cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1651439
title: Materials Data on Li4Mn5CuO12 by Materials Project

description: Li4Mn5CuO12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.08 Å. There are three inequivalent Mn+3.60+ sites. In the first Mn+3.60+ site, Mn+3.60+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.07 Å. In the second Mn+3.60+ site, Mn+3.60+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with three equivalent MnO6 octahedra and edges with three equivalent CuO6 octahedra. There is four shorter (1.95 Å) and two longer (1.97 Å) Mn–O bond length. In the third Mn+3.60+ site, Mn+3.60+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are two shorter (1.93 Å) and four longer (2.12 Å) Mn–O bond lengths. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share edges with six equivalent MnO6 octahedra. There are two shorter (1.95 Å) and four longer (2.21 Å) Cu–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, two equivalent Mn+3.60+, and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OLi2Mn2Cu trigonal bipyramids. In the second O2- site, O2- is bonded to two equivalent Li1+ and three Mn+3.60+ atoms to form a mixture of distorted edge and corner-sharing OLi2Mn3 trigonal bipyramids. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.60+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mn+3.60+ and one Cu2+ atom.
DOI: 10.17188/1651440
title: Materials Data on LaP5 by Materials Project

description: LaP5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 10-coordinate geometry to ten P+0.60- atoms. There are a spread of La–P bond distances ranging from 2.96–3.38 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight P+0.60- atoms. There are a spread of La–P bond distances ranging from 2.99–3.14 Å. There are six inequivalent P+0.60- sites. In the first P+0.60- site, P+0.60- is bonded to one La3+ and three P+0.60- atoms to form distorted PLaP3 tetrahedra that share corners with three equivalent PLa2P2 tetrahedra and an edgeedge with one PLaP3 tetrahedra. There are a spread of P–P bond distances ranging from 2.19–2.23 Å. In the second P+0.60- site, P+0.60- is bonded in a 4-coordinate geometry to two equivalent La3+ and two P+0.60- atoms. There are one shorter (2.19 Å) and one longer (2.23 Å) P–P bond lengths. In the third P+0.60- site, P+0.60- is bonded to one La3+ and three P+0.60- atoms to form edge-sharing PLaP3 tetrahedra. The P–P bond length is 2.22 Å. In the fourth P+0.60- site, P+0.60- is bonded to two equivalent La3+ and two equivalent P+0.60- atoms to form distorted corner-sharing PLa2P2 tetrahedra. In the fifth P+0.60- site, P+0.60- is bonded in a 5-coordinate geometry to three La3+ and two P+0.60- atoms. In the sixth P+0.60- site, P+0.60- is bonded in a rectangular see-saw-like geometry to two equivalent La3+ and two equivalent P+0.60- atoms.
DOI: 10.17188/1651441
title: Materials Data on Na2MoO4 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: 10.17188/1651442
title: Materials Data on Cs4Rb2Fe2O5 by Materials Project

description: Cs4Rb2Fe2O5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 3.17–3.51 Å. In the second Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 3.02–3.21 Å. Rb1+ is bonded to four equivalent O2- atoms to form distorted edge-sharing RbO4 tetrahedra. There are two shorter (2.82 Å) and two longer (2.94 Å) Rb–O bond lengths. Fe2+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.90 Å) and one longer (1.95 Å) Fe–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Cs1+, two equivalent Rb1+, and one Fe2+ atom. In the second O2- site, O2- is bonded in a distorted octahedral geometry to four Cs1+ and two equivalent Fe2+ atoms.
DOI: 10.17188/1651444
title: Materials Data on UH17C10N3O10 by Materials Project

description: UC6NH5O10(N(CH3)2)2 crystallizes in the trigonal P-3 space group. The structure is zero-dimensional and consists of twelve dimethylazanium molecules and six UC6NH5O10 clusters. In each UC6NH5O10 cluster, U4+ is bonded in a 2-coordinate geometry to one N3- and six O2- atoms. The U–N bond length is 2.65 Å. There are a spread of U–O bond distances ranging from 1.82–2.39 Å. There are six inequivalent C+0.80+ sites. In the first C+0.80+ site, C+0.80+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the second C+0.80+ site, C+0.80+ is bonded in a trigonal non-coplanar geometry to one N3- and two H1+ atoms. The C–N bond length is 1.47 Å. Both C–H bond lengths are 1.10 Å. In the third C+0.80+ site, C+0.80+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.31 Å) C–O bond length. In the fourth C+0.80+ site, C+0.80+ is bonded in a trigonal non-coplanar geometry to one N3- and two H1+ atoms. The C–N bond length is 1.47 Å. Both C–H bond lengths are 1.10 Å. In the fifth C+0.80+ site, C+0.80+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. In the sixth C+0.80+ site, C+0.80+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. N3- is bonded in a distorted trigonal non-coplanar geometry to one U4+, two C+0.80+, and one H1+ atom. The N–H bond length is 1.03 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80+ atom. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+0.80+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one U4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one U4+ and one C+0.80+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one U4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one U4+ and one C+0.80+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one U4+ and one C+0.80+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one U4+ and one C+0.80+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+0.80+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+0.80+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one C+0.80+ atom.
DOI: 10.17188/1651445
title: Materials Data on KCd(BH4)3 by Materials Project

description: KCd(BH4)3 crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six H+0.50+ atoms. There are a spread of K–H bond distances ranging from 2.73–2.90 Å. In the second K1+ site, K1+ is bonded in a 12-coordinate geometry to six equivalent H+0.50+ atoms. All K–H bond lengths are 2.59 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six H+0.50+ atoms. There are a spread of Cd–H bond distances ranging from 2.04–2.33 Å. In the second Cd2+ site, Cd2+ is bonded in a hexagonal planar geometry to six equivalent H+0.50+ atoms. All Cd–H bond lengths are 2.18 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There are a spread of B–H bond distances ranging from 1.21–1.26 Å. In the second B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There are a spread of B–H bond distances ranging from 1.21–1.24 Å. There are eight inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Cd2+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Cd2+ and one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Cd2+ and one B3- atom. In the fifth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to two K1+ and one B3- atom. In the sixth H+0.50+ site, H+0.50+ is bonded in a water-like geometry to one Cd2+ and one B3- atom. In the seventh H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one K1+ and one B3- atom. In the eighth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one K1+ and one B3- atom.
DOI: 10.17188/1651446
title: Materials Data on TaH4 by Materials Project

description: TaH4 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Ta4+ is bonded in a body-centered cubic geometry to eight equivalent H1- atoms. All Ta–H bond lengths are 1.87 Å. H1- is bonded in a linear geometry to two equivalent Ta4+ atoms.
DOI: 10.17188/1651447
title: Materials Data on Ba2GdTaO6 by Materials Project

description: Ba2GdTaO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent GdO6 octahedra, and faces with four equivalent TaO6 octahedra. All Ba–O bond lengths are 3.04 Å. Gd3+ is bonded to six equivalent O2- atoms to form GdO6 octahedra that share corners with six equivalent TaO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Gd–O bond lengths are 2.29 Å. Ta5+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent GdO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–O bond lengths are 2.01 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Gd3+, and one Ta5+ atom.
DOI: 10.17188/1651448
title: Materials Data on LiPrS2 by Materials Project

description: LiPrS2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with six equivalent LiS6 octahedra, edges with four equivalent LiS6 octahedra, and edges with eight equivalent PrS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.77 Å) and four longer (2.89 Å) Li–S bond lengths. Pr3+ is bonded to six S2- atoms to form PrS6 octahedra that share corners with six equivalent PrS6 octahedra, edges with four equivalent PrS6 octahedra, and edges with eight equivalent LiS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.77 Å) and four longer (2.89 Å) Pr–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Li1+ and four equivalent Pr3+ atoms to form a mixture of corner and edge-sharing SLi2Pr4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded to four equivalent Li1+ and two equivalent Pr3+ atoms to form SLi4Pr2 octahedra that share corners with six equivalent SLi4Pr2 octahedra and edges with twelve SLi2Pr4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1651449
title: Materials Data on Er4MgZr4O14 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: 10.17188/1651450
title: Materials Data on TbGdAl6 by Materials Project

description: TbGdAl6 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Tb is bonded to twelve Al atoms to form distorted TbAl12 cuboctahedra that share corners with six equivalent TbAl12 cuboctahedra, faces with two equivalent TbAl12 cuboctahedra, and faces with six equivalent GdAl12 cuboctahedra. There are six shorter (3.08 Å) and six longer (3.16 Å) Tb–Al bond lengths. Gd is bonded to twelve Al atoms to form distorted GdAl12 cuboctahedra that share corners with six equivalent GdAl12 cuboctahedra, faces with two equivalent GdAl12 cuboctahedra, and faces with six equivalent TbAl12 cuboctahedra. There are six shorter (3.08 Å) and six longer (3.16 Å) Gd–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to two equivalent Tb, two equivalent Gd, and six Al atoms. There are two shorter (2.77 Å) and four longer (2.81 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 10-coordinate geometry to two equivalent Tb, two equivalent Gd, and six Al atoms. Both Al–Al bond lengths are 2.78 Å.
DOI: 10.17188/1651451
title: Materials Data on KNaMg6 by Materials Project

description: KNaMg6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. K is bonded to two equivalent Na and ten Mg atoms to form KNa2Mg10 cuboctahedra that share corners with six equivalent KNa2Mg10 cuboctahedra, edges with four equivalent NaK2Mg10 cuboctahedra, faces with two equivalent KNa2Mg10 cuboctahedra, faces with two equivalent NaK2Mg10 cuboctahedra, and faces with six equivalent MgNa2Mg10 cuboctahedra. Both K–Na bond lengths are 3.34 Å. There are a spread of K–Mg bond distances ranging from 3.41–3.47 Å. Na is bonded to two equivalent K and ten Mg atoms to form NaK2Mg10 cuboctahedra that share corners with four equivalent MgNa2Mg10 cuboctahedra, corners with six equivalent NaK2Mg10 cuboctahedra, edges with two equivalent MgNa2Mg10 cuboctahedra, edges with four equivalent KNa2Mg10 cuboctahedra, faces with two equivalent KNa2Mg10 cuboctahedra, faces with two equivalent NaK2Mg10 cuboctahedra, and faces with two equivalent MgNa2Mg10 cuboctahedra. There are a spread of Na–Mg bond distances ranging from 3.25–3.63 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent K, two equivalent Na, and six Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.26–3.48 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent K and ten Mg atoms. There are four shorter (3.30 Å) and two longer (3.35 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded in a 11-coordinate geometry to two equivalent K, two equivalent Na, and seven Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.19–3.45 Å. In the fourth Mg site, Mg is bonded to two equivalent Na and ten Mg atoms to form distorted MgNa2Mg10 cuboctahedra that share corners with four equivalent NaK2Mg10 cuboctahedra, corners with six equivalent MgNa2Mg10 cuboctahedra, edges with two equivalent NaK2Mg10 cuboctahedra, faces with two equivalent NaK2Mg10 cuboctahedra, faces with two equivalent MgNa2Mg10 cuboctahedra, and faces with six equivalent KNa2Mg10 cuboctahedra.
DOI: 10.17188/1651452
title: Materials Data on BaU(PS4)2 by Materials Project

description: BaU(PS4)2 is Zircon-derived structured and crystallizes in the tetragonal P4_2/mbc space group. The structure is three-dimensional. Ba2+ is bonded to eight S2- atoms to form distorted BaS8 hexagonal bipyramids that share edges with two equivalent BaS8 hexagonal bipyramids and edges with four equivalent PS4 tetrahedra. There are four shorter (3.23 Å) and four longer (3.37 Å) Ba–S bond lengths. U4+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (2.76 Å) and four longer (2.99 Å) U–S bond lengths. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share edges with two equivalent BaS8 hexagonal bipyramids. There are one shorter (2.01 Å) and three longer (2.07 Å) P–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent U4+ and one P5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one P5+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to one Ba2+, one U4+, and one P5+ atom.
DOI: 10.17188/1651454
title: Materials Data on Cu2N5Cl8 by Materials Project

description: (Cu(NCl2)2)4N2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional and consists of four ammonia molecules and one Cu(NCl2)2 framework. In the Cu(NCl2)2 framework, there are two inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded to six Cl1- atoms to form corner-sharing CuCl6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are four shorter (2.31 Å) and two longer (2.94 Å) Cu–Cl bond lengths. In the second Cu+1.50+ site, Cu+1.50+ is bonded in a distorted tetrahedral geometry to four equivalent Cl1- atoms. All Cu–Cl bond lengths are 2.46 Å. N1+ is bonded in a distorted T-shaped geometry to three Cl1- atoms. There are one shorter (1.66 Å) and two longer (2.40 Å) N–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Cu+1.50+ and one N1+ atom. In the second Cl1- site, Cl1- is bonded in a linear geometry to two equivalent Cu+1.50+ atoms. In the third Cl1- site, Cl1- is bonded to one Cu+1.50+ and four equivalent N1+ atoms to form corner-sharing ClCuN4 square pyramids.
DOI: 10.17188/1651455
title: Materials Data on MnFeO3 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: 10.17188/1651456
title: Materials Data on K2NaRuF6 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: 10.17188/1651457
title: Materials Data on LiV3O8 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: 10.17188/1651458
title: Materials Data on Th3TlF13 by Materials Project

description: Th3TlF13 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Th–F bond distances ranging from 2.32–2.49 Å. In the second Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Th–F bond distances ranging from 2.34–2.50 Å. Tl1+ is bonded in a 5-coordinate geometry to eleven F1- atoms. There are a spread of Tl–F bond distances ranging from 2.86–3.46 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Th4+ and two equivalent Tl1+ atoms. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Th4+ and one Tl1+ atom. In the third F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Th4+ atoms. In the fourth F1- site, F1- is bonded in a linear geometry to two equivalent Th4+ atoms. In the fifth F1- site, F1- is bonded in a bent 120 degrees geometry to two equivalent Th4+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two Th4+ and one Tl1+ atom. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to two Th4+ and one Tl1+ atom. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Th4+ and one Tl1+ atom. In the ninth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Th4+ and one Tl1+ atom.
DOI: 10.17188/1651459
title: Materials Data on LiBi(BO3)2 by Materials Project

description: LiBi(BO3)2 is Calcite-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent BiO6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Li–O bond lengths are 2.22 Å. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. Bi5+ is bonded to six equivalent O2- atoms to form BiO6 octahedra that share corners with six equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Bi–O bond lengths are 2.17 Å. O2- is bonded in a distorted trigonal planar geometry to one Li1+, one B3+, and one Bi5+ atom.
DOI: 10.17188/1651460
title: Materials Data on La3Yb by Materials Project

description: YbLa3 is Copper-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Yb is bonded to twelve La atoms to form YbLa12 cuboctahedra that share corners with four equivalent YbLa12 cuboctahedra, corners with eight equivalent LaLa8Yb4 cuboctahedra, edges with eight equivalent YbLa12 cuboctahedra, edges with sixteen equivalent LaLa8Yb4 cuboctahedra, faces with four equivalent YbLa12 cuboctahedra, and faces with fourteen LaLa8Yb4 cuboctahedra. There are four shorter (3.74 Å) and eight longer (3.75 Å) Yb–La bond lengths. There are two inequivalent La sites. In the first La site, La is bonded to four equivalent Yb and eight La atoms to form LaLa8Yb4 cuboctahedra that share corners with twelve equivalent LaLa8Yb4 cuboctahedra, edges with eight equivalent YbLa12 cuboctahedra, edges with sixteen LaLa8Yb4 cuboctahedra, faces with four equivalent YbLa12 cuboctahedra, and faces with fourteen LaLa8Yb4 cuboctahedra. There are four shorter (3.74 Å) and four longer (3.75 Å) La–La bond lengths. In the second La site, La is bonded to four equivalent Yb and eight equivalent La atoms to form LaLa8Yb4 cuboctahedra that share corners with four equivalent LaLa8Yb4 cuboctahedra, corners with eight equivalent YbLa12 cuboctahedra, edges with twenty-four LaLa8Yb4 cuboctahedra, faces with six equivalent YbLa12 cuboctahedra, and faces with twelve LaLa8Yb4 cuboctahedra.