cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1277003
title: Materials Data on Y5GaCo5 by Materials Project

description: Y5Co5Ga crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 7-coordinate geometry to seven Co atoms. There are a spread of Y–Co bond distances ranging from 2.87–3.06 Å. In the second Y site, Y is bonded in a 9-coordinate geometry to six Co and three equivalent Ga atoms. There are a spread of Y–Co bond distances ranging from 2.87–2.96 Å. There are two shorter (3.24 Å) and one longer (3.25 Å) Y–Ga bond lengths. In the third Y site, Y is bonded in a 8-coordinate geometry to seven Co and one Ga atom. There are a spread of Y–Co bond distances ranging from 2.89–3.04 Å. The Y–Ga bond length is 3.23 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to seven Y and two Co atoms. There are one shorter (2.29 Å) and one longer (2.32 Å) Co–Co bond lengths. In the second Co site, Co is bonded in a 9-coordinate geometry to six Y, one Co, and two equivalent Ga atoms. Both Co–Ga bond lengths are 2.50 Å. In the third Co site, Co is bonded in a 9-coordinate geometry to seven Y and two equivalent Co atoms. Ga is bonded to eight Y and four equivalent Co atoms to form a mixture of distorted edge and face-sharing GaY8Co4 cuboctahedra.
DOI: 10.17188/1277004
title: Materials Data on Tl2Te by Materials Project

description: Tl2Te crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are eleven inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded to six Te2- atoms to form corner-sharing TlTe6 octahedra. The corner-sharing octahedra tilt angles range from 1–42°. There are a spread of Tl–Te bond distances ranging from 3.41–3.52 Å. In the second Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to four Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.21–4.17 Å. In the third Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to five Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.22–3.89 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.31–3.85 Å. In the fifth Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to four Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.22–4.20 Å. In the sixth Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to three Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.28–3.36 Å. In the seventh Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.23–3.80 Å. In the eighth Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.28–3.73 Å. In the ninth Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to five Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.24–4.09 Å. In the tenth Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to five Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.21–4.07 Å. In the eleventh Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to three Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.21–3.39 Å. There are six inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 10-coordinate geometry to ten Tl1+ atoms. In the second Te2- site, Te2- is bonded in a 8-coordinate geometry to eight Tl1+ atoms. In the third Te2- site, Te2- is bonded in a 8-coordinate geometry to eight Tl1+ atoms. In the fourth Te2- site, Te2- is bonded in a 8-coordinate geometry to eight Tl1+ atoms. In the fifth Te2- site, Te2- is bonded in a 10-coordinate geometry to ten Tl1+ atoms. In the sixth Te2- site, Te2- is bonded in a 10-coordinate geometry to ten Tl1+ atoms.
DOI: 10.17188/1277005
title: Materials Data on Ti6Ni16Ge7 by Materials Project

description: Ti6Ni16Ge7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ti is bonded in a 12-coordinate geometry to eight Ni and four equivalent Ge atoms. There are four shorter (2.69 Å) and four longer (2.84 Å) Ti–Ni bond lengths. All Ti–Ge bond lengths are 2.92 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 1-coordinate geometry to three equivalent Ti, six Ni, and four Ge atoms. There are three shorter (2.59 Å) and three longer (2.69 Å) Ni–Ni bond lengths. There are one shorter (2.33 Å) and three longer (2.52 Å) Ni–Ge bond lengths. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Ti, three equivalent Ni, and three equivalent Ge atoms. All Ni–Ge bond lengths are 2.33 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a body-centered cubic geometry to eight equivalent Ni atoms. In the second Ge site, Ge is bonded to four equivalent Ti and eight Ni atoms to form a mixture of distorted face and corner-sharing GeTi4Ni8 cuboctahedra.
DOI: 10.17188/1277006
title: Materials Data on La3CuGeS7 by Materials Project

description: La3CuGeS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.88–3.21 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All Cu–S bond lengths are 2.27 Å. Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.21 Å) and three longer (2.25 Å) Ge–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent La3+ and one Ge4+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent La3+ and one Cu1+ atom. In the third S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent La3+ and one Ge4+ atom.
DOI: 10.17188/1277007
title: Materials Data on Nd3Ti4O12 by Materials Project

description: Nd3Ti4O12 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Nd+2.67+ sites. In the first Nd+2.67+ site, Nd+2.67+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.68 Å. In the second Nd+2.67+ site, Nd+2.67+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.56 Å. In the third Nd+2.67+ site, Nd+2.67+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.47–2.60 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–40°. There are a spread of Ti–O bond distances ranging from 1.84–2.35 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–40°. There are a spread of Ti–O bond distances ranging from 1.93–2.16 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Nd+2.67+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd+2.67+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Nd+2.67+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd+2.67+ and two equivalent Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Nd+2.67+ and two equivalent Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Nd+2.67+ and two equivalent Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Nd+2.67+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Nd+2.67+ and two equivalent Ti4+ atoms.
DOI: 10.17188/1277008
title: Materials Data on EuAl4 by Materials Project

description: EuAl4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Eu is bonded in a 8-coordinate geometry to sixteen Al atoms. There are eight shorter (3.35 Å) and eight longer (3.57 Å) Eu–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Eu and eight Al atoms to form a mixture of distorted edge, face, and corner-sharing AlEu4Al8 cuboctahedra. There are four shorter (2.67 Å) and four longer (3.09 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 9-coordinate geometry to four equivalent Eu and five Al atoms. The Al–Al bond length is 2.57 Å.
DOI: 10.17188/1277010
title: Materials Data on Pu by Materials Project

description: Pu is beta Sn-like structured and crystallizes in the hexagonal P6_3/m space group. The structure is zero-dimensional and consists of two Pu clusters. there are two inequivalent Pu sites. In the first Pu site, Pu is bonded in a distorted single-bond geometry to one Pu atom. The Pu–Pu bond length is 2.50 Å. In the second Pu site, Pu is bonded in a distorted trigonal planar geometry to three equivalent Pu atoms.
DOI: 10.17188/1277011
title: Materials Data on GdRuC2 by Materials Project

description: GdRuC2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight equivalent C4- atoms. There are a spread of Gd–C bond distances ranging from 2.58–2.86 Å. Ru5+ is bonded in a square co-planar geometry to four equivalent C4- atoms. All Ru–C bond lengths are 2.14 Å. C4- is bonded in a 7-coordinate geometry to four equivalent Gd3+, two equivalent Ru5+, and one C4- atom. The C–C bond length is 1.38 Å.
DOI: 10.17188/1277012
title: Materials Data on La3Ge3Cl2 by Materials Project

description: La3Ge3Cl2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded in a 8-coordinate geometry to four Ge and four Cl atoms. There are two shorter (3.09 Å) and two longer (3.16 Å) La–Ge bond lengths. There are one shorter (2.91 Å) and three longer (3.04 Å) La–Cl bond lengths. In the second La site, La is bonded in a 1-coordinate geometry to eight Ge and one Cl atom. There are a spread of La–Ge bond distances ranging from 3.17–3.29 Å. The La–Cl bond length is 3.05 Å. In the third La site, La is bonded in a 7-coordinate geometry to six Ge and three equivalent Cl atoms. There are a spread of La–Ge bond distances ranging from 3.12–3.43 Å. There are two shorter (3.09 Å) and one longer (3.19 Å) La–Cl bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to six La and two Ge atoms. There are one shorter (2.56 Å) and one longer (2.59 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 8-coordinate geometry to six La and two Ge atoms. The Ge–Ge bond length is 2.55 Å. In the third Ge site, Ge is bonded in a 8-coordinate geometry to six La and two Ge atoms. The Ge–Ge bond length is 2.60 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded to four La atoms to form a mixture of distorted edge and corner-sharing ClLa4 tetrahedra. In the second Cl site, Cl is bonded to four La atoms to form a mixture of distorted edge and corner-sharing ClLa4 trigonal pyramids.
DOI: 10.17188/1277014
title: Materials Data on Cu2P2PbO8 by Materials Project

description: PbCu2(PO4)2 crystallizes in the orthorhombic Pccn space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.96–2.21 Å. In the second Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–2.00 Å. Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.47–3.19 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CuO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CuO5 trigonal bipyramids. All P–O bond lengths are 1.56 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CuO5 trigonal bipyramids. There is two shorter (1.55 Å) and two longer (1.57 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Cu2+, one Pb2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+, one Pb2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+, one Pb2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+, one Pb2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+, one Pb2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one Pb2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+, two equivalent Pb2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+, one Pb2+, and one P5+ atom.
DOI: 10.17188/1277015
title: Materials Data on Pr21Fe8Bi7C12 by Materials Project

description: Pr21Fe8C12Bi7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a 6-coordinate geometry to three equivalent C and three equivalent Bi atoms. All Pr–C bond lengths are 2.66 Å. All Pr–Bi bond lengths are 3.39 Å. In the second Pr site, Pr is bonded in a distorted L-shaped geometry to two equivalent C and three Bi atoms. Both Pr–C bond lengths are 2.55 Å. There are two shorter (3.41 Å) and one longer (3.96 Å) Pr–Bi bond lengths. In the third Pr site, Pr is bonded in an octahedral geometry to six equivalent Bi atoms. All Pr–Bi bond lengths are 3.44 Å. Fe is bonded in a trigonal planar geometry to three equivalent C atoms. All Fe–C bond lengths are 1.90 Å. C is bonded to four Pr and two equivalent Fe atoms to form distorted CPr4Fe2 octahedra that share corners with two equivalent BiPr12 cuboctahedra and edges with five equivalent CPr4Fe2 octahedra. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 9-coordinate geometry to nine Pr atoms. In the second Bi site, Bi is bonded to twelve equivalent Pr atoms to form BiPr12 cuboctahedra that share corners with twenty-four equivalent CPr4Fe2 octahedra. The corner-sharing octahedral tilt angles are 44°.
DOI: 10.17188/1277016
title: Materials Data on Li3Mo3P3O17 (SG:2) 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: 10.17188/1277017
title: Materials Data on Zr6Fe23 by Materials Project

description: Fe23Zr6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to twelve Fe atoms. There are a spread of Zr–Fe bond distances ranging from 2.85–2.97 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a body-centered cubic geometry to eight equivalent Fe atoms. All Fe–Fe bond lengths are 2.46 Å. In the second Fe site, Fe is bonded in a distorted q6 geometry to three equivalent Zr and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.39–2.56 Å. In the third Fe site, Fe is bonded to four equivalent Zr and eight Fe atoms to form a mixture of face and corner-sharing FeZr4Fe8 cuboctahedra. All Fe–Fe bond lengths are 2.56 Å. In the fourth Fe site, Fe is bonded in a 10-coordinate geometry to three equivalent Zr and ten Fe atoms. All Fe–Fe bond lengths are 2.85 Å.
DOI: 10.17188/1277018
title: Materials Data on K8In11 by Materials Project

description: K8In11 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 3-coordinate geometry to nine In atoms. There are a spread of K–In bond distances ranging from 3.81–4.15 Å. In the second K site, K is bonded in a 7-coordinate geometry to seven In atoms. There are a spread of K–In bond distances ranging from 3.65–4.02 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 2-coordinate geometry to four K and six In atoms. There are a spread of In–In bond distances ranging from 3.01–3.33 Å. In the second In site, In is bonded in a 10-coordinate geometry to six K and four In atoms. There are one shorter (3.10 Å) and one longer (3.15 Å) In–In bond lengths. In the third In site, In is bonded in a 12-coordinate geometry to six equivalent K and six In atoms.
DOI: 10.17188/1277019
title: Materials Data on Bi6Cl7 by Materials Project

description: BiBi11Cl14 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional and consists of four bismuth molecules and one Bi11Cl14 framework. In the Bi11Cl14 framework, there are eight inequivalent Bi+1.17+ sites. In the first Bi+1.17+ site, Bi+1.17+ is bonded in a pentagonal bipyramidal geometry to seven Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.62–3.06 Å. In the second Bi+1.17+ site, Bi+1.17+ is bonded to six Cl1- atoms to form edge-sharing BiCl6 octahedra. There are a spread of Bi–Cl bond distances ranging from 2.62–2.92 Å. In the third Bi+1.17+ site, Bi+1.17+ is bonded in a single-bond geometry to one Cl1- atom. The Bi–Cl bond length is 3.27 Å. In the fourth Bi+1.17+ site, Bi+1.17+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.64–3.32 Å. In the fifth Bi+1.17+ site, Bi+1.17+ is bonded in a 4-coordinate geometry to four equivalent Cl1- atoms. There are two shorter (3.41 Å) and two longer (3.46 Å) Bi–Cl bond lengths. In the sixth Bi+1.17+ site, Bi+1.17+ is bonded in a distorted single-bond geometry to three Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 3.14–3.44 Å. In the seventh Bi+1.17+ site, Bi+1.17+ is bonded in a 3-coordinate geometry to three Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 3.38–3.48 Å. In the eighth Bi+1.17+ site, Bi+1.17+ is bonded in a 5-coordinate geometry to five Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 3.38–3.47 Å. There are eleven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to two Bi+1.17+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to three Bi+1.17+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Bi+1.17+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Bi+1.17+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four Bi+1.17+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to four Bi+1.17+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four Bi+1.17+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Bi+1.17+ atoms. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to two Bi+1.17+ atoms. In the tenth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Bi+1.17+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Bi+1.17+ atoms.
DOI: 10.17188/1277020
title: Materials Data on MoP2NCl12 by Materials Project

description: MoCl6P2NCl6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hexachloromolybdenum molecules and four P2NCl6 clusters. In each P2NCl6 cluster, there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one N3- and three Cl1- atoms to form corner-sharing PNCl3 tetrahedra. The P–N bond length is 1.57 Å. There is one shorter (1.97 Å) and two longer (1.99 Å) P–Cl bond length. In the second P5+ site, P5+ is bonded to one N3- and three Cl1- atoms to form corner-sharing PNCl3 tetrahedra. The P–N bond length is 1.57 Å. There is one shorter (1.97 Å) and two longer (1.98 Å) P–Cl bond length. N3- is bonded in a bent 150 degrees geometry to two P5+ atoms. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom.
DOI: 10.17188/1277022
title: Materials Data on Pr6Fe13Pb by Materials Project

description: Pr6Fe13Pb crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 6-coordinate geometry to four Fe and two equivalent Pb atoms. There are a spread of Pr–Fe bond distances ranging from 3.01–3.37 Å. Both Pr–Pb bond lengths are 3.43 Å. In the second Pr site, Pr is bonded in a 5-coordinate geometry to twelve Fe and one Pb atom. There are a spread of Pr–Fe bond distances ranging from 3.04–3.27 Å. The Pr–Pb bond length is 3.52 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to twelve Fe atoms to form a mixture of face and corner-sharing FeFe12 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.41–2.54 Å. In the second 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 2.49–2.73 Å. In the third Fe site, Fe is bonded to two equivalent Pr and ten Fe atoms to form a mixture of face and corner-sharing FePr2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.52–2.64 Å. In the fourth 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 2.59 Å. Pb is bonded in a distorted q6 geometry to ten Pr atoms.