cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1689147
title: Materials Data on Na3Hg by Materials Project

description: Na3Hg is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to four equivalent Hg atoms to form a mixture of distorted edge and corner-sharing NaHg4 cuboctahedra. All Na–Hg bond lengths are 3.49 Å. In the second Na site, Na is bonded in a distorted square co-planar geometry to four equivalent Hg atoms. All Na–Hg bond lengths are 3.41 Å. Hg is bonded to twelve Na atoms to form a mixture of face, edge, and corner-sharing HgNa12 cuboctahedra.
DOI: 10.17188/1689148
title: Materials Data on K2YCuI6 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: 10.17188/1689149
title: Materials Data on LiIn2Ag by Materials Project

description: LiAgIn2 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 In atoms. All Li–In bond lengths are 2.98 Å. Ag is bonded in a distorted body-centered cubic geometry to eight equivalent In atoms. All Ag–In bond lengths are 2.98 Å. In is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Ag atoms.
DOI: 10.17188/1689151
title: Materials Data on In2Rh3S2 by Materials Project

description: Rh3In2S2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Rh is bonded to four In and two equivalent S atoms to form distorted RhIn4S2 octahedra that share corners with two equivalent InRh6S2 hexagonal bipyramids, corners with twelve equivalent RhIn4S2 octahedra, and faces with four equivalent RhIn4S2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. There are two shorter (2.82 Å) and two longer (2.85 Å) Rh–In bond lengths. Both Rh–S bond lengths are 2.31 Å. There are two inequivalent In sites. In the first In site, In is bonded in a distorted hexagonal planar geometry to six equivalent Rh atoms. In the second In site, In is bonded to six equivalent Rh and two equivalent S atoms to form InRh6S2 hexagonal bipyramids that share corners with six equivalent InRh6S2 hexagonal bipyramids and corners with six equivalent RhIn4S2 octahedra. The corner-sharing octahedral tilt angles are 46°. Both In–S bond lengths are 2.95 Å. S is bonded in a 4-coordinate geometry to three equivalent Rh and one In atom.
DOI: 10.17188/1689152
title: Materials Data on Li2SiNiO4 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: 10.17188/1689153
title: Materials Data on Ca2CrWO6 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: 10.17188/1689154
title: Materials Data on ZnP3NO9 by Materials Project

description: (Zn(PO3)3)2N2 crystallizes in the hexagonal P-6c2 space group. The structure is three-dimensional and consists of two ammonia molecules and one Zn(PO3)3 framework. In the Zn(PO3)3 framework, Zn2+ is bonded to six equivalent O2- atoms to form ZnO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Zn–O bond lengths are 2.09 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent ZnO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms.
DOI: 10.17188/1689155
title: Materials Data on BaSi9Rh2 by Materials Project

description: BaRh2Si9 is Magnesium tetraboride-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba is bonded in a 6-coordinate geometry to eighteen Si atoms. There are a spread of Ba–Si bond distances ranging from 3.29–3.73 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Rh–Si bond distances ranging from 2.41–2.73 Å. In the second Rh site, Rh is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Rh–Si bond distances ranging from 2.42–2.70 Å. There are five inequivalent Si sites. In the first Si site, Si is bonded in a 1-coordinate geometry to three equivalent Ba, one Rh, and two Si atoms. There are one shorter (2.41 Å) and one longer (2.76 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 1-coordinate geometry to three equivalent Ba, one Rh, and two Si atoms. There are one shorter (2.41 Å) and one longer (2.78 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 2-coordinate geometry to three Rh and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.37–2.87 Å. In the fourth Si site, Si is bonded in a 2-coordinate geometry to one Ba, three Rh, and two Si atoms. The Si–Si bond length is 2.37 Å. In the fifth Si site, Si is bonded in a 8-coordinate geometry to four equivalent Ba and four Si atoms.
DOI: 10.17188/1689156
title: Materials Data on ReS2NO9 by Materials Project

description: (ReS2O9)2N2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two ammonia molecules and one ReS2O9 cluster. In the ReS2O9 cluster, Re3+ is bonded to five O2- atoms to form distorted ReO5 trigonal bipyramids that share corners with four SO4 tetrahedra. There are a spread of Re–O bond distances ranging from 1.68–1.95 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent ReO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.42–1.62 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent ReO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.42–1.61 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Re3+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Re3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Re3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Re3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Re3+ atom.
DOI: 10.17188/1689157
title: Materials Data on Li3Mn4(BO3)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: 10.17188/1689158
title: Materials Data on CoH14C3NCl3O2 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: 10.17188/1689159
title: Materials Data on PrAlH6 by Materials Project

description: PrAlH6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Pr3+ is bonded to twelve equivalent H1- atoms to form PrH12 cuboctahedra that share corners with six equivalent AlH6 octahedra, edges with six equivalent PrH12 cuboctahedra, and faces with two equivalent AlH6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are six shorter (2.41 Å) and six longer (2.42 Å) Pr–H bond lengths. Al3+ is bonded to six equivalent H1- atoms to form AlH6 octahedra that share corners with six equivalent PrH12 cuboctahedra and faces with two equivalent PrH12 cuboctahedra. All Al–H bond lengths are 1.73 Å. H1- is bonded in a distorted single-bond geometry to two equivalent Pr3+ and one Al3+ atom.
DOI: 10.17188/1689161
title: Materials Data on Th3Ti by Materials Project

description: Th3Ti is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Th is bonded to eight equivalent Th and four equivalent Ti atoms to form distorted ThTh8Ti4 cuboctahedra that share corners with four equivalent TiTh12 cuboctahedra, corners with fourteen equivalent ThTh8Ti4 cuboctahedra, edges with six equivalent TiTh12 cuboctahedra, edges with twelve equivalent ThTh8Ti4 cuboctahedra, faces with four equivalent TiTh12 cuboctahedra, and faces with sixteen equivalent ThTh8Ti4 cuboctahedra. There are a spread of Th–Th bond distances ranging from 3.26–3.62 Å. There are two shorter (3.39 Å) and two longer (3.45 Å) Th–Ti bond lengths. Ti is bonded to twelve equivalent Th atoms to form TiTh12 cuboctahedra that share corners with six equivalent TiTh12 cuboctahedra, corners with twelve equivalent ThTh8Ti4 cuboctahedra, edges with eighteen equivalent ThTh8Ti4 cuboctahedra, faces with eight equivalent TiTh12 cuboctahedra, and faces with twelve equivalent ThTh8Ti4 cuboctahedra.
DOI: 10.17188/1689162
title: Materials Data on Ho2In3Cu by Materials Project

description: Ho2CuIn3 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 9-coordinate geometry to three equivalent Cu and nine In atoms. All Ho–Cu bond lengths are 3.04 Å. There are a spread of Ho–In bond distances ranging from 3.16–3.67 Å. In the second Ho site, Ho is bonded in a 9-coordinate geometry to three equivalent Cu and nine In atoms. All Ho–Cu bond lengths are 3.44 Å. There are a spread of Ho–In bond distances ranging from 3.16–3.67 Å. Cu is bonded in a 10-coordinate geometry to six Ho and four In atoms. There are three shorter (2.76 Å) and one longer (2.93 Å) Cu–In bond lengths. There are three inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to six Ho, three equivalent Cu, and one In atom. The In–In bond length is 3.23 Å. In the second In site, In is bonded in a 10-coordinate geometry to six Ho and four In atoms. All In–In bond lengths are 2.86 Å. In the third In site, In is bonded in a 10-coordinate geometry to six Ho, one Cu, and three equivalent In atoms.
DOI: 10.17188/1689163
title: Materials Data on Lu4Mo4O11 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: 10.17188/1689164
title: Materials Data on Sm(Al2Cr)4 by Materials Project

description: Sm(CrAl2)4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to eight equivalent Cr and twelve Al atoms. All Sm–Cr bond lengths are 3.43 Å. There are four shorter (3.04 Å) and eight longer (3.25 Å) Sm–Al bond lengths. Cr is bonded to two equivalent Sm, two equivalent Cr, and eight Al atoms to form distorted CrSm2Al8Cr2 cuboctahedra that share corners with eight equivalent AlSm2Al6Cr4 cuboctahedra, corners with ten equivalent CrSm2Al8Cr2 cuboctahedra, edges with four equivalent CrSm2Al8Cr2 cuboctahedra, edges with four equivalent AlSm2Al6Cr4 cuboctahedra, faces with six equivalent CrSm2Al8Cr2 cuboctahedra, and faces with eight equivalent AlSm2Al6Cr4 cuboctahedra. Both Cr–Cr bond lengths are 2.54 Å. There are four shorter (2.59 Å) and four longer (2.70 Å) Cr–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Sm, four equivalent Cr, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–2.91 Å. In the second Al site, Al is bonded to two equivalent Sm, four equivalent Cr, and six Al atoms to form distorted AlSm2Al6Cr4 cuboctahedra that share corners with eight equivalent CrSm2Al8Cr2 cuboctahedra, corners with ten equivalent AlSm2Al6Cr4 cuboctahedra, edges with three equivalent AlSm2Al6Cr4 cuboctahedra, edges with four equivalent CrSm2Al8Cr2 cuboctahedra, faces with seven equivalent AlSm2Al6Cr4 cuboctahedra, and faces with eight equivalent CrSm2Al8Cr2 cuboctahedra. Both Al–Al bond lengths are 2.87 Å.
DOI: 10.17188/1689165
title: Materials Data on Cs2GaAgCl6 by Materials Project

description: Cs2AgGaCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent AgCl6 octahedra, and faces with four equivalent GaCl6 octahedra. All Cs–Cl bond lengths are 3.69 Å. Ag1+ is bonded to six equivalent Cl1- atoms to form AgCl6 octahedra that share corners with six equivalent GaCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–Cl bond lengths are 2.79 Å. Ga3+ is bonded to six equivalent Cl1- atoms to form GaCl6 octahedra that share corners with six equivalent AgCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ga–Cl bond lengths are 2.43 Å. Cl1- is bonded in a 2-coordinate geometry to four equivalent Cs1+, one Ag1+, and one Ga3+ atom.
DOI: 10.17188/1689166
title: Materials Data on Ta4NiTe4 by Materials Project

description: Ta4NiTe4 crystallizes in the orthorhombic Pbam space group. The structure is one-dimensional and consists of two Ta4NiTe4 ribbons oriented in the (1, 0, 0) direction. there are four inequivalent Ta sites. In the first Ta site, Ta is bonded in a 6-coordinate geometry to two equivalent Ni and four Te atoms. Both Ta–Ni bond lengths are 2.62 Å. There are a spread of Ta–Te bond distances ranging from 2.87–2.90 Å. In the second Ta site, Ta is bonded in a 6-coordinate geometry to two equivalent Ni and four Te atoms. Both Ta–Ni bond lengths are 2.63 Å. There are a spread of Ta–Te bond distances ranging from 2.86–2.91 Å. In the third Ta site, Ta is bonded in a 6-coordinate geometry to two equivalent Ni and four Te atoms. Both Ta–Ni bond lengths are 2.63 Å. There are a spread of Ta–Te bond distances ranging from 2.88–2.92 Å. In the fourth Ta site, Ta is bonded in a 6-coordinate geometry to two equivalent Ni and four Te atoms. Both Ta–Ni bond lengths are 2.62 Å. There are two shorter (2.87 Å) and two longer (2.89 Å) Ta–Te bond lengths. Ni is bonded in a 10-coordinate geometry to eight Ta and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.38 Å. There are four inequivalent Te sites. In the first Te site, Te is bonded in a 4-coordinate geometry to four Ta atoms. In the second Te site, Te is bonded in a 4-coordinate geometry to four Ta atoms. In the third Te site, Te is bonded in a 4-coordinate geometry to four Ta atoms. In the fourth Te site, Te is bonded in a 4-coordinate geometry to four Ta atoms.
DOI: 10.17188/1689167
title: Materials Data on Na4MoS3O14 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: 10.17188/1689168
title: Materials Data on SrMn7O12 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: 10.17188/1689170
title: Materials Data on HfZnPd2 by Materials Project

description: HfPd2Zn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. All Hf–Pd bond lengths are 2.78 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Hf and four equivalent Zn atoms. All Pd–Zn bond lengths are 2.78 Å. Zn is bonded in a body-centered cubic geometry to eight equivalent Pd atoms.
DOI: 10.17188/1689171
title: Materials Data on LiNi(PO3)4 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1689172
title: Materials Data on Li2TiCrO4 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: 10.17188/1689174
title: Materials Data on Si 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: 10.17188/1689175
title: Materials Data on NaCaH3 by Materials Project

description: NaCaH3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded to five H1- atoms to form distorted NaH5 square pyramids that share corners with five equivalent CaH7 pentagonal bipyramids, corners with two equivalent NaH5 square pyramids, edges with three equivalent CaH7 pentagonal bipyramids, and an edgeedge with one NaH5 square pyramid. There are a spread of Na–H bond distances ranging from 2.26–2.36 Å. Ca2+ is bonded to seven H1- atoms to form distorted CaH7 pentagonal bipyramids that share corners with five equivalent NaH5 square pyramids, edges with five equivalent CaH7 pentagonal bipyramids, and edges with three equivalent NaH5 square pyramids. There are a spread of Ca–H bond distances ranging from 2.27–2.40 Å. There are three inequivalent H1- sites. In the first H1- site, H1- is bonded to two equivalent Na1+ and two equivalent Ca2+ atoms to form HNa2Ca2 tetrahedra that share corners with six HNa2Ca2 tetrahedra, corners with eight equivalent HNaCa3 trigonal pyramids, and edges with three HNa2Ca2 tetrahedra. In the second H1- site, H1- is bonded to one Na1+ and three equivalent Ca2+ atoms to form HNaCa3 trigonal pyramids that share corners with twelve HNa2Ca2 tetrahedra, corners with two equivalent HNaCa3 trigonal pyramids, edges with two equivalent HNa2Ca2 tetrahedra, and edges with two equivalent HNaCa3 trigonal pyramids. In the third H1- site, H1- is bonded to two equivalent Na1+ and two equivalent Ca2+ atoms to form HNa2Ca2 tetrahedra that share corners with six HNa2Ca2 tetrahedra, corners with four equivalent HNaCa3 trigonal pyramids, edges with three HNa2Ca2 tetrahedra, and edges with two equivalent HNaCa3 trigonal pyramids.
DOI: 10.17188/1689176
title: Materials Data on SrFe2(SeO3)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: 10.17188/1689177
title: Materials Data on YHfRh2 by Materials Project

description: YHfRh2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two YHfRh2 ribbons oriented in the (1, 0, 0) direction. Y is bonded in a linear geometry to two equivalent Rh atoms. Both Y–Rh bond lengths are 2.57 Å. Hf is bonded in a linear geometry to two equivalent Rh atoms. Both Hf–Rh bond lengths are 2.30 Å. Rh is bonded in a linear geometry to one Y and one Hf atom.
DOI: 10.17188/1689178
title: Materials Data on Li12MnV7(PO4)12 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: 10.17188/1689179
title: Materials Data on Pr6Al3Fe11 by Materials Project

description: Pr6Fe11Al3 crystallizes in the tetragonal I4cm space group. The structure is three-dimensional. there are four inequivalent Pr sites. In the first Pr site, Pr is bonded in a 6-coordinate geometry to four Fe and two equivalent Al atoms. There are a spread of Pr–Fe bond distances ranging from 2.98–3.33 Å. Both Pr–Al bond lengths are 3.38 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to one Fe and five Al atoms. The Pr–Fe bond length is 3.18 Å. There are a spread of Pr–Al bond distances ranging from 3.30–3.36 Å. In the third Pr site, Pr is bonded in a 5-coordinate geometry to eight Fe and five Al atoms. There are four shorter (3.08 Å) and four longer (3.21 Å) Pr–Fe bond lengths. There are four shorter (3.25 Å) and one longer (3.39 Å) Pr–Al bond lengths. In the fourth Pr site, Pr is bonded in a 5-coordinate geometry to twelve Fe and one Al atom. There are a spread of Pr–Fe bond distances ranging from 3.04–3.28 Å. The Pr–Al bond length is 3.38 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to three Pr and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.45–2.68 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to three Pr, six Fe, and three equivalent Al atoms. There are a spread of Fe–Fe bond distances ranging from 2.41–2.55 Å. There are one shorter (2.51 Å) and two longer (2.58 Å) Fe–Al bond lengths. In the third Fe site, Fe is bonded to two Pr, nine Fe, and one Al atom to form a mixture of face and corner-sharing FePr2AlFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.41–2.62 Å. The Fe–Al bond length is 2.63 Å. In the fourth Fe site, Fe is bonded to ten Fe and two equivalent Al atoms to form a mixture of face and corner-sharing FeAl2Fe10 cuboctahedra. Both Fe–Fe bond lengths are 2.52 Å. Both Fe–Al bond lengths are 2.59 Å. In the fifth Fe site, Fe is bonded to five Pr and seven Fe atoms to form a mixture of distorted face and corner-sharing FePr5Fe7 cuboctahedra. The Fe–Fe bond length is 2.58 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a distorted q6 geometry to ten Pr atoms. In the second Al site, Al is bonded in a 12-coordinate geometry to five Pr, six Fe, and one Al atom. The Al–Al bond length is 2.71 Å.