cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1663051
title: Materials Data on Sm5Si3C by Materials Project

description: Sm5Si3C crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to six equivalent Si4- atoms to form a mixture of distorted edge, corner, and face-sharing SmSi6 octahedra. The corner-sharing octahedral tilt angles are 30°. All Sm–Si bond lengths are 3.10 Å. In the second Sm3+ site, Sm3+ is bonded in a 2-coordinate geometry to five equivalent Si4- and two equivalent C3- atoms. There are a spread of Sm–Si bond distances ranging from 3.06–3.66 Å. Both Sm–C bond lengths are 2.55 Å. Si4- is bonded in a 9-coordinate geometry to nine Sm3+ atoms. C3- is bonded to six equivalent Sm3+ atoms to form face-sharing CSm6 octahedra.
DOI: 10.17188/1663053
title: Materials Data on MnP2O7 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: 10.17188/1663055
title: Materials Data on LiP4WO12 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: 10.17188/1663056
title: Materials Data on BaSr4(FeO2)5 by Materials Project

description: BaSr4(FeO2)5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ba–O bond lengths are 2.82 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.65 Å) and four longer (2.69 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.68 Å) and four longer (2.69 Å) Sr–O bond lengths. There are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Fe–O bond lengths are 2.04 Å. In the second Fe2+ site, Fe2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Fe–O bond lengths are 2.04 Å. In the third Fe2+ site, Fe2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Fe–O bond lengths are 2.04 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Sr2+, and two equivalent Fe2+ atoms to form a mixture of distorted edge, corner, and face-sharing OBa2Sr2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the second O2- site, O2- is bonded to four Sr2+ and two equivalent Fe2+ atoms to form OSr4Fe2 octahedra that share corners with fourteen OBa2Sr2Fe2 octahedra, edges with four OBa2Sr2Fe2 octahedra, and faces with four equivalent OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the third O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Fe2+ atoms to form a mixture of edge, corner, and face-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°.
DOI: 10.17188/1663057
title: Materials Data on KLaH2S2O9 by Materials Project

description: KLaH2S2O9 crystallizes in the trigonal P3_221 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.62–2.95 Å. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.52–2.64 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one La3+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one La3+ and two equivalent H1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one La3+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one La3+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one La3+, and one S6+ atom.
DOI: 10.17188/1663059
title: Materials Data on TlH(CO2)2 by Materials Project

description: TlH(CO2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Tl1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Tl–O bond distances ranging from 2.75–3.57 Å. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.22 Å) and one longer (1.32 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.59 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Tl1+, one C3+, and one H1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two equivalent Tl1+ and one C3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Tl1+, one C3+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to four equivalent Tl1+ and one C3+ atom.
DOI: 10.17188/1663060
title: Materials Data on Co3BiO8 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: 10.17188/1663061
title: Materials Data on Rb2Al(H2N)2 by Materials Project

description: (RbNH2)2Al crystallizes in the tetragonal P4/n space group. The structure is two-dimensional and consists of four aluminum molecules and one RbNH2 sheet oriented in the (0, 0, 1) direction. In the RbNH2 sheet, Rb1+ is bonded in a 3-coordinate geometry to three equivalent N+2.50- atoms. There are a spread of Rb–N bond distances ranging from 2.87–3.17 Å. N+2.50- is bonded in a water-like geometry to three equivalent Rb1+ and two H atoms. There is one shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one N+2.50- atom. In the second H site, H is bonded in a single-bond geometry to one N+2.50- atom.
DOI: 10.17188/1663062
title: Materials Data on Li11V6O5F19 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: 10.17188/1663064
title: Materials Data on Co2Mo3O8 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: 10.17188/1663065
title: Materials Data on HfCoO3 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: 10.17188/1663066
title: Materials Data on Mn3(O2F)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: 10.17188/1663067
title: Materials Data on UNiAs by Materials Project

description: UNiAs crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded to six equivalent Ni and six equivalent As atoms to form a mixture of edge and face-sharing UNi6As6 cuboctahedra. All U–Ni bond lengths are 2.91 Å. All U–As bond lengths are 3.07 Å. In the second U site, U is bonded to six equivalent Ni and six equivalent As atoms to form a mixture of edge and face-sharing UNi6As6 cuboctahedra. All U–Ni bond lengths are 3.14 Å. All U–As bond lengths are 2.98 Å. Ni is bonded in a 3-coordinate geometry to six U and three equivalent As atoms. All Ni–As bond lengths are 2.35 Å. As is bonded in a 3-coordinate geometry to six U and three equivalent Ni atoms.
DOI: 10.17188/1663068
title: Materials Data on BaErAgSe3 by Materials Project

description: BaErAgSe3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.27–3.59 Å. Er3+ is bonded to six Se2- atoms to form ErSe6 octahedra that share corners with two equivalent ErSe6 octahedra, edges with two equivalent ErSe6 octahedra, and edges with four equivalent AgSe4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are two shorter (2.91 Å) and four longer (2.94 Å) Er–Se bond lengths. Ag1+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share corners with two equivalent AgSe4 tetrahedra and edges with four equivalent ErSe6 octahedra. There are two shorter (2.63 Å) and two longer (2.67 Å) Ag–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Ba2+, two equivalent Er3+, and one Ag1+ atom. In the second Se2- site, Se2- is bonded to two equivalent Ba2+, two equivalent Er3+, and two equivalent Ag1+ atoms to form a mixture of distorted corner and edge-sharing SeBa2Er2Ag2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1663069
title: Materials Data on LiMg5 by Materials Project

description: LiMg5 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Li is bonded to twelve Mg atoms to form LiMg12 cuboctahedra that share corners with eighteen equivalent MgLi3Mg9 cuboctahedra, edges with six equivalent LiMg12 cuboctahedra, edges with twelve equivalent MgLi2Mg10 cuboctahedra, faces with two equivalent LiMg12 cuboctahedra, and faces with eighteen MgLi2Mg10 cuboctahedra. There are six shorter (3.14 Å) and six longer (3.16 Å) Li–Mg bond lengths. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Li and ten Mg atoms to form MgLi2Mg10 cuboctahedra that share corners with eighteen equivalent MgLi2Mg10 cuboctahedra, edges with four equivalent LiMg12 cuboctahedra, edges with fourteen MgLi2Mg10 cuboctahedra, faces with four equivalent LiMg12 cuboctahedra, and faces with sixteen MgLi2Mg10 cuboctahedra. There are six shorter (3.15 Å) and four longer (3.16 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded to three equivalent Li and nine Mg atoms to form MgLi3Mg9 cuboctahedra that share corners with nine equivalent LiMg12 cuboctahedra, corners with nine equivalent MgLi3Mg9 cuboctahedra, edges with eighteen MgLi2Mg10 cuboctahedra, faces with three equivalent LiMg12 cuboctahedra, and faces with seventeen MgLi2Mg10 cuboctahedra. All Mg–Mg bond lengths are 3.16 Å.
DOI: 10.17188/1663071
title: Materials Data on Ba4As3 by Materials Project

description: Ba4As3 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent As+2.67- atoms to form a mixture of distorted corner, edge, and face-sharing BaAs6 octahedra. The corner-sharing octahedra tilt angles range from 20–48°. There are three shorter (3.32 Å) and three longer (3.66 Å) Ba–As bond lengths. As+2.67- is bonded in a 8-coordinate geometry to eight equivalent Ba2+ atoms.
DOI: 10.17188/1663074
title: Materials Data on MnNF3 by Materials Project

description: (MnF3)2N2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional and consists of two 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 octahedra tilt angles range from 0–6°. There are a spread of Mn–F bond distances ranging from 1.88–2.15 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: 10.17188/1663075
title: Materials Data on TlV5S8 by Materials Project

description: TlV5S8 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six S2- atoms to form VS6 octahedra that share corners with four equivalent VS6 octahedra, edges with four equivalent TlS10 cuboctahedra, and edges with six VS6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are four shorter (2.39 Å) and two longer (2.40 Å) V–S bond lengths. In the second V3+ site, V3+ is bonded to six S2- atoms to form VS6 octahedra that share corners with four equivalent TlS10 cuboctahedra, corners with six VS6 octahedra, edges with four equivalent VS6 octahedra, a faceface with one TlS10 cuboctahedra, and a faceface with one VS6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of V–S bond distances ranging from 2.27–2.50 Å. In the third V3+ site, V3+ is bonded to six S2- atoms to form VS6 octahedra that share corners with three equivalent TlS10 cuboctahedra, corners with four equivalent VS6 octahedra, an edgeedge with one TlS10 cuboctahedra, edges with six VS6 octahedra, and a faceface with one VS6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of V–S bond distances ranging from 2.27–2.62 Å. Tl1+ is bonded to ten S2- atoms to form distorted TlS10 cuboctahedra that share corners with fourteen VS6 octahedra, edges with six VS6 octahedra, faces with two equivalent TlS10 cuboctahedra, and faces with two equivalent VS6 octahedra. The corner-sharing octahedra tilt angles range from 11–42°. There are a spread of Tl–S bond distances ranging from 3.20–3.32 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent V3+ and two equivalent Tl1+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five V3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three V3+ and two equivalent Tl1+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to four V3+ and one Tl1+ atom.
DOI: 10.17188/1663076
title: Materials Data on TbAs3 by Materials Project

description: TbAs3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Tb3+ is bonded to twelve equivalent As1- atoms to form a mixture of face and corner-sharing TbAs12 cuboctahedra. All Tb–As bond lengths are 3.10 Å. As1- is bonded in a square co-planar geometry to four equivalent Tb3+ atoms.
DOI: 10.17188/1663077
title: Materials Data on Sr3V3N5 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: 10.17188/1663079
title: Materials Data on Sr(ZnN)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: 10.17188/1663080
title: Materials Data on Na2HgAsCl6 by Materials Project

description: (Na)2HgAsCl6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight sodium molecules and one HgAsCl6 framework. In the HgAsCl6 framework, Hg2+ is bonded to six equivalent Cl1- atoms to form HgCl6 octahedra that share corners with six equivalent AsCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–Cl bond lengths are 2.79 Å. As2+ is bonded to six equivalent Cl1- atoms to form AsCl6 octahedra that share corners with six equivalent HgCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All As–Cl bond lengths are 2.51 Å. Cl1- is bonded in a linear geometry to one Hg2+ and one As2+ atom.
DOI: 10.17188/1663081
title: Materials Data on Ce3PI3 by Materials Project

description: Ce3PI3 is Corundum-derived structured and crystallizes in the cubic I4_132 space group. The structure is three-dimensional. Ce is bonded to two equivalent P and four equivalent I atoms to form a mixture of edge and corner-sharing CeP2I4 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. Both Ce–P bond lengths are 2.85 Å. There are two shorter (3.20 Å) and two longer (3.28 Å) Ce–I bond lengths. P is bonded to six equivalent Ce atoms to form edge-sharing PCe6 octahedra. I is bonded in a rectangular see-saw-like geometry to four equivalent Ce atoms.
DOI: 10.17188/1663082
title: Materials Data on YbSbS by Materials Project

description: YbSbS crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Yb3+ is bonded to two equivalent Sb1- and five equivalent S2- atoms to form a mixture of edge, corner, and face-sharing YbSb2S5 square pyramids. There are one shorter (3.85 Å) and one longer (3.86 Å) Yb–Sb bond lengths. There are a spread of Yb–S bond distances ranging from 2.76–2.79 Å. Sb1- is bonded in a 6-coordinate geometry to two equivalent Yb3+ and four equivalent Sb1- atoms. There are two shorter (3.05 Å) and two longer (3.08 Å) Sb–Sb bond lengths. S2- is bonded to five equivalent Yb3+ atoms to form a mixture of edge and corner-sharing SYb5 square pyramids.
DOI: 10.17188/1663083
title: Materials Data on TmScO3 by Materials Project

description: TmScO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Tm3+ is bonded to twelve equivalent O2- atoms to form TmO12 cuboctahedra that share corners with twelve equivalent TmO12 cuboctahedra, faces with six equivalent TmO12 cuboctahedra, and faces with eight equivalent ScO6 octahedra. All Tm–O bond lengths are 2.83 Å. Sc3+ is bonded to six equivalent O2- atoms to form ScO6 octahedra that share corners with six equivalent ScO6 octahedra and faces with eight equivalent TmO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–O bond lengths are 2.00 Å. O2- is bonded in a distorted linear geometry to four equivalent Tm3+ and two equivalent Sc3+ atoms.
DOI: 10.17188/1663084
title: Materials Data on Ag2(RhS)15 by Materials Project

description: Ag2(RhS)15 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. there are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a rectangular see-saw-like geometry to four S atoms. There are two shorter (2.33 Å) and two longer (2.36 Å) Rh–S bond lengths. In the second Rh site, Rh is bonded in a 5-coordinate geometry to one Ag and four equivalent S atoms. The Rh–Ag bond length is 2.98 Å. All Rh–S bond lengths are 2.34 Å. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded in an octahedral geometry to two equivalent Rh and four equivalent S atoms. All Ag–S bond lengths are 2.56 Å. In the second Ag site, Ag is bonded in an octahedral geometry to six equivalent S atoms. All Ag–S bond lengths are 2.54 Å. There are three inequivalent S sites. In the first S site, S is bonded in a 5-coordinate geometry to four equivalent Rh and one Ag atom. In the second S site, S is bonded in a 4-coordinate geometry to four Rh atoms. In the third S site, S is bonded in a 5-coordinate geometry to four equivalent Rh and one Ag atom.
DOI: 10.17188/1663086
title: Materials Data on K2Na4Co2O5 by Materials Project

description: K2Na4Co2O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.23 Å. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.67 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted corner-sharing NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.44–2.47 Å. Co2+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.82 Å) and one longer (1.92 Å) Co–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to two equivalent K1+, four Na1+, and one Co2+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one Co2+ atom. In the third O2- site, O2- is bonded in an octahedral geometry to two equivalent K1+, two equivalent Na1+, and two equivalent Co2+ atoms.
DOI: 10.17188/1663087
title: Materials Data on CeFeCu by Materials Project

description: CeFeCu is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to six equivalent Fe and six equivalent Cu atoms. There are four shorter (2.96 Å) and two longer (3.07 Å) Ce–Fe bond lengths. There are four shorter (3.02 Å) and two longer (3.15 Å) Ce–Cu bond lengths. Fe is bonded to six equivalent Ce, two equivalent Fe, and four equivalent Cu atoms to form FeCe6Fe2Cu4 cuboctahedra that share corners with eight equivalent CuCe6Fe4Cu2 cuboctahedra, corners with ten equivalent FeCe6Fe2Cu4 cuboctahedra, edges with six equivalent FeCe6Fe2Cu4 cuboctahedra, faces with six equivalent FeCe6Fe2Cu4 cuboctahedra, and faces with twelve equivalent CuCe6Fe4Cu2 cuboctahedra. Both Fe–Fe bond lengths are 2.61 Å. All Fe–Cu bond lengths are 2.61 Å. Cu is bonded to six equivalent Ce, four equivalent Fe, and two equivalent Cu atoms to form CuCe6Fe4Cu2 cuboctahedra that share corners with eight equivalent FeCe6Fe2Cu4 cuboctahedra, corners with ten equivalent CuCe6Fe4Cu2 cuboctahedra, edges with six equivalent CuCe6Fe4Cu2 cuboctahedra, faces with six equivalent CuCe6Fe4Cu2 cuboctahedra, and faces with twelve equivalent FeCe6Fe2Cu4 cuboctahedra. Both Cu–Cu bond lengths are 2.45 Å.