cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1262749
title: Materials Data on V16O3 by Materials Project

description: V16O3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are eight inequivalent V sites. In the first V site, V is bonded in a single-bond geometry to two equivalent V and one O atom. Both V–V bond lengths are 3.07 Å. The V–O bond length is 2.19 Å. In the second V site, V is bonded in an L-shaped geometry to two equivalent O atoms. Both V–O bond lengths are 2.20 Å. In the third V site, V is bonded to twelve V atoms to form VV12 cuboctahedra that share corners with six equivalent VV12 cuboctahedra, corners with six equivalent OV6 octahedra, faces with three VV12 cuboctahedra, and faces with two equivalent OV6 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are a spread of V–V bond distances ranging from 2.98–3.09 Å. In the fourth V site, V is bonded in a single-bond geometry to two equivalent V and one O atom. The V–O bond length is 2.17 Å. In the fifth V site, V is bonded in a single-bond geometry to three V and one O atom. The V–V bond length is 2.98 Å. The V–O bond length is 2.19 Å. In the sixth V site, V is bonded in a linear geometry to two equivalent V and two equivalent O atoms. Both V–O bond lengths are 2.12 Å. In the seventh V site, V is bonded to twelve V atoms to form VV12 cuboctahedra that share corners with eight equivalent OV6 octahedra and faces with four equivalent VV12 cuboctahedra. The corner-sharing octahedral tilt angles are 46°. In the eighth V site, V is bonded in a square co-planar geometry to four equivalent O atoms. All V–O bond lengths are 2.17 Å. There are two inequivalent O sites. In the first O site, O is bonded to six V atoms to form OV6 octahedra that share corners with eight VV12 cuboctahedra, a cornercorner with one OV6 octahedra, and edges with two equivalent OV6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O site, O is bonded to six V atoms to form OV6 octahedra that share corners with two equivalent OV6 octahedra and faces with four equivalent VV12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1262751
title: Materials Data on Ge7Ir3 by Materials Project

description: Ir3Ge7 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Ir is bonded in a 8-coordinate geometry to eight Ge atoms. There are four shorter (2.58 Å) and four longer (2.61 Å) Ir–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to four equivalent Ir atoms. In the second Ge site, Ge is bonded to three equivalent Ir and one Ge atom to form a mixture of distorted edge and corner-sharing GeGeIr3 tetrahedra. The Ge–Ge bond length is 2.52 Å.
DOI: 10.17188/1262752
title: Materials Data on MnGePd2 by Materials Project

description: MnPd2Ge is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mn is bonded in a body-centered cubic geometry to eight equivalent Pd and six equivalent Ge atoms. All Mn–Pd bond lengths are 2.69 Å. All Mn–Ge bond lengths are 3.11 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Mn and four equivalent Ge atoms. All Pd–Ge bond lengths are 2.69 Å. Ge is bonded in a distorted body-centered cubic geometry to six equivalent Mn and eight equivalent Pd atoms.
DOI: 10.17188/1262753
title: Materials Data on Cs2SO4 by Materials Project

description: Cs2SO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.22–3.47 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.12–3.45 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. All S–O bond lengths are 1.50 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to four Cs1+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to five Cs1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one S6+ atom.
DOI: 10.17188/1262754
title: Materials Data on CuP(HO)5 by Materials Project

description: CuP(HO)5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with three equivalent PHO3 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.97–2.35 Å. P5+ is bonded to one H+0.60+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with three equivalent CuO5 square pyramids. The P–H bond length is 1.40 Å. All P–O bond lengths are 1.55 Å. There are five inequivalent H+0.60+ sites. In the first H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.69 Å) H–O bond length. In the second H+0.60+ site, H+0.60+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. In the third H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one P5+ atom. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+, one P5+, and one H+0.60+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and two H+0.60+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and two H+0.60+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+, one P5+, and one H+0.60+ atom.
DOI: 10.17188/1262755
title: Materials Data on CeH14Cl3O7 by Materials Project

description: CeCl3(H2O)7 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two hydrochloric acid molecules and one CeH14O7Cl2 cluster. In the CeH14O7Cl2 cluster, Ce3+ is bonded in a 9-coordinate geometry to seven O2- and two equivalent Cl1- atoms. There are a spread of Ce–O bond distances ranging from 2.52–2.61 Å. There are one shorter (2.91 Å) and one longer (2.92 Å) Ce–Cl bond lengths. There are fourteen 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- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.05 Å. In the third 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 fourth 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 fifth 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 sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the seventh 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 eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eleventh 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 twelfth 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 thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Ce3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one Ce3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to one Ce3+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to one Ce3+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to one Ce3+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to one Ce3+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a water-like geometry to one Ce3+ and two H1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Ce3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one H1+ atom.
DOI: 10.17188/1262757
title: Materials Data on Ce2Ni7P4 by Materials Project

description: Ce2Ni7P4 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 12-coordinate geometry to eleven Ni and five P atoms. There are a spread of Ce–Ni bond distances ranging from 2.95–3.28 Å. There are a spread of Ce–P bond distances ranging from 2.94–3.04 Å. In the second Ce site, Ce is bonded in a 10-coordinate geometry to eleven Ni and six P atoms. There are a spread of Ce–Ni bond distances ranging from 2.98–3.29 Å. There are a spread of Ce–P bond distances ranging from 2.86–2.95 Å. There are seven inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ce and three P atoms. There are one shorter (2.18 Å) and two longer (2.31 Å) Ni–P bond lengths. In the second Ni site, Ni is bonded in a 3-coordinate geometry to three Ce and three P atoms. There are one shorter (2.19 Å) and two longer (2.35 Å) Ni–P bond lengths. In the third Ni site, Ni is bonded to four Ce and four P atoms to form a mixture of distorted edge and corner-sharing NiCe4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.26–2.36 Å. In the fourth Ni site, Ni is bonded in a 4-coordinate geometry to three equivalent Ce and four P atoms. There are a spread of Ni–P bond distances ranging from 2.27–2.38 Å. In the fifth Ni site, Ni is bonded in a 3-coordinate geometry to two Ce and three P atoms. There are one shorter (2.16 Å) and two longer (2.33 Å) Ni–P bond lengths. In the sixth Ni site, Ni is bonded in a 4-coordinate geometry to three Ce and four P atoms. There are a spread of Ni–P bond distances ranging from 2.24–2.39 Å. In the seventh Ni site, Ni is bonded in a 4-coordinate geometry to four Ce and four P atoms. There are a spread of Ni–P bond distances ranging from 2.34–2.43 Å. There are four inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to three equivalent Ce and six Ni atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Ce and seven Ni atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent Ce and seven Ni atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to four Ce and five Ni atoms.
DOI: 10.17188/1262758
title: Materials Data on ReH8(Br3N)2 by Materials Project

description: ReBr6(NH4)2 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of eight ammonium molecules and four hexabromorhenium molecules.
DOI: 10.17188/1262759
title: Materials Data on ScH6N2Cl3 by Materials Project

description: ScN2H6Cl3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two ScN2H6Cl3 clusters. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to one N3- and five Cl1- atoms to form edge-sharing ScNCl5 octahedra. The Sc–N bond length is 2.27 Å. There are a spread of Sc–Cl bond distances ranging from 2.43–2.59 Å. In the second Sc3+ site, Sc3+ is bonded to three N3- and three Cl1- atoms to form edge-sharing ScN3Cl3 octahedra. There are one shorter (2.29 Å) and two longer (2.30 Å) Sc–N bond lengths. There are a spread of Sc–Cl bond distances ranging from 2.38–2.55 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Sc3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Sc3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the third N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Sc3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the fourth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Sc3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are twelve 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 N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two Sc3+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sc3+ atom. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to two Sc3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sc3+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sc3+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sc3+ atom.
DOI: 10.17188/1262761
title: Materials Data on P2Pb3O8 by Materials Project

description: Pb3(PO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.46–2.80 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.40–3.29 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Pb2+ and one P5+ atom.
DOI: 10.17188/1262762
title: Materials Data on FeAgS2 by Materials Project

description: AgFeS2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Fe3+ is bonded to four equivalent S2- atoms to form FeS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra and corners with eight equivalent AgS4 tetrahedra. All Fe–S bond lengths are 2.21 Å. Ag1+ is bonded to four equivalent S2- atoms to form AgS4 tetrahedra that share corners with four equivalent AgS4 tetrahedra and corners with eight equivalent FeS4 tetrahedra. All Ag–S bond lengths are 2.55 Å. S2- is bonded to two equivalent Fe3+ and two equivalent Ag1+ atoms to form corner-sharing SFe2Ag2 tetrahedra.
DOI: 10.17188/1262764
title: Materials Data on Eu2Ti2O7 by Materials Project

description: Eu2Ti2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Eu3+ is bonded to eight O2- atoms to form distorted EuO8 hexagonal bipyramids that share edges with six equivalent EuO8 hexagonal bipyramids and edges with six equivalent TiO6 octahedra. There are two shorter (2.23 Å) and six longer (2.57 Å) Eu–O bond lengths. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and edges with six equivalent EuO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 46°. All Ti–O bond lengths are 1.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Eu3+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded to four equivalent Eu3+ atoms to form corner-sharing OEu4 tetrahedra.
DOI: 10.17188/1262765
title: Materials Data on MnFeAs by Materials Project

description: MnFeAs is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Mn is bonded in a 9-coordinate geometry to four equivalent Fe and five equivalent As atoms. All Mn–Fe bond lengths are 2.66 Å. There are one shorter (2.53 Å) and four longer (2.66 Å) Mn–As bond lengths. Fe is bonded in a 12-coordinate geometry to four equivalent Mn, four equivalent Fe, and four equivalent As atoms. All Fe–Fe bond lengths are 2.63 Å. All Fe–As bond lengths are 2.38 Å. As is bonded in a 9-coordinate geometry to five equivalent Mn and four equivalent Fe atoms.
DOI: 10.17188/1262766
title: Materials Data on Ti2CuSb3 by Materials Project

description: Ti2CuSb3 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Ti4+ is bonded in a 7-coordinate geometry to seven Sb3- atoms. There are a spread of Ti–Sb bond distances ranging from 2.85–3.00 Å. Cu1+ is bonded in a square co-planar geometry to four equivalent Sb3- atoms. All Cu–Sb bond lengths are 2.69 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 5-coordinate geometry to five equivalent Ti4+ atoms. In the second Sb3- site, Sb3- is bonded to four equivalent Ti4+ and four equivalent Cu1+ atoms to form a mixture of distorted corner and face-sharing SbTi4Cu4 hexagonal bipyramids.
DOI: 10.17188/1262768
title: Materials Data on Pr2Ni7P4 by Materials Project

description: Pr2Ni7P4 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 12-coordinate geometry to eleven Ni and five P atoms. There are a spread of Pr–Ni bond distances ranging from 3.01–3.33 Å. There are a spread of Pr–P bond distances ranging from 2.98–3.07 Å. In the second Pr site, Pr is bonded in a 10-coordinate geometry to eleven Ni and six P atoms. There are a spread of Pr–Ni bond distances ranging from 3.01–3.32 Å. There are a spread of Pr–P bond distances ranging from 2.92–2.97 Å. There are seven inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted trigonal non-coplanar geometry to three equivalent Pr and three P atoms. There are one shorter (2.16 Å) and two longer (2.31 Å) Ni–P bond lengths. In the second Ni site, Ni is bonded in a 4-coordinate geometry to four Pr and four P atoms. There are a spread of Ni–P bond distances ranging from 2.33–2.54 Å. In the third Ni site, Ni is bonded in a 3-coordinate geometry to two Pr and three P atoms. There are one shorter (2.15 Å) and two longer (2.32 Å) Ni–P bond lengths. In the fourth Ni site, Ni is bonded to four Pr and four P atoms to form a mixture of distorted edge and corner-sharing NiPr4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.27–2.38 Å. In the fifth Ni site, Ni is bonded in a 4-coordinate geometry to three equivalent Pr and four P atoms. There are a spread of Ni–P bond distances ranging from 2.28–2.38 Å. In the sixth Ni site, Ni is bonded in a 4-coordinate geometry to three Pr and four P atoms. There are a spread of Ni–P bond distances ranging from 2.25–2.40 Å. In the seventh Ni site, Ni is bonded in a distorted trigonal non-coplanar geometry to three Pr and three P atoms. There are one shorter (2.18 Å) and two longer (2.33 Å) Ni–P bond lengths. There are four inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to three equivalent Pr and six Ni atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Pr and seven Ni atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent Pr and seven Ni atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to four Pr and five Ni atoms.
DOI: 10.17188/1262769
title: Materials Data on CsC by Materials Project

description: CCs crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded to five C atoms to form distorted edge-sharing CsC5 square pyramids. There are a spread of Cs–C bond distances ranging from 3.33–3.53 Å. In the second Cs site, Cs is bonded in a 4-coordinate geometry to seven C atoms. There are a spread of Cs–C bond distances ranging from 3.31–3.59 Å. There are two inequivalent C sites. In the first C site, C is bonded in a 6-coordinate geometry to six Cs and one C atom. The C–C bond length is 1.27 Å. In the second C site, C is bonded in a 7-coordinate geometry to six Cs and one C atom.
DOI: 10.17188/1262770
title: Materials Data on Nd5Co21B4 by Materials Project

description: Nd5Co21B4 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are three inequivalent Nd sites. In the first Nd site, Nd is bonded in a 6-coordinate geometry to eighteen Co atoms. There are six shorter (2.94 Å) and twelve longer (3.22 Å) Nd–Co bond lengths. In the second Nd site, Nd is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Nd–Co bond distances ranging from 2.94–3.25 Å. In the third Nd site, Nd is bonded in a 12-coordinate geometry to twelve Co and six equivalent B atoms. There are six shorter (2.92 Å) and six longer (2.93 Å) Nd–Co bond lengths. All Nd–B bond lengths are 2.94 Å. There are five inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to three equivalent Nd and six equivalent Co atoms. All Co–Co bond lengths are 2.46 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to three equivalent Nd and six Co atoms. There are three shorter (2.45 Å) and three longer (2.46 Å) Co–Co bond lengths. In the third Co site, Co is bonded in a distorted L-shaped geometry to four Nd, two equivalent Co, and two equivalent B atoms. Both Co–B bond lengths are 2.06 Å. In the fourth Co site, Co is bonded in a distorted L-shaped geometry to four Nd, two equivalent Co, and two equivalent B atoms. Both Co–B bond lengths are 2.06 Å. In the fifth Co site, Co is bonded to four equivalent Nd and eight Co atoms to form a mixture of face, edge, and corner-sharing CoNd4Co8 cuboctahedra. All Co–Co bond lengths are 2.54 Å. B is bonded in a 6-coordinate geometry to three equivalent Nd and six Co atoms.