cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1680523
title: Materials Data on Sn2Mo15S19 by Materials Project

description: Mo15Sn2S19 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are three inequivalent Mo+2.27+ sites. In the first Mo+2.27+ site, Mo+2.27+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.55 Å. In the second Mo+2.27+ site, Mo+2.27+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.58 Å. In the third Mo+2.27+ site, Mo+2.27+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Mo–S bond distances ranging from 2.44–2.47 Å. Sn2+ is bonded in a 1-coordinate geometry to seven S2- atoms. There are a spread of Sn–S bond distances ranging from 2.62–3.21 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Mo+2.27+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Mo+2.27+ and one Sn2+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.27+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.27+ and one Sn2+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.27+ and one Sn2+ atom.
DOI: 10.17188/1680524
title: Materials Data on Mg2IrPt by Materials Project

description: Mg2IrPt is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to four equivalent Ir and four equivalent Pt atoms. All Mg–Ir bond lengths are 2.72 Å. All Mg–Pt bond lengths are 2.72 Å. Ir is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. Pt is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.
DOI: 10.17188/1680525
title: Materials Data on Li2FeSnS4 by Materials Project

description: Li2FeSnS4 is Stannite-like structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four equivalent LiS4 tetrahedra, corners with four equivalent FeS4 tetrahedra, and corners with four equivalent SnS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.47–2.49 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four equivalent LiS4 tetrahedra, corners with four equivalent FeS4 tetrahedra, and corners with four equivalent SnS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.46–2.49 Å. Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with four equivalent SnS4 tetrahedra and corners with eight LiS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.29–2.31 Å. Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra and corners with eight LiS4 tetrahedra. There are a spread of Sn–S bond distances ranging from 2.46–2.48 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two Li1+, one Fe2+, and one Sn4+ atom to form corner-sharing SLi2FeSn tetrahedra. In the second S2- site, S2- is bonded to two Li1+, one Fe2+, and one Sn4+ atom to form corner-sharing SLi2FeSn tetrahedra. In the third S2- site, S2- is bonded to two Li1+, one Fe2+, and one Sn4+ atom to form corner-sharing SLi2FeSn tetrahedra. In the fourth S2- site, S2- is bonded to two Li1+, one Fe2+, and one Sn4+ atom to form corner-sharing SLi2FeSn tetrahedra.
DOI: 10.17188/1680526
title: Materials Data on NbS3 by Materials Project

description: NbS3 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one NbS3 sheet oriented in the (1, 0, -1) direction. there are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to eight S+1.67- atoms. There are a spread of Nb–S bond distances ranging from 2.52–2.61 Å. In the second Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to eight S+1.67- atoms. There are a spread of Nb–S bond distances ranging from 2.49–2.85 Å. In the third Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to eight S+1.67- atoms. There are a spread of Nb–S bond distances ranging from 2.52–2.63 Å. There are nine inequivalent S+1.67- sites. In the first S+1.67- site, S+1.67- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one S+1.67- atom. The S–S bond length is 2.11 Å. In the second S+1.67- site, S+1.67- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one S+1.67- atom. In the third S+1.67- site, S+1.67- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one S+1.67- atom. The S–S bond length is 2.08 Å. In the fourth S+1.67- site, S+1.67- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one S+1.67- atom. In the fifth S+1.67- site, S+1.67- is bonded in a 4-coordinate geometry to four Nb5+ atoms. In the sixth S+1.67- site, S+1.67- is bonded in a distorted L-shaped geometry to two equivalent Nb5+ atoms. In the seventh S+1.67- site, S+1.67- is bonded in a distorted trigonal non-coplanar geometry to three Nb5+ atoms. In the eighth S+1.67- site, S+1.67- is bonded in a distorted trigonal non-coplanar geometry to three Nb5+ atoms. In the ninth S+1.67- site, S+1.67- is bonded in a 4-coordinate geometry to four Nb5+ atoms.
DOI: 10.17188/1680527
title: Materials Data on CrOF 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: 10.17188/1680528
title: Materials Data on Ti5CuSn3 by Materials Project

description: CuSn3Ti5 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded to two equivalent Cu and five equivalent Sn atoms to form a mixture of distorted face, edge, and corner-sharing TiCu2Sn5 pentagonal bipyramids. Both Ti–Cu bond lengths are 2.62 Å. There are a spread of Ti–Sn bond distances ranging from 2.80–2.92 Å. In the second Ti site, Ti is bonded in a 8-coordinate geometry to two equivalent Ti and six equivalent Sn atoms. Both Ti–Ti bond lengths are 2.77 Å. All Ti–Sn bond lengths are 2.91 Å. Cu is bonded to six equivalent Ti atoms to form distorted face-sharing CuTi6 octahedra. Sn is bonded in a 9-coordinate geometry to nine Ti atoms.
DOI: 10.17188/1680529
title: Materials Data on La2RuAu by Materials Project

description: La2RuAu crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two La2RuAu ribbons oriented in the (1, 0, 0) direction. La is bonded in a linear geometry to one Ru and one Au atom. The La–Ru bond length is 2.29 Å. The La–Au bond length is 2.78 Å. Ru is bonded in a linear geometry to two equivalent La atoms. Au is bonded in a linear geometry to two equivalent La atoms.
DOI: 10.17188/1680530
title: Materials Data on Ca3Ge2Au9 by Materials Project

description: Ca3Au9Ge2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to twelve Au and three equivalent Ge atoms. There are a spread of Ca–Au bond distances ranging from 3.17–3.63 Å. There are two shorter (3.21 Å) and one longer (3.39 Å) Ca–Ge bond lengths. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight Au atoms. There are a spread of Ca–Au bond distances ranging from 3.10–3.30 Å. There are five inequivalent Au sites. In the first Au site, Au is bonded in a 12-coordinate geometry to two equivalent Ca, six Au, and one Ge atom. There are a spread of Au–Au bond distances ranging from 2.90–3.00 Å. The Au–Ge bond length is 2.78 Å. In the second Au site, Au is bonded in a 1-coordinate geometry to four Ca, five Au, and one Ge atom. There are one shorter (2.79 Å) and two longer (2.84 Å) Au–Au bond lengths. The Au–Ge bond length is 2.58 Å. In the third Au site, Au is bonded in a 10-coordinate geometry to four Ca, four Au, and two equivalent Ge atoms. There are one shorter (2.93 Å) and one longer (3.04 Å) Au–Au bond lengths. Both Au–Ge bond lengths are 2.59 Å. In the fourth Au site, Au is bonded in a 1-coordinate geometry to four Ca, three Au, and one Ge atom. The Au–Ge bond length is 2.52 Å. In the fifth Au site, Au is bonded to four equivalent Ca and eight Au atoms to form face-sharing AuCa4Au8 cuboctahedra. Ge is bonded in a 4-coordinate geometry to three equivalent Ca and five Au atoms.
DOI: 10.17188/1680531
title: Materials Data on Tm6Al43Cr4 by Materials Project

description: Tm6Cr4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Tm is bonded in a 6-coordinate geometry to one Tm, one Cr, and fifteen Al atoms. The Tm–Tm bond length is 3.39 Å. The Tm–Cr bond length is 3.47 Å. There are a spread of Tm–Al bond distances ranging from 3.03–3.46 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a 12-coordinate geometry to two equivalent Tm and ten Al atoms. There are a spread of Cr–Al bond distances ranging from 2.56–2.65 Å. In the second Cr site, Cr is bonded to twelve Al atoms to form CrAl12 cuboctahedra that share edges with six equivalent AlAl10Cr2 cuboctahedra. There are six shorter (2.64 Å) and six longer (2.81 Å) Cr–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Tm, two Cr, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–2.93 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to four equivalent Tm and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–3.06 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tm, one Cr, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–3.01 Å. In the fourth Al site, Al is bonded to two equivalent Cr and ten Al atoms to form distorted AlAl10Cr2 cuboctahedra that share corners with four equivalent AlTm3Al9 cuboctahedra, edges with two equivalent CrAl12 cuboctahedra, and faces with two equivalent AlAl10Cr2 cuboctahedra. Both Al–Al bond lengths are 2.75 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tm, one Cr, and nine Al atoms. Both Al–Al bond lengths are 2.95 Å. In the sixth Al site, Al is bonded to three equivalent Tm and nine Al atoms to form a mixture of face and corner-sharing AlTm3Al9 cuboctahedra. All Al–Al bond lengths are 2.80 Å. In the seventh Al site, Al is bonded in a 10-coordinate geometry to two equivalent Tm, one Cr, and seven Al atoms. The Al–Al bond length is 2.74 Å.
DOI: 10.17188/1680532
title: Materials Data on CsMg6Al 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: 10.17188/1680534
title: Materials Data on KLi(WO3)6 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: 10.17188/1680535
title: Materials Data on Ca3Si3(WO6)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: 10.17188/1680536
title: Materials Data on MnAsO4 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: 10.17188/1680537
title: Materials Data on EuU3 by Materials Project

description: U3Eu is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. U is bonded to eight equivalent U and four equivalent Eu atoms to form UEu4U8 cuboctahedra that share corners with twelve equivalent UEu4U8 cuboctahedra, edges with eight equivalent EuU12 cuboctahedra, edges with sixteen equivalent UEu4U8 cuboctahedra, faces with four equivalent EuU12 cuboctahedra, and faces with fourteen equivalent UEu4U8 cuboctahedra. All U–U bond lengths are 3.18 Å. All U–Eu bond lengths are 3.18 Å. Eu is bonded to twelve equivalent U atoms to form EuU12 cuboctahedra that share corners with twelve equivalent EuU12 cuboctahedra, edges with twenty-four equivalent UEu4U8 cuboctahedra, faces with six equivalent EuU12 cuboctahedra, and faces with twelve equivalent UEu4U8 cuboctahedra.
DOI: 10.17188/1680538
title: Materials Data on Li2Fe(PO3)4 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: 10.17188/1680539
title: Materials Data on CsLa(MoO4)2 by Materials Project

description: CsLa(MoO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Cs–O bond distances ranging from 2.98–3.51 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.80 Å. Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–2.52 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and two equivalent Mo6+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, two equivalent La3+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+, one La3+, and two equivalent Mo6+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one La3+, and one Mo6+ atom.
DOI: 10.17188/1680540
title: Materials Data on Nd2ZnHg by Materials Project

description: Nd2HgZn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nd is bonded in a body-centered cubic geometry to four equivalent Hg and four equivalent Zn atoms. All Nd–Hg bond lengths are 3.27 Å. All Nd–Zn bond lengths are 3.27 Å. Hg is bonded in a body-centered cubic geometry to eight equivalent Nd atoms. Zn is bonded in a body-centered cubic geometry to eight equivalent Nd atoms.
DOI: 10.17188/1680541
title: Materials Data on Li4Ti2Mn3Co3O16 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: 10.17188/1680542
title: Materials Data on InH3(CO2)3 by Materials Project

description: In(OCHO)3 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. In3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of In–O bond distances ranging from 2.17–2.22 Å. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. Both C–O bond lengths are 1.27 Å. In the second C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. Both C–O bond lengths are 1.27 Å. In the third C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. Both C–O bond lengths are 1.27 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one C2+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one C2+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one C2+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one C2+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one C2+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one C2+ atom.
DOI: 10.17188/1680544
title: Materials Data on La8Sb2S15 by Materials Project

description: La8Sb2S15 crystallizes in the tetragonal I4_1cd space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to seven S2- atoms to form a mixture of distorted face, edge, and corner-sharing LaS7 pentagonal bipyramids. There are a spread of La–S bond distances ranging from 2.78–3.15 Å. In the second La3+ site, La3+ is bonded to seven S2- atoms to form a mixture of distorted face, edge, and corner-sharing LaS7 pentagonal bipyramids. There are a spread of La–S bond distances ranging from 2.79–3.06 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.96–3.31 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.91–3.06 Å. Sb3+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.48–2.54 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five La3+ atoms. In the second S2- site, S2- is bonded to four La3+ and one Sb3+ atom to form distorted SLa4Sb trigonal bipyramids that share corners with three equivalent SLa5 trigonal bipyramids, an edgeedge with one SLa4 tetrahedra, and an edgeedge with one SLa5 trigonal bipyramid. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to three La3+ and one Sb3+ atom. In the fourth S2- site, S2- is bonded to four La3+ atoms to form distorted edge-sharing SLa4 tetrahedra. In the fifth S2- site, S2- is bonded to five La3+ atoms to form SLa5 trigonal bipyramids that share corners with five SLa4Sb trigonal bipyramids, an edgeedge with one SLa4 tetrahedra, and an edgeedge with one SLa4Sb trigonal bipyramid. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Sb3+ atom. In the seventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to four La3+ atoms. In the eighth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four La3+ atoms.
DOI: 10.17188/1680545
title: Materials Data on Zr(FeSn)6 by Materials Project

description: Fe6Sn6Zr crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Zr is bonded to twelve equivalent Fe and eight Sn atoms to form distorted face-sharing ZrFe12Sn8 hexagonal bipyramids. All Zr–Fe bond lengths are 3.47 Å. There are two shorter (2.98 Å) and six longer (3.10 Å) Zr–Sn bond lengths. Fe is bonded in a 12-coordinate geometry to two equivalent Zr, four equivalent Fe, and six Sn atoms. All Fe–Fe bond lengths are 2.69 Å. There are a spread of Fe–Sn bond distances ranging from 2.69–2.79 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to one Zr, six equivalent Fe, and one Sn atom. The Sn–Sn bond length is 2.94 Å. In the second Sn site, Sn is bonded in a 12-coordinate geometry to three equivalent Zr and six equivalent Fe atoms. In the third Sn site, Sn is bonded in a 6-coordinate geometry to six equivalent Fe atoms.
DOI: 10.17188/1680546
title: Materials Data on ErMg2 by Materials Project

description: ErMg2 is Cubic Laves structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six equivalent Mg and six equivalent Er atoms to form a mixture of edge, face, and corner-sharing MgEr6Mg6 cuboctahedra. All Mg–Mg bond lengths are 3.00 Å. All Mg–Er bond lengths are 3.52 Å. In the second Mg site, Mg is bonded to six Mg and six equivalent Er atoms to form a mixture of edge, face, and corner-sharing MgEr6Mg6 cuboctahedra. All Mg–Mg bond lengths are 3.00 Å. All Mg–Er bond lengths are 3.52 Å. Er is bonded in a 12-coordinate geometry to twelve Mg and four equivalent Er atoms. There are three shorter (3.67 Å) and one longer (3.69 Å) Er–Er bond lengths.
DOI: 10.17188/1680547
title: Materials Data on Mn3Co by Materials Project

description: Mn3Co is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Mn sites. In the first Mn site, Mn is bonded to eight Mn and four equivalent Co atoms to form distorted MnMn8Co4 cuboctahedra that share corners with four equivalent CoMn12 cuboctahedra, corners with fourteen MnMn8Co4 cuboctahedra, edges with six equivalent CoMn12 cuboctahedra, edges with twelve MnMn8Co4 cuboctahedra, faces with four equivalent CoMn12 cuboctahedra, and faces with sixteen MnMn8Co4 cuboctahedra. There are six shorter (2.42 Å) and two longer (2.55 Å) Mn–Mn bond lengths. There are two shorter (2.47 Å) and two longer (2.49 Å) Mn–Co bond lengths. In the second Mn site, Mn is bonded to eight Mn and four equivalent Co atoms to form distorted MnMn8Co4 cuboctahedra that share corners with four equivalent CoMn12 cuboctahedra, corners with fourteen MnMn8Co4 cuboctahedra, edges with six equivalent CoMn12 cuboctahedra, edges with twelve MnMn8Co4 cuboctahedra, faces with four equivalent CoMn12 cuboctahedra, and faces with sixteen MnMn8Co4 cuboctahedra. Both Mn–Mn bond lengths are 2.42 Å. There are two shorter (2.47 Å) and two longer (2.49 Å) Mn–Co bond lengths. In the third Mn site, Mn is bonded to eight Mn and four equivalent Co atoms to form distorted MnMn8Co4 cuboctahedra that share corners with four equivalent CoMn12 cuboctahedra, corners with fourteen MnMn8Co4 cuboctahedra, edges with six equivalent CoMn12 cuboctahedra, edges with twelve MnMn8Co4 cuboctahedra, faces with four equivalent CoMn12 cuboctahedra, and faces with sixteen MnMn8Co4 cuboctahedra. There are four shorter (2.42 Å) and two longer (2.55 Å) Mn–Mn bond lengths. There are two shorter (2.47 Å) and two longer (2.49 Å) Mn–Co bond lengths. Co is bonded to twelve Mn atoms to form CoMn12 cuboctahedra that share corners with six equivalent CoMn12 cuboctahedra, corners with twelve MnMn8Co4 cuboctahedra, edges with eighteen MnMn8Co4 cuboctahedra, faces with eight equivalent CoMn12 cuboctahedra, and faces with twelve MnMn8Co4 cuboctahedra.