cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1757192
title: Materials Data on BaPb3O4 by Materials Project

description: BaPb3O4 crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are six shorter (2.93 Å) and two longer (3.17 Å) Ba–O bond lengths. Pb2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are two shorter (2.22 Å) and one longer (2.23 Å) Pb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and three equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Pb2+ atoms.
DOI: 10.17188/1757193
title: Materials Data on Ni10(WC)3 by Materials Project

description: Ni10(WC)3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. W is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ni and two equivalent C atoms. Both W–Ni bond lengths are 2.49 Å. Both W–C bond lengths are 2.04 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to two equivalent W and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.41 Å. In the second Ni site, Ni is bonded in a distorted bent 150 degrees geometry to one Ni and two equivalent C atoms. The Ni–Ni bond length is 2.61 Å. Both Ni–C bond lengths are 1.99 Å. In the third Ni site, Ni is bonded to twelve Ni atoms to form NiNi12 cuboctahedra that share edges with six equivalent CNi4W2 octahedra and faces with two equivalent NiNi12 cuboctahedra. C is bonded to two equivalent W and four equivalent Ni atoms to form CNi4W2 octahedra that share corners with six equivalent CNi4W2 octahedra and edges with two equivalent NiNi12 cuboctahedra. The corner-sharing octahedra tilt angles range from 33–43°.
DOI: 10.17188/1757194
title: Materials Data on MnSeO3 by Materials Project

description: MnSeO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted edge-sharing MnO6 pentagonal pyramids. There are a spread of Mn–O bond distances ranging from 2.13–2.36 Å. In the second Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.09–2.70 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.69 Å) and two longer (1.75 Å) Se–O bond length. In the second Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.73 Å) and one longer (1.74 Å) Se–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Mn2+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two Mn2+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn2+ and one Se4+ atom.
DOI: 10.17188/1757195
title: Materials Data on NaBiS2 by Materials Project

description: NaBiS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent S2- atoms to form NaS6 octahedra that share corners with six equivalent BiS6 octahedra, edges with six equivalent NaS6 octahedra, and edges with six equivalent BiS6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Na–S bond lengths are 2.95 Å. Bi3+ is bonded to six equivalent S2- atoms to form BiS6 octahedra that share corners with six equivalent NaS6 octahedra, edges with six equivalent NaS6 octahedra, and edges with six equivalent BiS6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Bi–S bond lengths are 2.85 Å. S2- is bonded to three equivalent Na1+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing SNa3Bi3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1757196
title: Materials Data on Ca6La4Ti5Cr5O30 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: 10.17188/1757197
title: Materials Data on Mg16Al12Ga by Materials Project

description: Mg16GaAl12 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to six Mg, one Ga, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.12–3.22 Å. The Mg–Ga bond length is 3.02 Å. There are a spread of Mg–Al bond distances ranging from 2.96–3.14 Å. In the second Mg site, Mg is bonded in a 1-coordinate geometry to three equivalent Mg, one Ga, and twelve Al atoms. All Mg–Mg bond lengths are 3.15 Å. The Mg–Ga bond length is 2.91 Å. There are a spread of Mg–Al bond distances ranging from 3.16–3.26 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. There are one shorter (3.02 Å) and two longer (3.04 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.07–3.13 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are two shorter (3.11 Å) and two longer (3.16 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 2.95–3.15 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. Both Mg–Mg bond lengths are 3.17 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.13 Å. Ga is bonded in a 10-coordinate geometry to four Mg and six equivalent Al atoms. All Ga–Al bond lengths are 3.02 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a distorted q6 geometry to eight Mg and three Al atoms. There are one shorter (2.68 Å) and two longer (2.77 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. Both Al–Al bond lengths are 2.75 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to seven Mg, one Ga, and three Al atoms. There are one shorter (2.72 Å) and one longer (2.76 Å) Al–Al bond lengths.
DOI: 10.17188/1757198
title: Materials Data on LiNiP2O7 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: 10.17188/1757200
title: Materials Data on Mg(BrO3)2 by Materials Project

description: Mg(O3Br)2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Mg(O3Br)2 sheet oriented in the (0, 0, 1) direction. Mg2+ is bonded in an octahedral geometry to six O2- atoms. All Mg–O bond lengths are 2.14 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one Br5+ atom. The O–Br bond length is 1.69 Å. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one Br5+ atom. The O–Br bond length is 1.69 Å. Br5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms.
DOI: 10.17188/1757201
title: Materials Data on Hf2VRe by Materials Project

description: Hf2VRe crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Hf2VRe ribbons oriented in the (1, 0, 0) direction. Hf is bonded in a linear geometry to one V and one Re atom. The Hf–V bond length is 2.51 Å. The Hf–Re bond length is 2.35 Å. V is bonded in a linear geometry to two equivalent Hf atoms. Re is bonded in a linear geometry to two equivalent Hf atoms.
DOI: 10.17188/1757202
title: Materials Data on Ba(CdGe)2 by Materials Project

description: Ba(CdGe)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba is bonded in a 8-coordinate geometry to eight equivalent Cd and eight equivalent Ge atoms. All Ba–Cd bond lengths are 3.75 Å. All Ba–Ge bond lengths are 3.61 Å. Cd is bonded to four equivalent Ba and four equivalent Ge atoms to form a mixture of distorted face, edge, and corner-sharing CdBa4Ge4 tetrahedra. All Cd–Ge bond lengths are 2.87 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Ba, four equivalent Cd, and one Ge atom. The Ge–Ge bond length is 2.60 Å.
DOI: 10.17188/1757204
title: Materials Data on Li4Mn3CoO8 by Materials Project

description: Li4Mn3CoO8 is beta Polonium-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four MnO6 octahedra, an edgeedge with one CoO6 octahedra, edges with five MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Li–O bond distances ranging from 2.12–2.22 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with five MnO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Li–O bond distances ranging from 2.10–2.21 Å. There are two inequivalent Mn+2.67+ sites. In the first Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Mn–O bond distances ranging from 1.92–2.14 Å. In the second Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are two shorter (1.93 Å) and four longer (2.11 Å) Mn–O bond lengths. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are two shorter (1.93 Å) and four longer (2.09 Å) Co–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+, two equivalent Mn+2.67+, and one Co4+ atom to form a mixture of edge and corner-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second O2- site, O2- is bonded to three Li1+, one Mn+2.67+, and two equivalent Co4+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third O2- site, O2- is bonded to three equivalent Li1+ and three Mn+2.67+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourth O2- site, O2- is bonded to three Li1+ and three Mn+2.67+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.
DOI: 10.17188/1757205
title: Materials Data on KMn(SeO4)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: 10.17188/1757208
title: Materials Data on Pm2NiPd by Materials Project

description: Pm2PdNi is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pm is bonded in a body-centered cubic geometry to four equivalent Pd and four equivalent Ni atoms. All Pm–Pd bond lengths are 3.07 Å. All Pm–Ni bond lengths are 3.07 Å. Pd is bonded in a body-centered cubic geometry to eight equivalent Pm atoms. Ni is bonded in a body-centered cubic geometry to eight equivalent Pm atoms.
DOI: 10.17188/1757209
title: Materials Data on TePdSe by Materials Project

description: PdSeTe crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Pd4+ is bonded to three equivalent Te2- and three equivalent Se2- atoms to form PdTe3Se3 octahedra that share corners with three equivalent TePd3Se3 octahedra, edges with three equivalent TePd3Se3 octahedra, and edges with six equivalent PdTe3Se3 octahedra. The corner-sharing octahedral tilt angles are 19°. All Pd–Te bond lengths are 2.68 Å. All Pd–Se bond lengths are 2.61 Å. Te2- is bonded to three equivalent Pd4+ and three equivalent Se2- atoms to form distorted TePd3Se3 octahedra that share corners with three equivalent PdTe3Se3 octahedra, edges with three equivalent PdTe3Se3 octahedra, and edges with six equivalent TePd3Se3 octahedra. The corner-sharing octahedral tilt angles are 19°. All Te–Se bond lengths are 3.37 Å. Se2- is bonded in a 6-coordinate geometry to three equivalent Pd4+ and three equivalent Te2- atoms.
DOI: 10.17188/1757211
title: Materials Data on La8(BiSb)3 by Materials Project

description: La8(BiSb)3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent La sites. In the first La site, La is bonded in a 6-coordinate geometry to three Bi and three Sb atoms. There are a spread of La–Bi bond distances ranging from 3.29–3.54 Å. There are a spread of La–Sb bond distances ranging from 3.23–3.49 Å. In the second La site, La is bonded in a 6-coordinate geometry to three Bi and three Sb atoms. There are a spread of La–Bi bond distances ranging from 3.28–3.53 Å. There are a spread of La–Sb bond distances ranging from 3.22–3.53 Å. In the third La site, La is bonded in a 6-coordinate geometry to three Bi and three Sb atoms. There are a spread of La–Bi bond distances ranging from 3.28–3.51 Å. There are a spread of La–Sb bond distances ranging from 3.24–3.51 Å. In the fourth La site, La is bonded in a 6-coordinate geometry to three Bi and three Sb atoms. There are a spread of La–Bi bond distances ranging from 3.29–3.55 Å. There are a spread of La–Sb bond distances ranging from 3.22–3.49 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to eight La atoms to form distorted BiLa8 hexagonal bipyramids that share corners with two equivalent BiLa8 hexagonal bipyramids, corners with six SbLa8 hexagonal bipyramids, edges with four equivalent BiLa8 hexagonal bipyramids, faces with two equivalent BiLa8 hexagonal bipyramids, and faces with six SbLa8 hexagonal bipyramids. In the second Bi site, Bi is bonded to eight La atoms to form distorted BiLa8 hexagonal bipyramids that share corners with four equivalent BiLa8 hexagonal bipyramids, corners with four equivalent SbLa8 hexagonal bipyramids, edges with four equivalent SbLa8 hexagonal bipyramids, faces with four equivalent BiLa8 hexagonal bipyramids, and faces with four equivalent SbLa8 hexagonal bipyramids. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to eight La atoms to form distorted SbLa8 hexagonal bipyramids that share corners with four equivalent BiLa8 hexagonal bipyramids, corners with four equivalent SbLa8 hexagonal bipyramids, edges with four equivalent BiLa8 hexagonal bipyramids, faces with four equivalent BiLa8 hexagonal bipyramids, and faces with four equivalent SbLa8 hexagonal bipyramids. In the second Sb site, Sb is bonded to eight La atoms to form distorted SbLa8 hexagonal bipyramids that share corners with two equivalent SbLa8 hexagonal bipyramids, corners with six BiLa8 hexagonal bipyramids, edges with four equivalent SbLa8 hexagonal bipyramids, faces with two equivalent SbLa8 hexagonal bipyramids, and faces with six BiLa8 hexagonal bipyramids.
DOI: 10.17188/1757212
title: Materials Data on LiFeF3 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: 10.17188/1757213
title: Materials Data on Li6TeN4 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: 10.17188/1757214
title: Materials Data on Th2CoSi3 by Materials Project

description: Th2CoSi3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 8-coordinate geometry to eight Si4- atoms. There are a spread of Th–Si bond distances ranging from 3.03–3.12 Å. In the second Th4+ site, Th4+ is bonded in a 10-coordinate geometry to ten Si4- atoms. There are eight shorter (3.14 Å) and two longer (3.22 Å) Th–Si bond lengths. Co4+ is bonded in a trigonal planar geometry to three Si4- atoms. There are one shorter (2.27 Å) and two longer (2.32 Å) Co–Si bond lengths. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to six Th4+, two equivalent Co4+, and one Si4- atom. The Si–Si bond length is 2.39 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to six Th4+, one Co4+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.40 Å. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to six Th4+ and three Si4- atoms.
DOI: 10.17188/1757215
title: Materials Data on K2NbHgF6 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: 10.17188/1757216
title: Materials Data on SrCe2(SF2)2 by Materials Project

description: SrCe2(SF2)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sr2+ is bonded in a body-centered cubic geometry to eight equivalent F1- atoms. There are four shorter (2.49 Å) and four longer (2.50 Å) Sr–F bond lengths. Ce3+ is bonded in a 9-coordinate geometry to five equivalent S2- and four equivalent F1- atoms. There are a spread of Ce–S bond distances ranging from 2.87–2.96 Å. There are two shorter (2.59 Å) and two longer (2.61 Å) Ce–F bond lengths. S2- is bonded in a 5-coordinate geometry to five equivalent Ce3+ and four equivalent F1- atoms. There are two shorter (3.17 Å) and two longer (3.18 Å) S–F bond lengths. F1- is bonded to two equivalent Sr2+, two equivalent Ce3+, and two equivalent S2- atoms to form a mixture of distorted corner, edge, and face-sharing FSr2Ce2S2 tetrahedra.
DOI: 10.17188/1757218
title: Materials Data on K2HgSbBr6 by Materials Project

description: K2HgSbBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Br1- atoms to form KBr12 cuboctahedra that share corners with twelve equivalent KBr12 cuboctahedra, faces with six equivalent KBr12 cuboctahedra, faces with four equivalent HgBr6 octahedra, and faces with four equivalent SbBr6 octahedra. All K–Br bond lengths are 4.08 Å. Hg1+ is bonded to six equivalent Br1- atoms to form HgBr6 octahedra that share corners with six equivalent SbBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–Br bond lengths are 2.96 Å. Sb3+ is bonded to six equivalent Br1- atoms to form SbBr6 octahedra that share corners with six equivalent HgBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sb–Br bond lengths are 2.81 Å. Br1- is bonded in a linear geometry to four equivalent K1+, one Hg1+, and one Sb3+ atom.
DOI: 10.17188/1757219
title: Materials Data on Mn2CoN2 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: 10.17188/1757221
title: Materials Data on H4N 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: 10.17188/1757222
title: Materials Data on Na3FeSiCO7 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: 10.17188/1757223
title: Materials Data on LuFeCu by Materials Project

description: LuFeCu is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Lu is bonded in a 12-coordinate geometry to six equivalent Fe and six equivalent Cu atoms. There are four shorter (2.97 Å) and two longer (3.04 Å) Lu–Fe bond lengths. There are four shorter (2.95 Å) and two longer (3.08 Å) Lu–Cu bond lengths. Fe is bonded to six equivalent Lu, two equivalent Fe, and four equivalent Cu atoms to form FeLu6Fe2Cu4 cuboctahedra that share corners with eight equivalent CuLu6Fe4Cu2 cuboctahedra, corners with ten equivalent FeLu6Fe2Cu4 cuboctahedra, edges with six equivalent FeLu6Fe2Cu4 cuboctahedra, faces with six equivalent FeLu6Fe2Cu4 cuboctahedra, and faces with twelve equivalent CuLu6Fe4Cu2 cuboctahedra. Both Fe–Fe bond lengths are 2.50 Å. All Fe–Cu bond lengths are 2.57 Å. Cu is bonded to six equivalent Lu, four equivalent Fe, and two equivalent Cu atoms to form CuLu6Fe4Cu2 cuboctahedra that share corners with eight equivalent FeLu6Fe2Cu4 cuboctahedra, corners with ten equivalent CuLu6Fe4Cu2 cuboctahedra, edges with six equivalent CuLu6Fe4Cu2 cuboctahedra, faces with six equivalent CuLu6Fe4Cu2 cuboctahedra, and faces with twelve equivalent FeLu6Fe2Cu4 cuboctahedra. Both Cu–Cu bond lengths are 2.53 Å.