cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1694556
title: Materials Data on Na3Pm by Materials Project

description: Na3Pm is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to eight Na and four equivalent Pm atoms to form distorted NaNa8Pm4 cuboctahedra that share corners with four equivalent PmNa12 cuboctahedra, corners with fourteen equivalent NaNa8Pm4 cuboctahedra, edges with six equivalent PmNa12 cuboctahedra, edges with twelve NaNa8Pm4 cuboctahedra, faces with four equivalent PmNa12 cuboctahedra, and faces with sixteen NaNa8Pm4 cuboctahedra. There are a spread of Na–Na bond distances ranging from 3.57–3.81 Å. There are two shorter (3.64 Å) and two longer (3.72 Å) Na–Pm bond lengths. In the second Na site, Na is bonded to eight Na and four equivalent Pm atoms to form distorted NaNa8Pm4 cuboctahedra that share corners with four equivalent PmNa12 cuboctahedra, corners with fourteen NaNa8Pm4 cuboctahedra, edges with six equivalent PmNa12 cuboctahedra, edges with twelve NaNa8Pm4 cuboctahedra, faces with four equivalent PmNa12 cuboctahedra, and faces with sixteen NaNa8Pm4 cuboctahedra. There are one shorter (3.62 Å) and one longer (3.81 Å) Na–Na bond lengths. There are two shorter (3.64 Å) and two longer (3.72 Å) Na–Pm bond lengths. Pm is bonded to twelve Na atoms to form PmNa12 cuboctahedra that share corners with six equivalent PmNa12 cuboctahedra, corners with twelve equivalent NaNa8Pm4 cuboctahedra, edges with eighteen NaNa8Pm4 cuboctahedra, faces with eight equivalent PmNa12 cuboctahedra, and faces with twelve NaNa8Pm4 cuboctahedra.
DOI: 10.17188/1694557
title: Materials Data on Li4Si3NiO9 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: 10.17188/1694558
title: Materials Data on LaAsRuO by Materials Project

description: LaRuAsO crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of two lanthanum molecules; two ruthenium molecules; and one AsO sheet oriented in the (0, 0, 1) direction. In the AsO sheet, As3- is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All As–O bond lengths are 2.15 Å. O2- is bonded in a square co-planar geometry to four equivalent As3- atoms.
DOI: 10.17188/1694559
title: Materials Data on YMn(WO4)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: 10.17188/1694560
title: Materials Data on Ti4B2N3 by Materials Project

description: Ti4B2N3 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three Ti4B2N3 sheets oriented in the (0, 0, 1) direction. there are four inequivalent Ti+3.75+ sites. In the first Ti+3.75+ site, Ti+3.75+ is bonded to six N3- atoms to form a mixture of distorted corner and edge-sharing TiN6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are three shorter (1.93 Å) and three longer (2.29 Å) Ti–N bond lengths. In the second Ti+3.75+ site, Ti+3.75+ is bonded to six N3- atoms to form a mixture of corner and edge-sharing TiN6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are three shorter (2.11 Å) and three longer (2.13 Å) Ti–N bond lengths. In the third Ti+3.75+ site, Ti+3.75+ is bonded to three equivalent B3- and three equivalent N3- atoms to form a mixture of corner and edge-sharing TiB3N3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. All Ti–B bond lengths are 2.24 Å. All Ti–N bond lengths are 2.15 Å. In the fourth Ti+3.75+ site, Ti+3.75+ is bonded to six B3- atoms to form a mixture of corner and edge-sharing TiB6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (2.17 Å) and three longer (2.28 Å) Ti–B bond lengths. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded to six Ti+3.75+ atoms to form BTi6 octahedra that share corners with three equivalent NTi6 octahedra, edges with three equivalent NTi6 octahedra, and edges with six equivalent BTi6 octahedra. The corner-sharing octahedral tilt angles are 3°. In the second B3- site, B3- is bonded in a distorted T-shaped geometry to three equivalent Ti+3.75+ atoms. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal non-coplanar geometry to three equivalent Ti+3.75+ atoms. In the second N3- site, N3- is bonded to six Ti+3.75+ atoms to form a mixture of corner and edge-sharing NTi6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the third N3- site, N3- is bonded to six Ti+3.75+ atoms to form NTi6 octahedra that share corners with three equivalent BTi6 octahedra, corners with three equivalent NTi6 octahedra, edges with three equivalent BTi6 octahedra, and edges with nine NTi6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°.
DOI: 10.17188/1694561
title: Materials Data on Li2FeBO4 by Materials Project

description: Li2FeBO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent BO4 tetrahedra, corners with four equivalent LiO4 tetrahedra, corners with four equivalent FeO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.14 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent FeO4 tetrahedra, and corners with four equivalent BO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.87–2.15 Å. Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four equivalent BO4 tetrahedra and corners with eight LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.80–1.97 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four equivalent FeO4 tetrahedra, corners with six LiO4 tetrahedra, and an edgeedge with one BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and one Fe3+ atom to form distorted OLi3Fe tetrahedra that share corners with two equivalent OLiFeB2 tetrahedra and an edgeedge with one OLi3Fe tetrahedra. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe3+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe3+, and one B3+ atom. In the fourth O2- site, O2- is bonded to one Li1+, one Fe3+, and two equivalent B3+ atoms to form OLiFeB2 tetrahedra that share corners with two equivalent OLi3Fe tetrahedra and an edgeedge with one OLiFeB2 tetrahedra.
DOI: 10.17188/1694562
title: Materials Data on Pu4Bi3 by Materials Project

description: Pu4Bi3 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Pu is bonded to six equivalent Bi atoms to form a mixture of distorted corner, edge, and face-sharing PuBi6 octahedra. The corner-sharing octahedra tilt angles range from 15–51°. There are three shorter (3.27 Å) and three longer (3.34 Å) Pu–Bi bond lengths. Bi is bonded to eight equivalent Pu atoms to form a mixture of distorted corner, edge, and face-sharing BiPu8 hexagonal bipyramids.
DOI: 10.17188/1694564
title: Materials Data on RbCd4As3 by Materials Project

description: RbCd4As3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Rb1+ is bonded to six equivalent As3- atoms to form RbAs6 octahedra that share corners with twelve CdAs4 tetrahedra, edges with six equivalent RbAs6 octahedra, and edges with six equivalent CdAs4 tetrahedra. All Rb–As bond lengths are 3.57 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four As3- atoms to form distorted CdAs4 tetrahedra that share corners with three equivalent RbAs6 octahedra, corners with ten CdAs4 tetrahedra, edges with three equivalent RbAs6 octahedra, and edges with three equivalent CdAs4 tetrahedra. The corner-sharing octahedral tilt angles are 29°. There are three shorter (2.71 Å) and one longer (3.23 Å) Cd–As bond lengths. In the second Cd2+ site, Cd2+ is bonded to four As3- atoms to form CdAs4 tetrahedra that share corners with three equivalent RbAs6 octahedra, corners with twelve CdAs4 tetrahedra, and edges with six CdAs4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are one shorter (2.68 Å) and three longer (2.88 Å) Cd–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 7-coordinate geometry to three equivalent Rb1+ and four Cd2+ atoms. In the second As3- site, As3- is bonded in a body-centered cubic geometry to eight Cd2+ atoms.
DOI: 10.17188/1694565
title: Materials Data on Cs2LiYF6 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: 10.17188/1694566
title: Materials Data on Sm5Ru2 by Materials Project

description: Sm5Ru2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Sm sites. In the first Sm site, Sm is bonded in a 2-coordinate geometry to three equivalent Ru atoms. There are a spread of Sm–Ru bond distances ranging from 2.80–3.48 Å. In the second Sm site, Sm is bonded to four equivalent Ru atoms to form distorted edge-sharing SmRu4 tetrahedra. There are two shorter (2.95 Å) and two longer (3.00 Å) Sm–Ru bond lengths. In the third Sm site, Sm is bonded in a 3-coordinate geometry to three equivalent Ru atoms. There are a spread of Sm–Ru bond distances ranging from 2.87–3.13 Å. Ru is bonded in a 7-coordinate geometry to eight Sm atoms.
DOI: 10.17188/1694567
title: Materials Data on Nb12Al3Ga by Materials Project

description: Nb12GaAl3 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are five inequivalent Nb sites. In the first Nb site, Nb is bonded in a 6-coordinate geometry to ten Nb, two equivalent Ga, and two equivalent Al atoms. There are a spread of Nb–Nb bond distances ranging from 2.59–3.19 Å. Both Nb–Ga bond lengths are 2.91 Å. Both Nb–Al bond lengths are 2.91 Å. In the second Nb site, Nb is bonded in a 6-coordinate geometry to ten Nb and four Al atoms. There are one shorter (2.61 Å) and eight longer (3.19 Å) Nb–Nb bond lengths. All Nb–Al bond lengths are 2.91 Å. In the third Nb site, Nb is bonded in a 6-coordinate geometry to ten Nb and four Al atoms. There are a spread of Nb–Nb bond distances ranging from 2.60–3.18 Å. All Nb–Al bond lengths are 2.91 Å. In the fourth Nb site, Nb is bonded in a 6-coordinate geometry to ten Nb, two equivalent Ga, and two equivalent Al atoms. There are a spread of Nb–Nb bond distances ranging from 2.59–3.19 Å. Both Nb–Ga bond lengths are 2.91 Å. Both Nb–Al bond lengths are 2.90 Å. In the fifth Nb site, Nb is bonded in a 6-coordinate geometry to ten Nb, one Ga, and three Al atoms. There are one shorter (2.59 Å) and one longer (2.62 Å) Nb–Nb bond lengths. The Nb–Ga bond length is 2.91 Å. All Nb–Al bond lengths are 2.91 Å. Ga is bonded to twelve Nb atoms to form GaNb12 cuboctahedra that share edges with two equivalent AlNb12 cuboctahedra, edges with four equivalent GaNb12 cuboctahedra, and faces with eight equivalent AlNb12 cuboctahedra. There are two inequivalent Al sites. In the first Al site, Al is bonded to twelve Nb atoms to form AlNb12 cuboctahedra that share edges with six equivalent AlNb12 cuboctahedra, faces with four equivalent GaNb12 cuboctahedra, and faces with four equivalent AlNb12 cuboctahedra. In the second Al site, Al is bonded to twelve Nb atoms to form AlNb12 cuboctahedra that share edges with two equivalent GaNb12 cuboctahedra, edges with four equivalent AlNb12 cuboctahedra, and faces with eight equivalent AlNb12 cuboctahedra.
DOI: 10.17188/1694568
title: Materials Data on LaAlAg2 by Materials Project

description: LaAg2Al is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. La is bonded in a body-centered cubic geometry to eight equivalent Ag atoms. All La–Ag bond lengths are 3.08 Å. Ag is bonded in a body-centered cubic geometry to four equivalent La and four equivalent Al atoms. All Ag–Al bond lengths are 3.08 Å. Al is bonded in a distorted body-centered cubic geometry to eight equivalent Ag atoms.
DOI: 10.17188/1694569
title: Materials Data on KTaF6 by Materials Project

description: KTaF6 crystallizes in the tetragonal P-4c2 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.63 Å) and four longer (3.08 Å) K–F bond lengths. Ta5+ is bonded in an octahedral geometry to six F1- atoms. All Ta–F bond lengths are 1.93 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and one Ta5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to two equivalent K1+ and one Ta5+ atom.
DOI: 10.17188/1694570
title: Materials Data on AuI3N by Materials Project

description: AuNI3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Au5+ sites. In the first Au5+ site, Au5+ is bonded in a square co-planar geometry to four I1- atoms. There are two shorter (2.64 Å) and two longer (2.77 Å) Au–I bond lengths. In the second Au5+ site, Au5+ is bonded in a square co-planar geometry to four I1- atoms. There are two shorter (2.63 Å) and two longer (2.78 Å) Au–I bond lengths. N2- is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of N–I bond distances ranging from 3.59–3.79 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to one Au5+ and three equivalent N2- atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to two Au5+ and one N2- atom. In the third I1- site, I1- is bonded in a 1-coordinate geometry to one Au5+ and three equivalent N2- atoms.
DOI: 10.17188/1694571
title: Materials Data on USeO10 by Materials Project

description: (USeO7)2(O2)3 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of twelve oxygen molecules and two USeO7 ribbons oriented in the (1, 0, 1) direction. In each USeO7 ribbon, U is bonded to six O atoms to form distorted UO6 octahedra that share corners with three equivalent SeO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.82–2.40 Å. Se is bonded to four O atoms to form SeO4 tetrahedra that share corners with three equivalent UO6 octahedra. The corner-sharing octahedra tilt angles range from 39–47°. There are a spread of Se–O bond distances ranging from 1.64–1.70 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one U atom. In the second O site, O is bonded in a single-bond geometry to one U atom. In the third O site, O is bonded in a single-bond geometry to one U atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one U and one Se atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one U and one Se atom. In the sixth O site, O is bonded in a single-bond geometry to one Se atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one U and one Se atom.
DOI: 10.17188/1694573
title: Materials Data on Mn5Te3O16 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: 10.17188/1694574
title: Materials Data on Zr2InAu2 by Materials Project

description: Zr2Au2In crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Zr is bonded in a 6-coordinate geometry to six equivalent Au and four equivalent In atoms. There are two shorter (2.82 Å) and four longer (2.93 Å) Zr–Au bond lengths. All Zr–In bond lengths are 3.36 Å. Au is bonded in a 9-coordinate geometry to six equivalent Zr, one Au, and two equivalent In atoms. The Au–Au bond length is 2.79 Å. Both Au–In bond lengths are 3.00 Å. In is bonded to eight equivalent Zr and four equivalent Au atoms to form a mixture of distorted corner and face-sharing InZr8Au4 cuboctahedra.
DOI: 10.17188/1694575
title: Materials Data on Cs2RbEuCl6 by Materials Project

description: Cs2RbEuCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent RbCl6 octahedra, and faces with four equivalent EuCl6 octahedra. All Cs–Cl bond lengths are 4.14 Å. Rb1+ is bonded to six equivalent Cl1- atoms to form RbCl6 octahedra that share corners with six equivalent EuCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–Cl bond lengths are 3.13 Å. Eu3+ is bonded to six equivalent Cl1- atoms to form EuCl6 octahedra that share corners with six equivalent RbCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Eu–Cl bond lengths are 2.71 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Rb1+, and one Eu3+ atom.
DOI: 10.17188/1694576
title: Materials Data on MnCoB2O5 by Materials Project

description: MnCoB2O5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share edges with two equivalent MnO6 octahedra and edges with two equivalent CoO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.08–2.39 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share edges with two equivalent MnO6 octahedra and edges with four equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.06–2.24 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.42 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.43 Å) B–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mn2+, one Co2+, and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+ and two B3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Co2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Mn2+, two equivalent Co2+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn2+ and one B3+ atom.
DOI: 10.17188/1694577
title: Materials Data on MgRuN2 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: 10.17188/1694578
title: Materials Data on TbCrSe3 by Materials Project

description: TbCrSe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tb3+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Tb–Se bond distances ranging from 2.99–3.49 Å. Cr3+ is bonded to six Se2- atoms to form edge-sharing CrSe6 octahedra. There are a spread of Cr–Se bond distances ranging from 2.49–2.58 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Tb3+ and three equivalent Cr3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Tb3+ and two equivalent Cr3+ atoms. In the third Se2- site, Se2- is bonded to four equivalent Tb3+ and one Cr3+ atom to form a mixture of distorted corner and edge-sharing SeTb4Cr square pyramids.
DOI: 10.17188/1694579
title: Materials Data on Li4V7O12 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: 10.17188/1694580
title: Materials Data on KF5 by Materials Project

description: (KF4)2F2 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional and consists of four hydrofluoric acid molecules and one KF4 framework. In the KF4 framework, K is bonded in a 8-coordinate geometry to eight equivalent F atoms. There are four shorter (2.69 Å) and four longer (2.74 Å) K–F bond lengths. F is bonded in a water-like geometry to two equivalent K atoms.
DOI: 10.17188/1694581
title: Materials Data on HfCrAgS4 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: 10.17188/1694582
title: Materials Data on Zr2VCo3 by Materials Project

description: Zr2VCo3 is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to four equivalent Zr, three equivalent V, and nine equivalent Co atoms. There are one shorter (2.93 Å) and three longer (3.08 Å) Zr–Zr bond lengths. All Zr–V bond lengths are 2.98 Å. There are three shorter (2.80 Å) and six longer (2.94 Å) Zr–Co bond lengths. V is bonded to six equivalent Zr and six equivalent Co atoms to form distorted VZr6Co6 cuboctahedra that share corners with six equivalent VZr6Co6 cuboctahedra, corners with twelve equivalent CoZr6V2Co4 cuboctahedra, edges with six equivalent VZr6Co6 cuboctahedra, and faces with eighteen equivalent CoZr6V2Co4 cuboctahedra. All V–Co bond lengths are 2.42 Å. Co is bonded to six equivalent Zr, two equivalent V, and four equivalent Co atoms to form distorted CoZr6V2Co4 cuboctahedra that share corners with four equivalent VZr6Co6 cuboctahedra, corners with fourteen equivalent CoZr6V2Co4 cuboctahedra, edges with six equivalent CoZr6V2Co4 cuboctahedra, faces with six equivalent VZr6Co6 cuboctahedra, and faces with twelve equivalent CoZr6V2Co4 cuboctahedra. All Co–Co bond lengths are 2.55 Å.