cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1717110
title: Materials Data on CeY3Mn8 by Materials Project

description: CeY3Mn8 is Hexagonal Laves-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ce is bonded in a 10-coordinate geometry to four Y and twelve Mn atoms. There are a spread of Ce–Y bond distances ranging from 3.08–3.25 Å. There are a spread of Ce–Mn bond distances ranging from 3.01–3.21 Å. There are three inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to three equivalent Ce, one Y, and twelve Mn atoms. The Y–Y bond length is 3.25 Å. There are a spread of Y–Mn bond distances ranging from 3.01–3.16 Å. In the second Y site, Y is bonded in a 12-coordinate geometry to four Y and twelve Mn atoms. All Y–Y bond lengths are 3.22 Å. There are a spread of Y–Mn bond distances ranging from 2.99–3.13 Å. In the third Y site, Y is bonded in a 1-coordinate geometry to one Ce, three equivalent Y, and twelve Mn atoms. There are a spread of Y–Mn bond distances ranging from 2.98–3.11 Å. There are six inequivalent Mn sites. In the first Mn site, Mn is bonded to three equivalent Ce, three equivalent Y, and six Mn atoms to form MnCe3Y3Mn6 cuboctahedra that share corners with twelve MnCe2Y4Mn6 cuboctahedra, edges with six equivalent MnCe3Y3Mn6 cuboctahedra, and faces with twenty MnY6Mn6 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.57–2.70 Å. In the second Mn site, Mn is bonded to six Y and six Mn atoms to form MnY6Mn6 cuboctahedra that share corners with twelve MnCe2Y4Mn6 cuboctahedra, edges with six equivalent MnY6Mn6 cuboctahedra, and faces with twenty MnCe3Y3Mn6 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.50–2.72 Å. In the third Mn site, Mn is bonded to two equivalent Ce, four Y, and six Mn atoms to form MnCe2Y4Mn6 cuboctahedra that share corners with eighteen MnCe3Y3Mn6 cuboctahedra, edges with six MnCe2Y4Mn6 cuboctahedra, and faces with eighteen MnCe3Y3Mn6 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.51–2.80 Å. In the fourth Mn site, Mn is bonded to two equivalent Ce, four Y, and six Mn atoms to form MnCe2Y4Mn6 cuboctahedra that share corners with eighteen MnCe3Y3Mn6 cuboctahedra, edges with six MnCe2Y4Mn6 cuboctahedra, and faces with eighteen MnCe3Y3Mn6 cuboctahedra. In the fifth Mn site, Mn is bonded to one Ce, five Y, and six Mn atoms to form MnCeY5Mn6 cuboctahedra that share corners with eighteen MnCe3Y3Mn6 cuboctahedra, edges with six MnCe2Y4Mn6 cuboctahedra, and faces with eighteen MnCe3Y3Mn6 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.59–2.73 Å. In the sixth Mn site, Mn is bonded to one Ce, five Y, and six Mn atoms to form MnCeY5Mn6 cuboctahedra that share corners with eighteen MnCe3Y3Mn6 cuboctahedra, edges with six MnCe2Y4Mn6 cuboctahedra, and faces with eighteen MnCe3Y3Mn6 cuboctahedra.
DOI: 10.17188/1717111
title: Materials Data on CaLaGa3S7 by Materials Project

description: CaLaGa3S7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ca–S bond distances ranging from 2.84–3.43 Å. La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.87–3.37 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.26–2.29 Å. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form distorted corner-sharing GaS4 trigonal pyramids. There are a spread of Ga–S bond distances ranging from 2.22–2.32 Å. In the third Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 trigonal pyramids. There are a spread of Ga–S bond distances ranging from 2.22–2.31 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ca2+, one La3+, and one Ga3+ atom to form distorted SCa2LaGa tetrahedra that share corners with six SCa2LaGa tetrahedra and edges with two SCaLa2Ga tetrahedra. In the second S2- site, S2- is bonded to one Ca2+, two equivalent La3+, and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SCaLa2Ga tetrahedra. In the third S2- site, S2- is bonded to one Ca2+, one La3+, and two Ga3+ atoms to form a mixture of distorted edge and corner-sharing SCaLaGa2 tetrahedra. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, and two Ga3+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, and two Ga3+ atoms. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two Ga3+ atoms. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two Ga3+ atoms.
DOI: 10.17188/1717112
title: Materials Data on Ho(Ni2As)2 by Materials Project

description: Ho(Ni2As)2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Ho is bonded to six equivalent As atoms to form a mixture of distorted corner and edge-sharing HoAs6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are two shorter (2.89 Å) and four longer (2.91 Å) Ho–As bond lengths. Ni is bonded in a 3-coordinate geometry to three equivalent As atoms. All Ni–As bond lengths are 2.40 Å. As is bonded in a 9-coordinate geometry to three equivalent Ho and six equivalent Ni atoms.
DOI: 10.17188/1717113
title: Materials Data on NaV6O15 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: 10.17188/1717114
title: Materials Data on Ho5(In2Ni)2 by Materials Project

description: Ho5(NiIn2)2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded in a distorted body-centered cubic geometry to eight In atoms. There are four shorter (3.24 Å) and four longer (3.30 Å) Ho–In bond lengths. In the second Ho site, Ho is bonded in a 10-coordinate geometry to four equivalent Ni and six In atoms. All Ho–Ni bond lengths are 2.90 Å. There are a spread of Ho–In bond distances ranging from 3.21–3.37 Å. In the third Ho site, Ho is bonded in a 2-coordinate geometry to two equivalent Ni and six In atoms. Both Ho–Ni bond lengths are 2.72 Å. There are a spread of Ho–In bond distances ranging from 3.17–3.39 Å. Ni is bonded in a 6-coordinate geometry to six Ho and three In atoms. There are a spread of Ni–In bond distances ranging from 2.86–3.27 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 9-coordinate geometry to eight Ho, one Ni, and one In atom. The In–In bond length is 3.26 Å. In the second In site, In is bonded in a 9-coordinate geometry to eight Ho, two equivalent Ni, and one In atom.
DOI: 10.17188/1717115
title: Materials Data on Ti3Sn by Materials Project

description: Ti3Sn is beta Cu3Ti-like structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a distorted see-saw-like geometry to eight equivalent Ti and four equivalent Sn atoms. There are a spread of Ti–Ti bond distances ranging from 2.96–3.02 Å. All Ti–Sn bond lengths are 2.88 Å. In the second Ti site, Ti is bonded to eight Ti and four equivalent Sn atoms to form distorted TiTi8Sn4 cuboctahedra that share corners with four equivalent SnTi12 cuboctahedra, corners with ten equivalent TiTi8Sn4 cuboctahedra, edges with six equivalent TiTi8Sn4 cuboctahedra, edges with six equivalent SnTi12 cuboctahedra, faces with four equivalent SnTi12 cuboctahedra, and faces with twelve equivalent TiTi8Sn4 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.78–2.98 Å. There are a spread of Ti–Sn bond distances ranging from 2.94–3.07 Å. Sn is bonded to twelve Ti atoms to form SnTi12 cuboctahedra that share corners with six equivalent SnTi12 cuboctahedra, corners with eight equivalent TiTi8Sn4 cuboctahedra, edges with twelve equivalent TiTi8Sn4 cuboctahedra, faces with eight equivalent TiTi8Sn4 cuboctahedra, and faces with eight equivalent SnTi12 cuboctahedra.
DOI: 10.17188/1717116
title: Materials Data on LuMgCrS4 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: 10.17188/1717117
title: Materials Data on LaGa2Ni3 by Materials Project

description: LaNi3Ga2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 6-coordinate geometry to nine Ni and nine Ga atoms. There are six shorter (3.12 Å) and three longer (3.18 Å) La–Ni bond lengths. There are three shorter (3.26 Å) and six longer (3.31 Å) La–Ga bond lengths. In the second La site, La is bonded in a distorted hexagonal planar geometry to twelve Ni and six equivalent Ga atoms. There are six shorter (2.83 Å) and six longer (3.33 Å) La–Ni bond lengths. All La–Ga bond lengths are 3.24 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 11-coordinate geometry to three La, two equivalent Ni, and four Ga atoms. Both Ni–Ni bond lengths are 2.54 Å. There are a spread of Ni–Ga bond distances ranging from 2.42–2.51 Å. In the second Ni site, Ni is bonded to four La, four equivalent Ni, and four Ga atoms to form a mixture of distorted corner and face-sharing NiLa4Ga4Ni4 cuboctahedra. There are two shorter (2.55 Å) and two longer (2.73 Å) Ni–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent La, six Ni, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.94 Å. In the second Ga site, Ga is bonded in a 12-coordinate geometry to four La, six Ni, and two equivalent Ga atoms.
DOI: 10.17188/1717118
title: Materials Data on Na2CuSbF6 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: 10.17188/1717119
title: Materials Data on Na2Ti(SiO4)2 by Materials Project

description: Na2Ti(SiO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.34–2.70 Å. In the second Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with two equivalent SiO4 tetrahedra, corners with two equivalent NaO4 trigonal pyramids, edges with two equivalent NaO6 octahedra, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.31–2.59 Å. In the third Na site, Na is bonded to four equivalent O atoms to form distorted NaO4 trigonal pyramids that share corners with two equivalent NaO6 octahedra, corners with four equivalent SiO4 tetrahedra, an edgeedge with one NaO6 octahedra, and edges with two equivalent NaO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 79°. There are two shorter (2.22 Å) and two longer (2.35 Å) Na–O bond lengths. Ti is bonded to six O atoms to form TiO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.85–2.16 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three equivalent TiO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–56°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one TiO6 octahedra, corners with two equivalent SiO4 tetrahedra, and corners with two equivalent NaO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 30–50°. There are a spread of Si–O bond distances ranging from 1.59–1.68 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to one Na, two equivalent Ti, and one Si atom. In the second O site, O is bonded in a water-like geometry to two equivalent Na atoms. In the third O site, O is bonded in a 3-coordinate geometry to one Na and two equivalent Si atoms. In the fourth O site, O is bonded in a distorted T-shaped geometry to one Na, one Ti, and one Si atom. In the fifth O site, O is bonded in a 2-coordinate geometry to two equivalent Na and two equivalent Si atoms. In the sixth O site, O is bonded in a 3-coordinate geometry to one Na, one Ti, and one Si atom. In the seventh O site, O is bonded in a 4-coordinate geometry to three Na and one Si atom. In the eighth O site, O is bonded in a trigonal non-coplanar geometry to one Na and two equivalent Ti atoms.
DOI: 10.17188/1717120
title: Materials Data on Sn3Hg by Materials Project

description: HgSn3 is beta-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Hg is bonded to twelve equivalent Sn atoms to form HgSn12 cuboctahedra that share corners with six equivalent HgSn12 cuboctahedra, corners with twelve equivalent SnSn8Hg4 cuboctahedra, edges with eighteen equivalent SnSn8Hg4 cuboctahedra, faces with eight equivalent HgSn12 cuboctahedra, and faces with twelve equivalent SnSn8Hg4 cuboctahedra. There are six shorter (3.34 Å) and six longer (3.42 Å) Hg–Sn bond lengths. Sn is bonded to four equivalent Hg and eight equivalent Sn atoms to form SnSn8Hg4 cuboctahedra that share corners with four equivalent HgSn12 cuboctahedra, corners with fourteen equivalent SnSn8Hg4 cuboctahedra, edges with six equivalent HgSn12 cuboctahedra, edges with twelve equivalent SnSn8Hg4 cuboctahedra, faces with four equivalent HgSn12 cuboctahedra, and faces with sixteen equivalent SnSn8Hg4 cuboctahedra. There are a spread of Sn–Sn bond distances ranging from 3.34–3.43 Å.
DOI: 10.17188/1717121
title: Materials Data on CaCuN 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: 10.17188/1717122
title: Materials Data on CeMg2 by Materials Project

description: CeMg2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to seven equivalent Mg and five equivalent Ce atoms. There are a spread of Mg–Mg bond distances ranging from 3.09–3.55 Å. There are a spread of Mg–Ce bond distances ranging from 3.38–3.54 Å. Ce is bonded to ten equivalent Mg and two equivalent Ce atoms to form a mixture of edge and face-sharing CeCe2Mg10 cuboctahedra. Both Ce–Ce bond lengths are 2.98 Å.
DOI: 10.17188/1717123
title: Materials Data on ScAg3 by Materials Project

description: ScAg3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded in a distorted body-centered cubic geometry to fourteen Ag atoms. There are eight shorter (2.91 Å) and six longer (3.36 Å) Sc–Ag bond lengths. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded to four equivalent Sc and four equivalent Ag atoms to form a mixture of distorted corner, edge, and face-sharing AgSc4Ag4 tetrahedra. All Ag–Ag bond lengths are 2.91 Å. In the second Ag site, Ag is bonded in a 8-coordinate geometry to six equivalent Sc and eight equivalent Ag atoms.
DOI: 10.17188/1717124
title: Materials Data on CeIn3(CuSe2)4 by Materials Project

description: CeIn3(CuSe2)4 is Stannite-like structured and crystallizes in the tetragonal P-4 space group. The structure is three-dimensional. Ce3+ is bonded to four equivalent Se2- atoms to form CeSe4 tetrahedra that share corners with four equivalent InSe4 tetrahedra and corners with eight CuSe4 tetrahedra. All Ce–Se bond lengths are 2.84 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent CeSe4 tetrahedra, corners with four CuSe4 tetrahedra, and corners with six InSe4 tetrahedra. There are two shorter (2.45 Å) and two longer (2.47 Å) Cu–Se bond lengths. In the second Cu1+ site, Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and corners with eight InSe4 tetrahedra. All Cu–Se bond lengths are 2.44 Å. In the third Cu1+ site, Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CeSe4 tetrahedra, corners with four equivalent CuSe4 tetrahedra, and corners with four equivalent InSe4 tetrahedra. All Cu–Se bond lengths are 2.45 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two equivalent CeSe4 tetrahedra, corners with two equivalent InSe4 tetrahedra, and corners with eight CuSe4 tetrahedra. All In–Se bond lengths are 2.66 Å. In the second In3+ site, In3+ is bonded to four equivalent Se2- atoms to form InSe4 tetrahedra that share corners with four equivalent InSe4 tetrahedra and corners with eight CuSe4 tetrahedra. All In–Se bond lengths are 2.68 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Ce3+, two Cu1+, and one In3+ atom to form corner-sharing SeCeInCu2 tetrahedra. In the second Se2- site, Se2- is bonded to two Cu1+ and two In3+ atoms to form corner-sharing SeIn2Cu2 tetrahedra.
DOI: 10.17188/1717125
title: Materials Data on CaLaMnCrO6 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: 10.17188/1717126
title: Materials Data on PrMgSn by Materials Project

description: PrMgSn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg is bonded to four equivalent Sn atoms to form a mixture of distorted corner and edge-sharing MgSn4 tetrahedra. There are a spread of Mg–Sn bond distances ranging from 2.92–3.07 Å. Pr is bonded in a 5-coordinate geometry to five equivalent Sn atoms. There are a spread of Pr–Sn bond distances ranging from 3.31–3.40 Å. Sn is bonded in a 9-coordinate geometry to four equivalent Mg and five equivalent Pr atoms.
DOI: 10.17188/1717128
title: Materials Data on K2NaNb(OF2)2 by Materials Project

description: K2NaNbO2F4 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K1+ is bonded to four equivalent O2- and eight equivalent F1- atoms to form KO4F8 cuboctahedra that share corners with twelve equivalent KO4F8 cuboctahedra, faces with six equivalent KO4F8 cuboctahedra, faces with four equivalent NaO2F4 octahedra, and faces with four equivalent NbO2F4 octahedra. All K–O bond lengths are 3.09 Å. All K–F bond lengths are 3.04 Å. Na1+ is bonded to two equivalent O2- and four equivalent F1- atoms to form NaO2F4 octahedra that share corners with six equivalent NbO2F4 octahedra and faces with eight equivalent KO4F8 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. Both Na–O bond lengths are 2.36 Å. All Na–F bond lengths are 2.31 Å. Nb5+ is bonded to two equivalent O2- and four equivalent F1- atoms to form NbO2F4 octahedra that share corners with six equivalent NaO2F4 octahedra and faces with eight equivalent KO4F8 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. Both Nb–O bond lengths are 1.89 Å. All Nb–F bond lengths are 2.04 Å. O2- is bonded in a distorted linear geometry to four equivalent K1+, one Na1+, and one Nb5+ atom. F1- is bonded in a distorted linear geometry to four equivalent K1+, one Na1+, and one Nb5+ atom.
DOI: 10.17188/1717129
title: Materials Data on TbBO3 by Materials Project

description: TbBO3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Tb3+ is bonded in a 8-coordinate geometry to six O2- atoms. There are a spread of Tb–O bond distances ranging from 2.25–2.40 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 is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.39 Å) B–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Tb3+ and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Tb3+ and one B3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Tb3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Tb3+ and one B3+ atom.
DOI: 10.17188/1717130
title: Materials Data on CsYb3 by Materials Project

description: CsYb3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs is bonded to twelve equivalent Yb atoms to form CsYb12 cuboctahedra that share corners with twelve equivalent CsYb12 cuboctahedra, edges with twenty-four equivalent YbCs4Yb8 cuboctahedra, faces with six equivalent CsYb12 cuboctahedra, and faces with twelve equivalent YbCs4Yb8 cuboctahedra. All Cs–Yb bond lengths are 4.19 Å. Yb is bonded to four equivalent Cs and eight equivalent Yb atoms to form YbCs4Yb8 cuboctahedra that share corners with twelve equivalent YbCs4Yb8 cuboctahedra, edges with eight equivalent CsYb12 cuboctahedra, edges with sixteen equivalent YbCs4Yb8 cuboctahedra, faces with four equivalent CsYb12 cuboctahedra, and faces with fourteen equivalent YbCs4Yb8 cuboctahedra. All Yb–Yb bond lengths are 4.19 Å.