cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1713549
title: Materials Data on KMnGa2P3(H2O7)2 by Materials Project

description: KMnGa2P3(H2O7)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.94–3.12 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent PO4 tetrahedra, corners with two equivalent GaO5 trigonal bipyramids, and an edgeedge with one PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.11–2.28 Å. Ga3+ is bonded to five O2- atoms to form GaO5 trigonal bipyramids that share a cornercorner with one MnO6 octahedra and corners with five PO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Ga–O bond distances ranging from 1.86–2.06 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent GaO5 trigonal bipyramids and an edgeedge with one MnO6 octahedra. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three equivalent GaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Mn2+, and two H1+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Ga3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ga3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ga3+ and one P5+ atom.
DOI: 10.17188/1713551
title: Materials Data on SmAsS by Materials Project

description: SmAsS crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sm3+ is bonded in a 9-coordinate geometry to four equivalent As1- and five equivalent S2- atoms. There are a spread of Sm–As bond distances ranging from 3.12–3.26 Å. There are a spread of Sm–S bond distances ranging from 2.85–2.92 Å. As1- is bonded in a 8-coordinate geometry to four equivalent Sm3+ and four equivalent As1- atoms. There are two shorter (2.58 Å) and two longer (2.96 Å) As–As bond lengths. S2- is bonded to five equivalent Sm3+ atoms to form a mixture of distorted edge and corner-sharing SSm5 trigonal bipyramids.
DOI: 10.17188/1713552
title: Materials Data on Yb4Pt3Au by Materials Project

description: Yb4Pt3Au crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Yb sites. In the first Yb site, Yb is bonded in a 7-coordinate geometry to five Pt and two equivalent Au atoms. There are a spread of Yb–Pt bond distances ranging from 2.95–3.02 Å. There are one shorter (3.00 Å) and one longer (3.08 Å) Yb–Au bond lengths. In the second Yb site, Yb is bonded in a 7-coordinate geometry to six Pt and one Au atom. There are a spread of Yb–Pt bond distances ranging from 2.96–3.04 Å. The Yb–Au bond length is 3.09 Å. In the third Yb site, Yb is bonded in a 7-coordinate geometry to five Pt and two equivalent Au atoms. There are a spread of Yb–Pt bond distances ranging from 2.94–3.13 Å. Both Yb–Au bond lengths are 3.02 Å. In the fourth Yb site, Yb is bonded in a 7-coordinate geometry to five Pt and two equivalent Au atoms. There are a spread of Yb–Pt bond distances ranging from 2.93–3.10 Å. Both Yb–Au bond lengths are 3.05 Å. There are three inequivalent Pt sites. In the first Pt site, Pt is bonded in a 7-coordinate geometry to seven Yb atoms. In the second Pt site, Pt is bonded in a 9-coordinate geometry to seven Yb and two equivalent Au atoms. Both Pt–Au bond lengths are 2.88 Å. In the third Pt site, Pt is bonded in a 7-coordinate geometry to seven Yb atoms. Au is bonded in a 9-coordinate geometry to seven Yb and two equivalent Pt atoms.
DOI: 10.17188/1713553
title: Materials Data on Ba2GdUO6 by Materials Project

description: Ba2GdUO6 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 UO6 octahedra, and faces with four equivalent GdO6 octahedra. All Ba–O bond lengths are 3.14 Å. U5+ is bonded to six equivalent O2- atoms to form UO6 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 U–O bond lengths are 2.15 Å. Gd3+ is bonded to six equivalent O2- atoms to form GdO6 octahedra that share corners with six equivalent UO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Gd–O bond lengths are 2.28 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one U5+, and one Gd3+ atom.
DOI: 10.17188/1713554
title: Materials Data on LaGe3Os by Materials Project

description: LaOsGe3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. La is bonded in a 12-coordinate geometry to five equivalent Os and twelve Ge atoms. There are one shorter (3.49 Å) and four longer (3.54 Å) La–Os bond lengths. There are a spread of La–Ge bond distances ranging from 3.26–3.47 Å. Os is bonded in a 5-coordinate geometry to five equivalent La and five Ge atoms. There are one shorter (2.39 Å) and four longer (2.47 Å) Os–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to four equivalent La, one Os, and four equivalent Ge atoms. All Ge–Ge bond lengths are 2.79 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent La, two equivalent Os, and two equivalent Ge atoms.
DOI: 10.17188/1713555
title: Materials Data on RbHfC(OF)4 by Materials Project

description: RbHfC(OF2)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four hydrogen peroxide molecules and one RbHfC(OF2)2 framework. In the RbHfC(OF2)2 framework, Rb is bonded in a 6-coordinate geometry to two O and four F atoms. There are one shorter (3.13 Å) and one longer (3.29 Å) Rb–O bond lengths. There are a spread of Rb–F bond distances ranging from 2.79–3.40 Å. Hf is bonded to two O and five F atoms to form distorted edge-sharing HfO2F5 pentagonal bipyramids. Both Hf–O bond lengths are 2.29 Å. There are a spread of Hf–F bond distances ranging from 1.97–2.24 Å. C is bonded in a distorted bent 120 degrees geometry to two O atoms. Both C–O bond lengths are 1.27 Å. There are two inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Rb, one Hf, and one C atom. In the second O site, O is bonded in a 2-coordinate geometry to one Rb, one Hf, and one C atom. There are four inequivalent F sites. In the first F site, F is bonded in a 1-coordinate geometry to two equivalent Rb and one Hf atom. In the second F site, F is bonded in a distorted bent 150 degrees geometry to one Rb and one Hf atom. In the third F site, F is bonded in a water-like geometry to two equivalent Hf atoms. In the fourth F site, F is bonded in a distorted bent 150 degrees geometry to one Rb and one Hf atom.
DOI: 10.17188/1713556
title: Materials Data on K2PS3 by Materials Project

description: K2PS3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.23–3.40 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.25–3.56 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.27–3.88 Å. In the fourth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.22–3.64 Å. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.03–2.05 Å. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. All P–S bond lengths are 2.04 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one P4+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to four K1+ and one P4+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to four K1+ and one P4+ atom. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to five K1+ and one P4+ atom. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one P4+ atom. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one P4+ atom.
DOI: 10.17188/1713557
title: Materials Data on Nd10As8Au3O10 by Materials Project

description: Nd10Au3As8O10 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to four equivalent As2- and four equivalent O2- atoms. All Nd–As bond lengths are 3.32 Å. All Nd–O bond lengths are 2.39 Å. In the second Nd3+ site, Nd3+ is bonded in a 4-coordinate geometry to three As2- and four O2- atoms. There are a spread of Nd–As bond distances ranging from 3.21–3.37 Å. There are a spread of Nd–O bond distances ranging from 2.33–2.38 Å. There are two inequivalent Au2+ sites. In the first Au2+ site, Au2+ is bonded in a square co-planar geometry to four equivalent As2- atoms. All Au–As bond lengths are 2.58 Å. In the second Au2+ site, Au2+ is bonded in a square co-planar geometry to four As2- atoms. There are two shorter (2.62 Å) and two longer (2.64 Å) Au–As bond lengths. There are two inequivalent As2- sites. In the first As2- site, As2- is bonded in a 2-coordinate geometry to four equivalent Nd3+, two Au2+, and one As2- atom. The As–As bond length is 2.60 Å. In the second As2- site, As2- is bonded in a 6-coordinate geometry to four Nd3+, one Au2+, and one As2- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of corner and edge-sharing ONd4 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Nd3+ atoms to form a mixture of distorted corner and edge-sharing ONd4 tetrahedra.
DOI: 10.17188/1713558
title: Materials Data on Mn(CoO2)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: 10.17188/1713559
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 is quartz (alpha)-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. All Ce–Se bond lengths are 2.72 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a bent 150 degrees geometry to two equivalent Ce4+ atoms. In the second Se2- site, Se2- is bonded in a bent 150 degrees geometry to two equivalent Ce4+ atoms.
DOI: 10.17188/1713560
title: Materials Data on Eu2Ta2O7 by Materials Project

description: Eu2Ta2O7 is Pb (Zr_0.50 Ti_0.48) O_3-like structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Eu–O bond distances ranging from 2.44–2.97 Å. In the second Eu2+ site, Eu2+ is bonded to twelve O2- atoms to form distorted EuO12 cuboctahedra that share corners with six equivalent EuO12 cuboctahedra, faces with four equivalent EuO12 cuboctahedra, and faces with eight TaO6 octahedra. There are a spread of Eu–O bond distances ranging from 2.53–3.01 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and faces with two equivalent EuO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–32°. There are a spread of Ta–O bond distances ranging from 1.87–2.24 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with six equivalent EuO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 9–32°. There are a spread of Ta–O bond distances ranging from 1.88–2.18 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Eu2+ and two Ta5+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Eu2+ and one Ta5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Eu2+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Eu2+ and two Ta5+ atoms. In the fifth O2- site, O2- is bonded to three equivalent Eu2+ and one Ta5+ atom to form corner-sharing OEu3Ta tetrahedra. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Eu2+ and two equivalent Ta5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Eu2+ and two equivalent Ta5+ atoms.
DOI: 10.17188/1713562
title: Materials Data on BiWO2 by Materials Project

description: WBiO2 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. W2+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- atoms. There are two shorter (2.19 Å) and two longer (2.22 Å) W–O bond lengths. Bi2+ is bonded to six equivalent O2- atoms to form edge-sharing BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.43–2.68 Å. O2- is bonded in a 5-coordinate geometry to two equivalent W2+ and three equivalent Bi2+ atoms.
DOI: 10.17188/1713563
title: Materials Data on TiAs3 by Materials Project

description: TiAs3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti4+ is bonded to twelve equivalent As+1.33- atoms to form a mixture of face and corner-sharing TiAs12 cuboctahedra. There are six shorter (2.89 Å) and six longer (2.95 Å) Ti–As bond lengths. As+1.33- is bonded in a 6-coordinate geometry to four equivalent Ti4+ and two equivalent As+1.33- atoms. Both As–As bond lengths are 2.63 Å.
DOI: 10.17188/1713564
title: Materials Data on NaAc3 by Materials Project

description: NaAc3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Na is bonded to twelve equivalent Ac atoms to form NaAc12 cuboctahedra that share corners with twelve equivalent NaAc12 cuboctahedra, edges with twenty-four equivalent AcNa4Ac8 cuboctahedra, faces with six equivalent NaAc12 cuboctahedra, and faces with twelve equivalent AcNa4Ac8 cuboctahedra. All Na–Ac bond lengths are 3.94 Å. Ac is bonded to four equivalent Na and eight equivalent Ac atoms to form AcNa4Ac8 cuboctahedra that share corners with twelve equivalent AcNa4Ac8 cuboctahedra, edges with eight equivalent NaAc12 cuboctahedra, edges with sixteen equivalent AcNa4Ac8 cuboctahedra, faces with four equivalent NaAc12 cuboctahedra, and faces with fourteen equivalent AcNa4Ac8 cuboctahedra. All Ac–Ac bond lengths are 3.94 Å.
DOI: 10.17188/1713565
title: Materials Data on BaCoO3 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: 10.17188/1713566
title: Materials Data on Li5Co7O12 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: 10.17188/1713567
title: Materials Data on HfN by Materials Project

description: HfN is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Hf is bonded to six equivalent N atoms to form a mixture of distorted corner and edge-sharing HfN6 pentagonal pyramids. All Hf–N bond lengths are 2.27 Å. N is bonded to six equivalent Hf atoms to form a mixture of corner, edge, and face-sharing NHf6 octahedra. The corner-sharing octahedral tilt angles are 47°.
DOI: 10.17188/1713568
title: Materials Data on LiCoP2O7 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: 10.17188/1713570
title: Materials Data on U6Al39Mo8 by Materials Project

description: U6Mo8Al39 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. U is bonded in a 4-coordinate geometry to one U, three Mo, and thirteen Al atoms. The U–U bond length is 3.18 Å. There are two shorter (3.28 Å) and one longer (3.63 Å) U–Mo bond lengths. There are a spread of U–Al bond distances ranging from 3.05–3.50 Å. There are three inequivalent Mo sites. In the first Mo site, Mo is bonded to three equivalent U and nine Al atoms to form a mixture of distorted face and corner-sharing MoU3Al9 cuboctahedra. There are a spread of Mo–Al bond distances ranging from 2.64–2.77 Å. In the second Mo site, Mo is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.65 Å) and six longer (2.86 Å) Mo–Al bond lengths. In the third Mo site, Mo is bonded in a distorted q6 geometry to two equivalent U and ten Al atoms. There are a spread of Mo–Al bond distances ranging from 2.52–2.74 Å. There are six inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to one U, two Mo, and three equivalent Al atoms. There are one shorter (2.70 Å) and two longer (2.89 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 2-coordinate geometry to two equivalent U, two Mo, and two Al atoms. There are one shorter (2.87 Å) and one longer (2.99 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent U, one Mo, and nine Al atoms. There are two shorter (2.78 Å) and two longer (2.98 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 12-coordinate geometry to four equivalent U, two equivalent Mo, and six Al atoms. Both Al–Al bond lengths are 2.73 Å. In the fifth Al site, Al is bonded in a 3-coordinate geometry to two equivalent U and three Mo atoms. In the sixth Al site, Al is bonded in a distorted linear geometry to two equivalent Mo atoms.
DOI: 10.17188/1713572
title: Materials Data on LiAc2Tl by Materials Project

description: LiAc2Tl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Ac atoms. All Li–Ac bond lengths are 3.55 Å. Ac is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Tl atoms. All Ac–Tl bond lengths are 3.55 Å. Tl is bonded in a body-centered cubic geometry to eight equivalent Ac atoms.
DOI: 10.17188/1713573
title: Materials Data on V8O15 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: 10.17188/1713574
title: Materials Data on Yb3Ni19B10 by Materials Project

description: Yb3Ni19B10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of two ytterbium molecules and one Yb2Ni19B10 framework. In the Yb2Ni19B10 framework, Yb2+ is bonded in a 2-coordinate geometry to six B3- atoms. There are a spread of Yb–B bond distances ranging from 2.78–2.91 Å. There are seven inequivalent Ni+1.26+ sites. In the first Ni+1.26+ site, Ni+1.26+ is bonded in a 4-coordinate geometry to four B3- atoms. There are two shorter (2.03 Å) and two longer (2.12 Å) Ni–B bond lengths. In the second Ni+1.26+ site, Ni+1.26+ is bonded in a distorted rectangular see-saw-like geometry to four B3- atoms. There are two shorter (2.06 Å) and two longer (2.30 Å) Ni–B bond lengths. In the third Ni+1.26+ site, Ni+1.26+ is bonded in a 4-coordinate geometry to four B3- atoms. There are two shorter (2.02 Å) and two longer (2.11 Å) Ni–B bond lengths. In the fourth Ni+1.26+ site, Ni+1.26+ is bonded in a square co-planar geometry to four equivalent B3- atoms. All Ni–B bond lengths are 2.25 Å. In the fifth Ni+1.26+ site, Ni+1.26+ is bonded to four B3- atoms to form a mixture of distorted edge, face, and corner-sharing NiB4 tetrahedra. There are a spread of Ni–B bond distances ranging from 2.07–2.12 Å. In the sixth Ni+1.26+ site, Ni+1.26+ is bonded in a distorted T-shaped geometry to three B3- atoms. There are a spread of Ni–B bond distances ranging from 2.05–2.14 Å. In the seventh Ni+1.26+ site, Ni+1.26+ is bonded to four B3- atoms to form a mixture of distorted edge, face, and corner-sharing NiB4 tetrahedra. There are a spread of Ni–B bond distances ranging from 2.12–2.33 Å. There are three inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to one Yb2+ and eight Ni+1.26+ atoms. In the second B3- site, B3- is bonded in a 9-coordinate geometry to one Yb2+, seven Ni+1.26+, and one B3- atom. The B–B bond length is 1.82 Å. In the third B3- site, B3- is bonded in a 9-coordinate geometry to two equivalent Yb2+, six Ni+1.26+, and one B3- atom. The B–B bond length is 2.01 Å.