners with twelve equivalent CuSe4 tetrahedra. All Cd–Se bond lengths are 2.65 Å. Se2- is bonded in a distorted pentagonal planar geometry to one Co2+, three equivalent Cu+1.33+, and one Cd2+ atom.
DOI: 10.17188/1688247
title: Materials Data on UFeO4 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: 10.17188/1688249
title: Materials Data on Eu4As2O by Materials Project

description: Eu4As2O is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded in a distorted linear geometry to four equivalent As3- and two equivalent O2- atoms. All Eu–As bond lengths are 3.22 Å. Both Eu–O bond lengths are 2.38 Å. In the second Eu2+ site, Eu2+ is bonded in a 6-coordinate geometry to five equivalent As3- and one O2- atom. There are one shorter (3.05 Å) and four longer (3.42 Å) Eu–As bond lengths. The Eu–O bond length is 2.78 Å. As3- is bonded in a 9-coordinate geometry to nine Eu2+ atoms. O2- is bonded to six Eu2+ atoms to form corner-sharing OEu6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1688251
title: Materials Data on SrCr2O4 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: 10.17188/1688252
title: Materials Data on Sc2CdSe4 by Materials Project

description: Sc2CdSe4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Sc3+ is bonded to six equivalent Se2- atoms to form ScSe6 octahedra that share corners with six equivalent CdSe4 tetrahedra and edges with six equivalent ScSe6 octahedra. All Sc–Se bond lengths are 2.73 Å. Cd2+ is bonded to four equivalent Se2- atoms to form CdSe4 tetrahedra that share corners with twelve equivalent ScSe6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Cd–Se bond lengths are 2.67 Å. Se2- is bonded to three equivalent Sc3+ and one Cd2+ atom to form a mixture of distorted edge and corner-sharing SeSc3Cd trigonal pyramids.
DOI: 10.17188/1688253
title: Materials Data on YMnFe by Materials Project

description: YFeMn crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to four equivalent Y, six equivalent Mn, and six equivalent Fe atoms. There are two shorter (3.15 Å) and two longer (3.16 Å) Y–Y bond lengths. There are four shorter (3.00 Å) and two longer (3.04 Å) Y–Mn bond lengths. There are two shorter (3.00 Å) and four longer (3.04 Å) Y–Fe bond lengths. Mn is bonded to six equivalent Y, two equivalent Mn, and four equivalent Fe atoms to form MnY6Mn2Fe4 cuboctahedra that share corners with eight equivalent FeY6Mn4Fe2 cuboctahedra, corners with ten equivalent MnY6Mn2Fe4 cuboctahedra, edges with six equivalent MnY6Mn2Fe4 cuboctahedra, faces with six equivalent MnY6Mn2Fe4 cuboctahedra, and faces with twelve equivalent FeY6Mn4Fe2 cuboctahedra. Both Mn–Mn bond lengths are 2.61 Å. All Mn–Fe bond lengths are 2.58 Å. Fe is bonded to six equivalent Y, four equivalent Mn, and two equivalent Fe atoms to form FeY6Mn4Fe2 cuboctahedra that share corners with eight equivalent MnY6Mn2Fe4 cuboctahedra, corners with ten equivalent FeY6Mn4Fe2 cuboctahedra, edges with six equivalent FeY6Mn4Fe2 cuboctahedra, faces with six equivalent FeY6Mn4Fe2 cuboctahedra, and faces with twelve equivalent MnY6Mn2Fe4 cuboctahedra. Both Fe–Fe bond lengths are 2.55 Å.