cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1744712
title: Materials Data on Fe2Pb3WO9 by Materials Project

description: WFe2Pb3O9 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. W6+ is bonded to six equivalent O2- atoms to form WO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with eight PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All W–O bond lengths are 1.95 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent WO6 octahedra, corners with three equivalent FeO6 octahedra, and faces with eight PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.01 Å) and three longer (2.07 Å) Fe–O bond lengths. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to twelve O2- atoms to form distorted PbO12 cuboctahedra that share corners with twelve PbO12 cuboctahedra, faces with six PbO12 cuboctahedra, faces with three equivalent WO6 octahedra, and faces with five equivalent FeO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.62–3.09 Å. In the second Pb2+ site, Pb2+ is bonded to twelve O2- atoms to form PbO12 cuboctahedra that share corners with twelve PbO12 cuboctahedra, faces with six equivalent PbO12 cuboctahedra, faces with two equivalent WO6 octahedra, and faces with six equivalent FeO6 octahedra. All Pb–O bond lengths are 2.84 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one W6+, one Fe3+, and four Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Fe3+ and four Pb2+ atoms.
DOI: 10.17188/1744713
title: Materials Data on Be5Pt by Materials Project

description: Be5Pt crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Be sites. In the first Be site, Be is bonded to twelve equivalent Be and four equivalent Pt atoms to form distorted BeBe12Pt4 tetrahedra that share corners with twelve equivalent BeBe9Pt3 cuboctahedra, faces with twenty-eight equivalent BeBe9Pt3 cuboctahedra, and faces with twelve equivalent BeBe12Pt4 tetrahedra. All Be–Be bond lengths are 2.48 Å. All Be–Pt bond lengths are 2.59 Å. In the second Be site, Be is bonded to nine Be and three equivalent Pt atoms to form distorted BeBe9Pt3 cuboctahedra that share corners with eighteen equivalent BeBe9Pt3 cuboctahedra, corners with three equivalent BeBe12Pt4 tetrahedra, edges with six equivalent BeBe9Pt3 cuboctahedra, faces with eighteen equivalent BeBe9Pt3 cuboctahedra, and faces with seven equivalent BeBe12Pt4 tetrahedra. There are three shorter (2.10 Å) and three longer (2.12 Å) Be–Be bond lengths. All Be–Pt bond lengths are 2.48 Å. Pt is bonded in a 12-coordinate geometry to sixteen Be atoms.
DOI: 10.17188/1744714
title: Materials Data on KNbN2 by Materials Project

description: KNbN2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to five N3- atoms to form distorted KN5 square pyramids that share corners with eight NbN4 tetrahedra, edges with two equivalent KN5 square pyramids, and an edgeedge with one NbN4 tetrahedra. There are a spread of K–N bond distances ranging from 2.79–3.12 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to eight N3- atoms. There are a spread of K–N bond distances ranging from 2.95–3.53 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to four N3- atoms to form NbN4 tetrahedra that share corners with four equivalent KN5 square pyramids and corners with four NbN4 tetrahedra. All Nb–N bond lengths are 1.96 Å. In the second Nb5+ site, Nb5+ is bonded to four N3- atoms to form NbN4 tetrahedra that share corners with four equivalent KN5 square pyramids, corners with four NbN4 tetrahedra, and an edgeedge with one KN5 square pyramid. There is one shorter (1.95 Å) and three longer (1.96 Å) Nb–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to three K1+ and two equivalent Nb5+ atoms. In the second N3- site, N3- is bonded in a 5-coordinate geometry to three K1+ and two Nb5+ atoms. In the third N3- site, N3- is bonded in a 2-coordinate geometry to three equivalent K1+ and two Nb5+ atoms. In the fourth N3- site, N3- is bonded in a 2-coordinate geometry to four K1+ and two equivalent Nb5+ atoms.
DOI: 10.17188/1744716
title: Materials Data on Li2CoCuO4 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: 10.17188/1744717
title: Materials Data on Na2PS3 by Materials Project

description: Na2PS3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing NaS6 octahedra. The corner-sharing octahedra tilt angles range from 13–14°. There are a spread of Na–S bond distances ranging from 2.88–2.94 Å. In the second Na1+ site, Na1+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing NaS6 octahedra. The corner-sharing octahedra tilt angles range from 13–14°. There are a spread of Na–S bond distances ranging from 2.90–3.00 Å. P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. All P–S bond lengths are 2.04 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four Na1+ and one P4+ atom to form a mixture of distorted edge and corner-sharing SNa4P trigonal bipyramids. In the second S2- site, S2- is bonded to four Na1+ and one P4+ atom to form a mixture of distorted edge and corner-sharing SNa4P square pyramids.
DOI: 10.17188/1744718
title: Materials Data on CaTmMn2O6 by Materials Project

description: CaTmMn2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.75 Å. Tm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.25–2.52 Å. Mn+3.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 30–34°. There are a spread of Mn–O bond distances ranging from 1.95–2.03 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Tm3+ and two equivalent Mn+3.50+ atoms to form distorted OTm2Mn2 trigonal pyramids that share corners with two equivalent OCa2Mn2 tetrahedra and corners with two equivalent OTm2Mn2 trigonal pyramids. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Mn+3.50+ atoms to form distorted OCa2Mn2 tetrahedra that share corners with two equivalent OCa2Mn2 tetrahedra and corners with two equivalent OTm2Mn2 trigonal pyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two equivalent Tm3+, and two equivalent Mn+3.50+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, one Tm3+, and two equivalent Mn+3.50+ atoms.
DOI: 10.17188/1744719
title: Materials Data on Li2VSi3O8 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: 10.17188/1744720
title: Materials Data on ReCSN2Cl3O2 by Materials Project

description: ReO2Cl3CN2S crystallizes in the orthorhombic Pca2_1 space group. The structure is zero-dimensional and consists of four thiourea molecules and four ReO2Cl3 clusters. In each ReO2Cl3 cluster, Re3+ is bonded in a distorted trigonal bipyramidal geometry to two O2- and three Cl1- atoms. There is one shorter (1.71 Å) and one longer (1.72 Å) Re–O bond length. There are two shorter (2.31 Å) and one longer (2.32 Å) Re–Cl bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re3+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Re3+ atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Re3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Re3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Re3+ atom.
DOI: 10.17188/1744722
title: Materials Data on Mo2P2O11 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: 10.17188/1744723
title: Materials Data on Sr2TmGaCu2O7 by Materials Project

description: Sr2TmCu2GaO7 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–3.14 Å. Tm3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.36–2.41 Å. Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with four equivalent CuO5 square pyramids and a cornercorner with one GaO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.93–2.46 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent CuO5 square pyramids and corners with two equivalent GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.85–1.92 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Tm3+, and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded to two equivalent Sr2+ and two equivalent Ga3+ atoms to form distorted corner-sharing OSr2Ga2 tetrahedra. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Sr2+, one Cu2+, and one Ga3+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Tm3+, and two equivalent Cu2+ atoms.
DOI: 10.17188/1744724
title: Materials Data on H20SN8O13 by Materials Project

description: (NH4)4NH4SO4(NO3)3 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of eight ammonium molecules, two azanium;sulfuric acid molecules, and six nitric acid molecules.
DOI: 10.17188/1744725
title: Materials Data on Na2Mn(PO3)5 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: 10.17188/1744726
title: Materials Data on TmUTe6 by Materials Project

description: UTmTe6 crystallizes in the orthorhombic Amm2 space group. The structure is two-dimensional and consists of two UTmTe6 sheets oriented in the (0, 1, 0) direction. U3+ is bonded in a 9-coordinate geometry to nine Te1- atoms. There are a spread of U–Te bond distances ranging from 3.22–3.25 Å. Tm3+ is bonded in a 9-coordinate geometry to nine Te1- atoms. There are a spread of Tm–Te bond distances ranging from 3.23–3.25 Å. There are six inequivalent Te1- sites. In the first Te1- site, Te1- is bonded in a 6-coordinate geometry to two equivalent U3+ and four equivalent Te1- atoms. All Te–Te bond lengths are 3.09 Å. In the second Te1- site, Te1- is bonded in a 2-coordinate geometry to two equivalent Tm3+ and four equivalent Te1- atoms. All Te–Te bond lengths are 3.09 Å. In the third Te1- site, Te1- is bonded in a 5-coordinate geometry to one U3+ and four equivalent Tm3+ atoms. In the fourth Te1- site, Te1- is bonded in a 5-coordinate geometry to four equivalent U3+ and one Tm3+ atom. In the fifth Te1- site, Te1- is bonded in a 6-coordinate geometry to two equivalent Tm3+ and four equivalent Te1- atoms. In the sixth Te1- site, Te1- is bonded in a 6-coordinate geometry to two equivalent U3+ and four equivalent Te1- atoms.
DOI: 10.17188/1744727
title: Materials Data on HfCrSi2 by Materials Project

description: HfCrSi2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in a 8-coordinate geometry to eight Si4- atoms. There are a spread of Hf–Si bond distances ranging from 2.74–2.89 Å. In the second Hf4+ site, Hf4+ is bonded to seven Si4- atoms to form a mixture of edge and corner-sharing HfSi7 pentagonal bipyramids. There are a spread of Hf–Si bond distances ranging from 2.70–2.81 Å. There are two inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Cr–Si bond distances ranging from 2.39–2.50 Å. In the second Cr4+ site, Cr4+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are four shorter (2.48 Å) and two longer (2.50 Å) Cr–Si bond lengths. There are five inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to six Hf4+, two equivalent Cr4+, and one Si4- atom. The Si–Si bond length is 2.43 Å. In the second Si4- site, Si4- is bonded in a 2-coordinate geometry to four equivalent Hf4+, two equivalent Cr4+, and one Si4- atom. The Si–Si bond length is 2.51 Å. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to five Hf4+ and four Cr4+ atoms. In the fourth Si4- site, Si4- is bonded in a 6-coordinate geometry to two equivalent Hf4+ and four Cr4+ atoms. In the fifth Si4- site, Si4- is bonded in a 7-coordinate geometry to three Hf4+, three Cr4+, and one Si4- atom. The Si–Si bond length is 2.38 Å.
DOI: 10.17188/1744728
title: Materials Data on Mg2Si3 by Materials Project

description: Mg2Si3 is Magnesium tetraboride-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 7-coordinate geometry to seven Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.66–2.94 Å. In the second Mg2+ site, Mg2+ is bonded in a 7-coordinate geometry to seven Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.10 Å. There are three inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to five Mg2+ and three Si+1.33- atoms. There are one shorter (2.47 Å) and two longer (2.51 Å) Si–Si bond lengths. In the second Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to four Mg2+ and four Si+1.33- atoms. Both Si–Si bond lengths are 2.59 Å. In the third Si+1.33- site, Si+1.33- is bonded in a 1-coordinate geometry to five Mg2+ and four Si+1.33- atoms. Both Si–Si bond lengths are 2.71 Å.
DOI: 10.17188/1744729
title: Materials Data on Rb3W by Materials Project

description: Rb3W is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded to four equivalent Rb and four equivalent W atoms to form a mixture of distorted edge, face, and corner-sharing RbRb4W4 tetrahedra. All Rb–Rb bond lengths are 4.15 Å. All Rb–W bond lengths are 4.15 Å. In the second Rb site, Rb is bonded in a body-centered cubic geometry to eight equivalent Rb atoms. W is bonded in a body-centered cubic geometry to eight equivalent Rb atoms.
DOI: 10.17188/1744731
title: Materials Data on ZnIn3 by Materials Project

description: ZnIn3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zn is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Zn–In bond lengths are 3.20 Å. There are two inequivalent In sites. In the first In site, In is bonded in a body-centered cubic geometry to four equivalent Zn and four equivalent In atoms. All In–In bond lengths are 3.20 Å. In the second In site, In is bonded in a body-centered cubic geometry to eight equivalent In atoms.
DOI: 10.17188/1744733
title: Materials Data on MnNF3 by Materials Project

description: (MnF3)2N2 is High-temperature superconductor-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four ammonia molecules and one MnF3 framework. In the MnF3 framework, Mn2+ is bonded to six F1- atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Mn–F bond distances ranging from 1.89–2.14 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Mn2+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two equivalent Mn2+ atoms.
DOI: 10.17188/1744734
title: Materials Data on Li2Fe2(SiO3)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: 10.17188/1744735
title: Materials Data on P4WO12 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: 10.17188/1744736
title: Materials Data on Sc3RhC4 by Materials Project

description: Sc3RhC4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to eight equivalent C3- atoms to form ScC8 hexagonal bipyramids that share corners with eight equivalent CSc5RhC pentagonal bipyramids and faces with two equivalent ScC8 hexagonal bipyramids. All Sc–C bond lengths are 2.43 Å. In the second Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six equivalent C3- atoms. There are two shorter (2.35 Å) and four longer (2.40 Å) Sc–C bond lengths. Rh3+ is bonded in a square co-planar geometry to four equivalent C3- atoms. All Rh–C bond lengths are 2.20 Å. C3- is bonded to five Sc3+, one Rh3+, and one C3- atom to form distorted CSc5RhC pentagonal bipyramids that share corners with two equivalent ScC8 hexagonal bipyramids, corners with thirteen equivalent CSc5RhC pentagonal bipyramids, edges with five equivalent CSc5RhC pentagonal bipyramids, and faces with three equivalent CSc5RhC pentagonal bipyramids. The C–C bond length is 1.44 Å.
DOI: 10.17188/1744737
title: Materials Data on SmS2 by Materials Project

description: SmS2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sm3+ is bonded in a 9-coordinate geometry to nine S+1.50- atoms. There are a spread of Sm–S bond distances ranging from 2.82–3.12 Å. There are two inequivalent S+1.50- sites. In the first S+1.50- site, S+1.50- is bonded to five equivalent Sm3+ atoms to form a mixture of distorted edge and corner-sharing SSm5 trigonal bipyramids. In the second S+1.50- site, S+1.50- is bonded in a 5-coordinate geometry to four equivalent Sm3+ and one S+1.50- atom. The S–S bond length is 2.16 Å.
DOI: 10.17188/1744740
title: Materials Data on C 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: 10.17188/1744741
title: Materials Data on Mg3Si4 by Materials Project

description: Mg3Si4 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.86–3.21 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.63–3.12 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.15 Å. In the fourth Mg site, Mg is bonded in a 7-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.21 Å. In the fifth Mg site, Mg is bonded in a 2-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.64–3.23 Å. In the sixth Mg site, Mg is bonded in a 6-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.65–3.23 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to six Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.42–2.58 Å. In the second Si site, Si is bonded in a 10-coordinate geometry to eight Mg and two equivalent Si atoms. In the third Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.45–2.65 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. The Si–Si bond length is 2.53 Å. In the fifth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.50 Å. In the sixth Si site, Si is bonded in a 8-coordinate geometry to three Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.42–2.76 Å. In the seventh Si site, Si is bonded in a 6-coordinate geometry to four Mg and three Si atoms. The Si–Si bond length is 2.88 Å. In the eighth Si site, Si is bonded in a 10-coordinate geometry to six Mg and four Si atoms.
DOI: 10.17188/1744742
title: Materials Data on DyZr by Materials Project

description: DyZr crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Dy is bonded to six equivalent Dy and six equivalent Zr atoms to form DyDy6Zr6 cuboctahedra that share corners with eighteen equivalent DyDy6Zr6 cuboctahedra, edges with six equivalent DyDy6Zr6 cuboctahedra, edges with twelve equivalent ZrDy6Zr6 cuboctahedra, faces with eight equivalent DyDy6Zr6 cuboctahedra, and faces with twelve equivalent ZrDy6Zr6 cuboctahedra. All Dy–Dy bond lengths are 3.40 Å. All Dy–Zr bond lengths are 3.35 Å. Zr is bonded to six equivalent Dy and six equivalent Zr atoms to form ZrDy6Zr6 cuboctahedra that share corners with eighteen equivalent ZrDy6Zr6 cuboctahedra, edges with six equivalent ZrDy6Zr6 cuboctahedra, edges with twelve equivalent DyDy6Zr6 cuboctahedra, faces with eight equivalent ZrDy6Zr6 cuboctahedra, and faces with twelve equivalent DyDy6Zr6 cuboctahedra. All Zr–Zr bond lengths are 3.40 Å.