cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1695955
title: Materials Data on Yb(ErSe2)2 by Materials Project

description: Yb(ErSe2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Yb2+ is bonded to seven Se2- atoms to form distorted YbSe7 pentagonal bipyramids that share corners with eight ErSe6 octahedra, edges with five ErSe6 octahedra, edges with two equivalent YbSe7 pentagonal bipyramids, and faces with two equivalent YbSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 13–66°. There are a spread of Yb–Se bond distances ranging from 2.97–3.13 Å. There are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six Se2- atoms to form ErSe6 octahedra that share corners with three equivalent ErSe6 octahedra, corners with four equivalent YbSe7 pentagonal bipyramids, edges with six ErSe6 octahedra, and an edgeedge with one YbSe7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Er–Se bond distances ranging from 2.82–2.92 Å. In the second Er3+ site, Er3+ is bonded to six Se2- atoms to form ErSe6 octahedra that share corners with three equivalent ErSe6 octahedra, corners with four equivalent YbSe7 pentagonal bipyramids, edges with four ErSe6 octahedra, and edges with four equivalent YbSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Er–Se bond distances ranging from 2.82–2.88 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Yb2+ and three Er3+ atoms to form a mixture of distorted edge and corner-sharing SeYb2Er3 trigonal bipyramids. In the second Se2- site, Se2- is bonded to two equivalent Yb2+ and three Er3+ atoms to form SeYb2Er3 square pyramids that share corners with two equivalent SeYb3Er2 square pyramids, corners with two equivalent SeYb2Er3 trigonal bipyramids, edges with five SeYb2Er3 square pyramids, and edges with three equivalent SeYb2Er3 trigonal bipyramids. In the third Se2- site, Se2- is bonded to three equivalent Yb2+ and two equivalent Er3+ atoms to form a mixture of edge and corner-sharing SeYb3Er2 square pyramids. In the fourth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Er3+ atoms.
DOI: 10.17188/1695956
title: Materials Data on BaHfS3 by Materials Project

description: BaHfS3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.20–3.41 Å. Hf4+ is bonded to six S2- atoms to form corner-sharing HfS6 octahedra. The corner-sharing octahedra tilt angles range from 18–22°. There are two shorter (2.53 Å) and four longer (2.54 Å) Hf–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Hf4+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two equivalent Hf4+ atoms.
DOI: 10.17188/1695958
title: Materials Data on MgPb2 by Materials Project

description: MgPb2 is Molybdenite structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two MgPb2 sheets oriented in the (0, 0, 1) direction. Mg is bonded in a 12-coordinate geometry to six equivalent Pb atoms. All Mg–Pb bond lengths are 3.20 Å. Pb is bonded in a 12-coordinate geometry to three equivalent Mg atoms.
DOI: 10.17188/1695959
title: Materials Data on TbHf by Materials Project

description: TbHf crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Tb is bonded to six equivalent Tb and six equivalent Hf atoms to form TbTb6Hf6 cuboctahedra that share corners with eighteen equivalent TbTb6Hf6 cuboctahedra, edges with six equivalent TbTb6Hf6 cuboctahedra, edges with twelve equivalent HfTb6Hf6 cuboctahedra, faces with eight equivalent TbTb6Hf6 cuboctahedra, and faces with twelve equivalent HfTb6Hf6 cuboctahedra. All Tb–Tb bond lengths are 3.38 Å. All Tb–Hf bond lengths are 3.32 Å. Hf is bonded to six equivalent Tb and six equivalent Hf atoms to form HfTb6Hf6 cuboctahedra that share corners with eighteen equivalent HfTb6Hf6 cuboctahedra, edges with six equivalent HfTb6Hf6 cuboctahedra, edges with twelve equivalent TbTb6Hf6 cuboctahedra, faces with eight equivalent HfTb6Hf6 cuboctahedra, and faces with twelve equivalent TbTb6Hf6 cuboctahedra. All Hf–Hf bond lengths are 3.38 Å.
DOI: 10.17188/1695961
title: Materials Data on Fe6O5F7 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: 10.17188/1695962
title: Materials Data on Cr3Sb(PO4)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: 10.17188/1695963
title: Materials Data on Er4OsBr4 by Materials Project

description: Er4OsBr4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to two equivalent Os and four Br atoms to form a mixture of distorted edge, face, and corner-sharing ErOs2Br4 pentagonal pyramids. There are one shorter (2.87 Å) and one longer (2.88 Å) Er–Os bond lengths. There are a spread of Er–Br bond distances ranging from 2.96–3.12 Å. In the second Er site, Er is bonded to two equivalent Os and four Br atoms to form a mixture of distorted edge, face, and corner-sharing ErOs2Br4 pentagonal pyramids. There are one shorter (2.87 Å) and one longer (2.88 Å) Er–Os bond lengths. There are a spread of Er–Br bond distances ranging from 2.95–3.09 Å. Os is bonded in a 8-coordinate geometry to eight Er atoms. There are two inequivalent Br sites. In the first Br site, Br is bonded in a 4-coordinate geometry to four Er atoms. In the second Br site, Br is bonded in a 4-coordinate geometry to four Er atoms.
DOI: 10.17188/1695964
title: Materials Data on Yb(NO3)3 by Materials Project

description: Yb(NO3)3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Yb(NO3)3 sheet oriented in the (0, 0, 1) direction. Yb3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Yb–O bond distances ranging from 2.36–2.73 Å. There are three inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.25–1.27 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.25 Å) and two longer (1.26 Å) N–O bond length. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.25 Å) and one longer (1.29 Å) N–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Yb3+ and one N5+ atom. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to one Yb3+ and one N5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Yb3+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Yb3+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Yb3+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Yb3+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Yb3+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Yb3+ and one N5+ atom. In the ninth O2- site, O2- is bonded in a distorted L-shaped geometry to one Yb3+ and one N5+ atom.
DOI: 10.17188/1695965
title: Materials Data on Tl8SnTe6Pb by Materials Project

description: Tl8PbSnTe6 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Tl1+ is bonded in a 5-coordinate geometry to five Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.20–3.66 Å. Pb2+ is bonded to six Te2- atoms to form PbTe6 octahedra that share corners with six equivalent SnTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–38°. There are four shorter (3.38 Å) and two longer (3.39 Å) Pb–Te bond lengths. Sn2+ is bonded to six Te2- atoms to form SnTe6 octahedra that share corners with six equivalent PbTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–38°. All Sn–Te bond lengths are 3.31 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 8-coordinate geometry to six equivalent Tl1+, one Pb2+, and one Sn2+ atom. In the second Te2- site, Te2- is bonded in a 10-coordinate geometry to eight equivalent Tl1+, one Pb2+, and one Sn2+ atom.
DOI: 10.17188/1695966
title: Materials Data on Tm2TeS2 by Materials Project

description: Tm2TeS2 is Corundum-derived structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Tm3+ is bonded to two equivalent Te2- and four equivalent S2- atoms to form a mixture of edge and corner-sharing TmTe2S4 octahedra. The corner-sharing octahedra tilt angles range from 0–21°. Both Tm–Te bond lengths are 3.04 Å. There are two shorter (2.69 Å) and two longer (2.70 Å) Tm–S bond lengths. Te2- is bonded in a square co-planar geometry to four equivalent Tm3+ atoms. S2- is bonded to four equivalent Tm3+ atoms to form a mixture of distorted edge and corner-sharing STm4 trigonal pyramids.
DOI: 10.17188/1695967
title: Materials Data on CsYb(WO4)2 by Materials Project

description: CsYb(WO4)2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Cs1+ is bonded to twelve O2- atoms to form distorted CsO12 cuboctahedra that share corners with four equivalent WO6 octahedra, edges with four equivalent CsO12 cuboctahedra, edges with two equivalent WO6 octahedra, faces with two equivalent CsO12 cuboctahedra, and faces with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 39–47°. There are a spread of Cs–O bond distances ranging from 3.17–3.58 Å. Yb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.34–2.47 Å. W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with two equivalent CsO12 cuboctahedra, corners with two equivalent WO6 octahedra, an edgeedge with one CsO12 cuboctahedra, an edgeedge with one WO6 octahedra, and a faceface with one CsO12 cuboctahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of W–O bond distances ranging from 1.79–2.31 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cs1+, one Yb3+, and two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one W6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Yb3+ and two equivalent W6+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Yb3+, and one W6+ atom.
DOI: 10.17188/1695968
title: Materials Data on LaTlGeSe4 by Materials Project

description: LaTlGeSe4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.11–3.37 Å. Tl1+ is bonded in a 7-coordinate geometry to six Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.31–3.56 Å. Ge4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Ge–Se bond distances ranging from 2.37–2.42 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent La3+, two equivalent Tl1+, and one Ge4+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent La3+ and one Ge4+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to one La3+, two equivalent Tl1+, and one Ge4+ atom. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent La3+, two equivalent Tl1+, and one Ge4+ atom.
DOI: 10.17188/1695969
title: Materials Data on Al11NO17 by Materials Project

description: (Al11O17)2N2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional and consists of two ammonia molecules and one Al11O17 framework. In the Al11O17 framework, there are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.06 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with six equivalent AlO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There is one shorter (1.73 Å) and three longer (1.78 Å) Al–O bond length. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–58°. There is three shorter (1.82 Å) and one longer (1.84 Å) Al–O bond length. In the fourth Al3+ site, Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent AlO4 tetrahedra and edges with six equivalent AlO6 octahedra. All Al–O bond lengths are 1.91 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Al3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three equivalent Al3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms.
DOI: 10.17188/1695970
title: Materials Data on Zr3Ga5 by Materials Project

description: Ga5Zr3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 10-coordinate geometry to ten Ga atoms. There are a spread of Zr–Ga bond distances ranging from 2.84–3.07 Å. In the second Zr site, Zr is bonded in a 9-coordinate geometry to nine Ga atoms. There are a spread of Zr–Ga bond distances ranging from 2.72–3.12 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 3-coordinate geometry to six Zr and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.62–3.06 Å. In the second Ga site, Ga is bonded in a 5-coordinate geometry to five Zr and six Ga atoms. Both Ga–Ga bond lengths are 2.81 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Zr and four Ga atoms. The Ga–Ga bond length is 2.79 Å.
DOI: 10.17188/1695971
title: Materials Data on MgCrBiO5 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: 10.17188/1695972
title: Materials Data on ZnOs by Materials Project

description: ZnOs crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Os2- is bonded to six equivalent Zn2+ atoms to form a mixture of distorted edge, corner, and face-sharing OsZn6 cuboctahedra. All Os–Zn bond lengths are 2.68 Å. Zn2+ is bonded in a 6-coordinate geometry to six equivalent Os2- atoms.
DOI: 10.17188/1695973
title: Materials Data on Rb2Ba8Mg(Sb3O)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: 10.17188/1695974
title: Materials Data on Ni6S5 by Materials Project

description: Ni6S5 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are six inequivalent Ni+1.67+ sites. In the first Ni+1.67+ site, Ni+1.67+ is bonded to five S2- atoms to form distorted NiS5 trigonal bipyramids that share corners with two equivalent NiS5 square pyramids, corners with five NiS4 tetrahedra, corners with six NiS5 trigonal bipyramids, and edges with four NiS5 trigonal bipyramids. There are one shorter (2.29 Å) and four longer (2.35 Å) Ni–S bond lengths. In the second Ni+1.67+ site, Ni+1.67+ is bonded to five S2- atoms to form distorted NiS5 trigonal bipyramids that share corners with five NiS4 tetrahedra, corners with six NiS5 trigonal bipyramids, edges with two equivalent NiS5 square pyramids, and edges with four NiS5 trigonal bipyramids. There are a spread of Ni–S bond distances ranging from 2.24–2.39 Å. In the third Ni+1.67+ site, Ni+1.67+ is bonded to five S2- atoms to form distorted NiS5 trigonal bipyramids that share corners with two equivalent NiS5 square pyramids, corners with four NiS4 tetrahedra, corners with eight NiS5 trigonal bipyramids, and edges with four NiS5 trigonal bipyramids. There are three shorter (2.31 Å) and two longer (2.33 Å) Ni–S bond lengths. In the fourth Ni+1.67+ site, Ni+1.67+ is bonded to four S2- atoms to form NiS4 tetrahedra that share corners with four equivalent NiS5 square pyramids, corners with two equivalent NiS4 tetrahedra, corners with seven NiS5 trigonal bipyramids, an edgeedge with one NiS5 square pyramid, and edges with two equivalent NiS4 tetrahedra. There are a spread of Ni–S bond distances ranging from 2.12–2.33 Å. In the fifth Ni+1.67+ site, Ni+1.67+ is bonded to four S2- atoms to form NiS4 tetrahedra that share corners with four equivalent NiS5 square pyramids, corners with two equivalent NiS4 tetrahedra, corners with seven NiS5 trigonal bipyramids, edges with two equivalent NiS4 tetrahedra, and a faceface with one NiS5 square pyramid. There are a spread of Ni–S bond distances ranging from 2.09–2.29 Å. In the sixth Ni+1.67+ site, Ni+1.67+ is bonded to five S2- atoms to form distorted NiS5 square pyramids that share corners with eight NiS4 tetrahedra, corners with four NiS5 trigonal bipyramids, edges with two equivalent NiS5 square pyramids, an edgeedge with one NiS4 tetrahedra, edges with two equivalent NiS5 trigonal bipyramids, and a faceface with one NiS4 tetrahedra. There are a spread of Ni–S bond distances ranging from 2.18–2.49 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Ni+1.67+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to six Ni+1.67+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to five Ni+1.67+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to six Ni+1.67+ atoms. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to six Ni+1.67+ atoms.
DOI: 10.17188/1695975
title: Materials Data on SeNO4 by Materials Project

description: (NO)2NO2(SeO2)2SeO4 crystallizes in the monoclinic C2 space group. The structure is zero-dimensional and consists of two nitrous acid molecules, four nitroxyl molecules, four SeO2 clusters, and two SeO4 clusters. In each SeO2 cluster, Se is bonded in a bent 120 degrees geometry to two equivalent O atoms. Both Se–O bond lengths are 1.64 Å. O is bonded in a single-bond geometry to one Se atom. In each SeO4 cluster, Se is bonded in a tetrahedral geometry to four O atoms. All Se–O bond lengths are 1.69 Å. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Se atom. In the second O site, O is bonded in a single-bond geometry to one Se atom.
DOI: 10.17188/1695976
title: Materials Data on UAlFe by Materials Project

description: UFeAl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded in a 12-coordinate geometry to three equivalent U, five Fe, and seven Al atoms. There are two shorter (3.14 Å) and one longer (3.36 Å) U–U bond lengths. There are three shorter (2.80 Å) and two longer (3.09 Å) U–Fe bond lengths. There are a spread of U–Al bond distances ranging from 3.07–3.15 Å. In the second U site, U is bonded in a 11-coordinate geometry to four U, seven Fe, and five Al atoms. The U–U bond length is 2.68 Å. There are a spread of U–Fe bond distances ranging from 2.90–3.04 Å. There are a spread of U–Al bond distances ranging from 3.00–3.15 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six U and six Al atoms to form FeU6Al6 cuboctahedra that share corners with four equivalent AlU6Al2Fe4 cuboctahedra, corners with fourteen FeU6Al6 cuboctahedra, edges with six FeU6Al6 cuboctahedra, faces with four equivalent FeU6Al2Fe4 cuboctahedra, and faces with fourteen AlU6Al2Fe4 cuboctahedra. There are a spread of Fe–Al bond distances ranging from 2.58–2.71 Å. In the second Fe site, Fe is bonded to six U, four Fe, and two equivalent Al atoms to form distorted FeU6Al2Fe4 cuboctahedra that share corners with eight FeU6Al6 cuboctahedra, corners with ten AlU6Al2Fe4 cuboctahedra, edges with two equivalent FeU6Al2Fe4 cuboctahedra, edges with four equivalent AlU6Al4Fe2 cuboctahedra, faces with eight AlU6Al2Fe4 cuboctahedra, and faces with ten FeU6Al6 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.54–2.69 Å. Both Fe–Al bond lengths are 2.46 Å. In the third Fe site, Fe is bonded to six U, four equivalent Fe, and two equivalent Al atoms to form distorted FeU6Al2Fe4 cuboctahedra that share corners with six FeU6Al6 cuboctahedra, corners with twelve AlU6Al2Fe4 cuboctahedra, edges with six FeU6Al6 cuboctahedra, faces with eight equivalent FeU6Al2Fe4 cuboctahedra, and faces with ten AlU6Al2Fe4 cuboctahedra. Both Fe–Al bond lengths are 2.48 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six U, four Fe, and two equivalent Al atoms to form distorted AlU6Al2Fe4 cuboctahedra that share corners with four equivalent AlU6Al4Fe2 cuboctahedra, corners with eight FeU6Al6 cuboctahedra, edges with six equivalent AlU6Al2Fe4 cuboctahedra, faces with eight AlU6Al2Fe4 cuboctahedra, and faces with twelve FeU6Al6 cuboctahedra. Both Al–Al bond lengths are 2.62 Å. In the second Al site, Al is bonded to six U, two equivalent Fe, and four Al atoms to form distorted AlU6Al4Fe2 cuboctahedra that share corners with eight AlU6Al2Fe4 cuboctahedra, corners with ten FeU6Al2Fe4 cuboctahedra, edges with two equivalent AlU6Al4Fe2 cuboctahedra, edges with four equivalent FeU6Al2Fe4 cuboctahedra, faces with eight FeU6Al6 cuboctahedra, and faces with ten AlU6Al2Fe4 cuboctahedra. There are one shorter (2.56 Å) and one longer (2.67 Å) Al–Al bond lengths.
DOI: 10.17188/1695978
title: Materials Data on Tb4Mn by Materials Project

description: Tb4Mn is Iron carbide-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight Tb4Mn clusters. Tb is bonded in a single-bond geometry to one Mn atom. The Tb–Mn bond length is 2.48 Å. Mn is bonded in a tetrahedral geometry to four equivalent Tb atoms.