cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1675634
title: Materials Data on BaSrDy4O8 by Materials Project

description: BaSrDy4O8 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–2.94 Å. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–3.03 Å. There are four inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing DyO6 octahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Dy–O bond distances ranging from 2.23–2.36 Å. In the second Dy3+ site, Dy3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing DyO6 octahedra. The corner-sharing octahedra tilt angles range from 50–61°. There are a spread of Dy–O bond distances ranging from 2.27–2.39 Å. In the third Dy3+ site, Dy3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing DyO6 octahedra. The corner-sharing octahedra tilt angles range from 50–61°. There are a spread of Dy–O bond distances ranging from 2.27–2.35 Å. In the fourth Dy3+ site, Dy3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing DyO6 octahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Dy–O bond distances ranging from 2.23–2.38 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Dy3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Dy3+ atoms. In the third O2- site, O2- is bonded to two equivalent Sr2+ and three Dy3+ atoms to form a mixture of corner and edge-sharing OSr2Dy3 square pyramids. In the fourth O2- site, O2- is bonded to two equivalent Ba2+ and three Dy3+ atoms to form distorted edge-sharing OBa2Dy3 square pyramids. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Dy3+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Dy3+ atoms. In the seventh O2- site, O2- is bonded to two equivalent Sr2+ and three Dy3+ atoms to form a mixture of distorted corner and edge-sharing OSr2Dy3 trigonal bipyramids. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Dy3+ atoms.
DOI: 10.17188/1675635
title: Materials Data on Sr32Mn32O79 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: 10.17188/1675636
title: Materials Data on Li2Mn3TeO8 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: 10.17188/1675637
title: Materials Data on Ba4Sm(CuO3)3 by Materials Project

description: Ba4Sm(CuO3)3 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. All Ba–O bond lengths are 2.91 Å. Sm3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Sm–O bond lengths are 2.27 Å. Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.84 Å) and two longer (2.05 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Sm3+, and one Cu+2.33+ atom. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Cu+2.33+ atoms to form distorted corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1675638
title: Materials Data on Ba2LiSmCoCu2O7 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: 10.17188/1675639
title: Materials Data on Sc6Te2Ru by Materials Project

description: Sc6RuTe2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 4-coordinate geometry to two equivalent Ru and two equivalent Te atoms. Both Sc–Ru bond lengths are 2.68 Å. Both Sc–Te bond lengths are 3.02 Å. In the second Sc site, Sc is bonded in a 5-coordinate geometry to one Ru and four equivalent Te atoms. The Sc–Ru bond length is 2.98 Å. All Sc–Te bond lengths are 3.09 Å. Ru is bonded in a 9-coordinate geometry to nine Sc atoms. Te is bonded in a 9-coordinate geometry to nine Sc atoms.
DOI: 10.17188/1675640
title: Materials Data on Ce2Mg by Materials Project

description: MgCe2 is beta-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg is bonded to two equivalent Mg and ten Ce atoms to form MgCe10Mg2 cuboctahedra that share corners with six equivalent MgCe10Mg2 cuboctahedra, corners with twelve CeCe6Mg6 cuboctahedra, edges with eight equivalent MgCe10Mg2 cuboctahedra, edges with ten CeCe6Mg6 cuboctahedra, faces with six equivalent MgCe10Mg2 cuboctahedra, and faces with fourteen CeCe6Mg6 cuboctahedra. Both Mg–Mg bond lengths are 3.24 Å. There are a spread of Mg–Ce bond distances ranging from 3.34–3.55 Å. There are two inequivalent Ce sites. In the first Ce site, Ce is bonded to six equivalent Mg and six Ce atoms to form distorted CeCe6Mg6 cuboctahedra that share corners with six equivalent MgCe10Mg2 cuboctahedra, corners with twelve CeCe6Mg6 cuboctahedra, edges with seven equivalent MgCe10Mg2 cuboctahedra, edges with eleven equivalent CeCe8Mg4 cuboctahedra, faces with six equivalent MgCe10Mg2 cuboctahedra, and faces with fourteen CeCe6Mg6 cuboctahedra. There are a spread of Ce–Ce bond distances ranging from 3.22–3.66 Å. In the second Ce site, Ce is bonded to four equivalent Mg and eight Ce atoms to form CeCe8Mg4 cuboctahedra that share corners with six equivalent MgCe10Mg2 cuboctahedra, corners with twelve CeCe8Mg4 cuboctahedra, edges with three equivalent MgCe10Mg2 cuboctahedra, edges with fifteen CeCe6Mg6 cuboctahedra, faces with eight equivalent MgCe10Mg2 cuboctahedra, and faces with twelve CeCe6Mg6 cuboctahedra. There are two shorter (3.24 Å) and four longer (3.40 Å) Ce–Ce bond lengths.
DOI: 10.17188/1675641
title: Materials Data on Ho10(Ni7As5)3 by Materials Project

description: Ho10(Ni7As5)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are four inequivalent Ho sites. In the first Ho site, Ho is bonded in a 12-coordinate geometry to eight Ni and six As atoms. There are a spread of Ho–Ni bond distances ranging from 3.04–3.22 Å. There are a spread of Ho–As bond distances ranging from 2.99–3.05 Å. In the second Ho site, Ho is bonded to six equivalent Ni and six equivalent As atoms to form face-sharing HoNi6As6 cuboctahedra. All Ho–Ni bond lengths are 3.03 Å. All Ho–As bond lengths are 3.03 Å. In the third Ho site, Ho is bonded in a 12-coordinate geometry to eight Ni and six As atoms. There are a spread of Ho–Ni bond distances ranging from 3.04–3.20 Å. There are four shorter (3.01 Å) and two longer (3.05 Å) Ho–As bond lengths. In the fourth Ho site, Ho is bonded in a 12-coordinate geometry to ten Ni and six As atoms. There are a spread of Ho–Ni bond distances ranging from 3.04–3.46 Å. There are four shorter (3.02 Å) and two longer (3.03 Å) Ho–As bond lengths. There are seven inequivalent Ni sites. In the first Ni site, Ni is bonded in a 4-coordinate geometry to three equivalent Ho and four As atoms. There are a spread of Ni–As bond distances ranging from 2.35–2.43 Å. In the second Ni site, Ni is bonded to four Ho and four As atoms to form a mixture of distorted edge and face-sharing NiHo4As4 tetrahedra. There are three shorter (2.39 Å) and one longer (2.42 Å) Ni–As bond lengths. In the third Ni site, Ni is bonded in a distorted trigonal planar geometry to six Ho and three As atoms. There are two shorter (2.28 Å) and one longer (2.31 Å) Ni–As bond lengths. In the fourth Ni site, Ni is bonded to four Ho and four As atoms to form a mixture of distorted edge, face, and corner-sharing NiHo4As4 tetrahedra. There are three shorter (2.41 Å) and one longer (2.42 Å) Ni–As bond lengths. In the fifth Ni site, Ni is bonded in a 3-coordinate geometry to one Ho and three equivalent As atoms. There are one shorter (2.34 Å) and two longer (2.49 Å) Ni–As bond lengths. In the sixth Ni site, Ni is bonded in a distorted trigonal planar geometry to six Ho and three As atoms. There are a spread of Ni–As bond distances ranging from 2.28–2.32 Å. In the seventh Ni site, Ni is bonded to four Ho and four As atoms to form a mixture of distorted edge, face, and corner-sharing NiHo4As4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.38–2.40 Å. There are five inequivalent As sites. In the first As site, As is bonded in a 3-coordinate geometry to six Ho and three Ni atoms. In the second As site, As is bonded in a 9-coordinate geometry to four Ho and five Ni atoms. In the third As site, As is bonded in a 9-coordinate geometry to two equivalent Ho and seven Ni atoms. In the fourth As site, As is bonded in a 9-coordinate geometry to four Ho and five Ni atoms. In the fifth As site, As is bonded in a 9-coordinate geometry to four Ho and five Ni atoms.
DOI: 10.17188/1675642
title: Materials Data on Co2O3F 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: 10.17188/1675644
title: Materials Data on Mn3VO8 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: 10.17188/1675645
title: Materials Data on Li4Mn3Cr3(FeO8)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: 10.17188/1675646
title: Materials Data on MgSi by Materials Project

description: MgSi crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to four Mg and nine Si atoms. There are a spread of Mg–Mg bond distances ranging from 3.16–3.31 Å. There are a spread of Mg–Si bond distances ranging from 2.82–3.21 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to one Mg and six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.01 Å. In the third Mg site, Mg is bonded to two equivalent Mg and four Si atoms to form distorted edge-sharing MgMg2Si4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.68–2.75 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to seven Mg and three equivalent Si atoms. There are a spread of Si–Si bond distances ranging from 2.43–2.69 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.43 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. The Si–Si bond length is 2.53 Å.
DOI: 10.17188/1675647
title: Materials Data on Ba3(TaN2)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: 10.17188/1675648
title: Materials Data on Dy2Al2Fe15 by Materials Project

description: Dy2Fe15Al2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 6-coordinate geometry to eighteen Fe atoms. There are a spread of Dy–Fe bond distances ranging from 2.95–3.26 Å. In the second Dy site, Dy is bonded in a 8-coordinate geometry to eighteen Fe and two equivalent Al atoms. There are a spread of Dy–Fe bond distances ranging from 2.98–3.21 Å. Both Dy–Al bond lengths are 2.95 Å. There are seven inequivalent Fe sites. In the first Fe site, Fe is bonded to three Dy, eight Fe, and one Al atom to form a mixture of distorted edge, face, and corner-sharing FeDy3AlFe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.41–2.64 Å. The Fe–Al bond length is 2.62 Å. In the second Fe site, Fe is bonded to three Dy, eight Fe, and one Al atom to form a mixture of distorted edge, face, and corner-sharing FeDy3AlFe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.63 Å. The Fe–Al bond length is 2.62 Å. In the third Fe site, Fe is bonded to two equivalent Dy, eight Fe, and two equivalent Al atoms to form distorted FeDy2Al2Fe8 cuboctahedra that share corners with twenty-two FeDy3AlFe8 cuboctahedra, edges with ten FeDy2Al2Fe8 cuboctahedra, and faces with eighteen FeDy3AlFe8 cuboctahedra. All Fe–Fe bond lengths are 2.47 Å. Both Fe–Al bond lengths are 2.56 Å. In the fourth Fe site, Fe is bonded to two equivalent Dy, eight Fe, and two equivalent Al atoms to form a mixture of distorted edge, face, and corner-sharing FeDy2Al2Fe8 cuboctahedra. All Fe–Fe bond lengths are 2.47 Å. Both Fe–Al bond lengths are 2.57 Å. In the fifth Fe site, Fe is bonded to two Dy, eight Fe, and two equivalent Al atoms to form distorted FeDy2Al2Fe8 cuboctahedra that share corners with twenty-four FeDy3AlFe8 cuboctahedra, edges with five FeDy2Al2Fe8 cuboctahedra, and faces with twenty-one FeDy3AlFe8 cuboctahedra. There are one shorter (2.45 Å) and one longer (2.51 Å) Fe–Fe bond lengths. Both Fe–Al bond lengths are 2.78 Å. In the sixth Fe site, Fe is bonded to two Dy, eight Fe, and two equivalent Al atoms to form distorted FeDy2Al2Fe8 cuboctahedra that share corners with twenty-four FeDy3AlFe8 cuboctahedra, edges with five FeDy2Al2Fe8 cuboctahedra, and faces with twenty-one FeDy3AlFe8 cuboctahedra. There are one shorter (2.45 Å) and one longer (2.51 Å) Fe–Fe bond lengths. Both Fe–Al bond lengths are 2.78 Å. In the seventh Fe site, Fe is bonded to two Dy, eight Fe, and two equivalent Al atoms to form distorted FeDy2Al2Fe8 cuboctahedra that share corners with twenty-four FeDy3AlFe8 cuboctahedra, edges with five FeDy2Al2Fe8 cuboctahedra, and faces with twenty-one FeDy3AlFe8 cuboctahedra. Both Fe–Al bond lengths are 2.78 Å. Al is bonded in a 3-coordinate geometry to one Dy, twelve Fe, and one Al atom. The Al–Al bond length is 2.52 Å.
DOI: 10.17188/1675649
title: Materials Data on Mg6SiSn2 by Materials Project

description: Mg6Sn2Si crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Sn and two equivalent Si atoms to form a mixture of edge and corner-sharing MgSi2Sn2 tetrahedra. Both Mg–Sn bond lengths are 2.93 Å. Both Mg–Si bond lengths are 2.84 Å. In the second Mg site, Mg is bonded to three equivalent Sn and one Si atom to form a mixture of edge and corner-sharing MgSiSn3 tetrahedra. There are two shorter (2.92 Å) and one longer (2.93 Å) Mg–Sn bond lengths. The Mg–Si bond length is 2.78 Å. Sn is bonded in a body-centered cubic geometry to eight Mg atoms. Si is bonded in a body-centered cubic geometry to eight Mg atoms.
DOI: 10.17188/1675650
title: Materials Data on Dy6Mn(SiS7)2 by Materials Project

description: Dy6Mn(SiS7)2 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Dy–S bond distances ranging from 2.75–3.08 Å. In the second Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Dy–S bond distances ranging from 2.75–2.99 Å. Mn2+ is bonded in an octahedral geometry to six S2- atoms. There are three shorter (2.55 Å) and three longer (2.57 Å) Mn–S bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.11 Å) and three longer (2.14 Å) Si–S bond lengths. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.11 Å) and three longer (2.14 Å) Si–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Dy3+ and one Si4+ atom. In the second S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Dy3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Dy3+ and one Mn2+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Dy3+ and one Mn2+ atom. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Dy3+ and one Si4+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to three Dy3+ and one Si4+ atom.
DOI: 10.17188/1675652
title: Materials Data on ErAgSe2 by Materials Project

description: AgErSe2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Er3+ is bonded to six Se2- atoms to form ErSe6 octahedra that share corners with six equivalent ErSe6 octahedra, edges with four equivalent ErSe6 octahedra, and edges with eight equivalent AgSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.84 Å) and four longer (2.89 Å) Er–Se bond lengths. Ag1+ is bonded to six Se2- atoms to form AgSe6 octahedra that share corners with six equivalent AgSe6 octahedra, edges with four equivalent AgSe6 octahedra, and edges with eight equivalent ErSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.84 Å) and four longer (2.89 Å) Ag–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four equivalent Er3+ and two equivalent Ag1+ atoms to form a mixture of corner and edge-sharing SeEr4Ag2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Se2- site, Se2- is bonded to two equivalent Er3+ and four equivalent Ag1+ atoms to form SeEr2Ag4 octahedra that share corners with six equivalent SeEr2Ag4 octahedra and edges with twelve SeEr4Ag2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1675653
title: Materials Data on TiMo2 by Materials Project

description: TiMo2 crystallizes in the orthorhombic Fmmm space group. The structure is one-dimensional and consists of four TiMo2 ribbons oriented in the (1, 0, 0) direction. Ti is bonded in a 4-coordinate geometry to four equivalent Mo atoms. All Ti–Mo bond lengths are 2.74 Å. Mo is bonded in a 10-coordinate geometry to two equivalent Ti atoms.
DOI: 10.17188/1675654
title: Materials Data on Cs6MgNp2(H8O9)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: 10.17188/1675656
title: Materials Data on Mg2CuAg by Materials Project

description: Mg2AgCu crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Mg2AgCu ribbons oriented in the (1, 0, 0) direction. Mg is bonded in a linear geometry to one Ag and one Cu atom. The Mg–Ag bond length is 2.65 Å. The Mg–Cu bond length is 2.61 Å. Ag is bonded in a linear geometry to two equivalent Mg atoms. Cu is bonded in a linear geometry to two equivalent Mg atoms.
DOI: 10.17188/1675658
title: Materials Data on La2S2F by Materials Project

description: La2S2F is alpha Niobium phosphide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one La2S2F cluster. La+2.50+ is bonded in a linear geometry to one S2- and one F1- atom. The La–S bond length is 2.36 Å. The La–F bond length is 2.43 Å. S2- is bonded in a single-bond geometry to one La+2.50+ atom. F1- is bonded in a linear geometry to two equivalent La+2.50+ atoms.
DOI: 10.17188/1675659
title: Materials Data on LiMnCSO7 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: 10.17188/1675662
title: Materials Data on Co3Mo by Materials Project

description: Co3Mo is beta-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Mo is bonded to six equivalent Mo and six equivalent Co atoms to form MoCo6Mo6 cuboctahedra that share corners with six equivalent MoCo6Mo6 cuboctahedra, corners with twelve equivalent CoCo12 cuboctahedra, edges with six equivalent MoCo6Mo6 cuboctahedra, edges with twelve equivalent CoCo9Mo3 cuboctahedra, faces with six equivalent MoCo6Mo6 cuboctahedra, and faces with fourteen CoCo12 cuboctahedra. All Mo–Mo bond lengths are 2.63 Å. All Mo–Co bond lengths are 2.65 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to twelve Co atoms to form CoCo12 cuboctahedra that share corners with six equivalent CoCo12 cuboctahedra, corners with twelve equivalent MoCo6Mo6 cuboctahedra, edges with eighteen CoCo12 cuboctahedra, faces with two equivalent MoCo6Mo6 cuboctahedra, and faces with eighteen CoCo12 cuboctahedra. There are six shorter (2.47 Å) and six longer (2.63 Å) Co–Co bond lengths. In the second Co site, Co is bonded to three equivalent Mo and nine Co atoms to form CoCo9Mo3 cuboctahedra that share corners with eighteen equivalent CoCo9Mo3 cuboctahedra, edges with six equivalent MoCo6Mo6 cuboctahedra, edges with twelve CoCo12 cuboctahedra, faces with six equivalent MoCo6Mo6 cuboctahedra, and faces with fourteen CoCo12 cuboctahedra. All Co–Co bond lengths are 2.63 Å.