cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1685700
title: Materials Data on U3Zn by Materials Project

description: U3Zn is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded to eight U and four equivalent Zn atoms to form distorted UU8Zn4 cuboctahedra that share corners with twelve equivalent UU8Zn4 cuboctahedra, edges with eight equivalent ZnU12 cuboctahedra, edges with sixteen UU8Zn4 cuboctahedra, faces with four equivalent ZnU12 cuboctahedra, and faces with fourteen UU8Zn4 cuboctahedra. There are four shorter (3.00 Å) and four longer (3.07 Å) U–U bond lengths. All U–Zn bond lengths are 3.00 Å. In the second U site, U is bonded to eight equivalent U and four equivalent Zn atoms to form UU8Zn4 cuboctahedra that share corners with four equivalent UU8Zn4 cuboctahedra, corners with eight equivalent ZnU12 cuboctahedra, edges with twenty-four UU8Zn4 cuboctahedra, faces with six equivalent ZnU12 cuboctahedra, and faces with twelve UU8Zn4 cuboctahedra. All U–Zn bond lengths are 3.07 Å. Zn is bonded to twelve U atoms to form ZnU12 cuboctahedra that share corners with four equivalent ZnU12 cuboctahedra, corners with eight equivalent UU8Zn4 cuboctahedra, edges with eight equivalent ZnU12 cuboctahedra, edges with sixteen equivalent UU8Zn4 cuboctahedra, faces with four equivalent ZnU12 cuboctahedra, and faces with fourteen UU8Zn4 cuboctahedra.
DOI: 10.17188/1685701
title: Materials Data on Ho2FeGe4 by Materials Project

description: Ho2FeGe4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Ho–Ge bond distances ranging from 2.98–3.13 Å. In the second Ho site, Ho is bonded in a 4-coordinate geometry to four equivalent Fe and ten Ge atoms. All Ho–Fe bond lengths are 3.27 Å. There are a spread of Ho–Ge bond distances ranging from 3.06–3.31 Å. Fe is bonded in a 5-coordinate geometry to four equivalent Ho and five Ge atoms. There are three shorter (2.29 Å) and two longer (2.33 Å) Fe–Ge bond lengths. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to six Ho, one Fe, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.68 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to six Ho and two equivalent Ge atoms. In the third Ge site, Ge is bonded in a 2-coordinate geometry to four Ho, two equivalent Fe, and four equivalent Ge atoms. All Ge–Ge bond lengths are 2.94 Å. In the fourth Ge site, Ge is bonded in a 2-coordinate geometry to four Ho, two equivalent Fe, and four equivalent Ge atoms.
DOI: 10.17188/1685702
title: Materials Data on Ba2FeF6 by Materials Project

description: Ba2FeF6 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Ba–F bond distances ranging from 2.65–3.26 Å. Fe2+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.98 Å) and four longer (2.12 Å) Fe–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to four equivalent Ba2+ and one Fe2+ atom. In the second F1- site, F1- is bonded to four equivalent Ba2+ atoms to form a mixture of edge and corner-sharing FBa4 tetrahedra. In the third F1- site, F1- is bonded in a linear geometry to four equivalent Ba2+ and two equivalent Fe2+ atoms.
DOI: 10.17188/1685705
title: Materials Data on AlFeO3 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: 10.17188/1685706
title: Materials Data on NiH12(BrO7)2 by Materials Project

description: Ni(HO)12(BrO)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two hypobromous acid molecules and one Ni(HO)12 cluster. In the Ni(HO)12 cluster, Ni is bonded in a 6-coordinate geometry to six O atoms. There is four shorter (1.83 Å) and two longer (1.84 Å) Ni–O bond length. There are six inequivalent H sites. In the first H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. In the second H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. In the third H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are six inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Ni and one H atom. In the second O site, O is bonded in a water-like geometry to one Ni and one H atom. In the third O site, O is bonded in a water-like geometry to one Ni and one H atom. In the fourth O site, O is bonded in a water-like geometry to two H atoms. In the fifth O site, O is bonded in a water-like geometry to two H atoms. In the sixth O site, O is bonded in a water-like geometry to two H atoms.
DOI: 10.17188/1685707
title: Materials Data on Mg(IO3)2 by Materials Project

description: Mg(IO3)2 crystallizes in the trigonal P3 space group. The structure is two-dimensional and consists of one Mg(IO3)2 sheet oriented in the (0, 0, 1) direction. Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.09 Å) and three longer (2.15 Å) Mg–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one I5+ atom. The O–I bond length is 1.83 Å. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 6-coordinate geometry to three equivalent O2- atoms. In the second I5+ site, I5+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms.
DOI: 10.17188/1685708
title: Materials Data on RbCe3 by Materials Project

description: RbCe3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Rb is bonded to twelve Ce atoms to form RbCe12 cuboctahedra that share corners with four equivalent RbCe12 cuboctahedra, corners with eight equivalent CeRb4Ce8 cuboctahedra, edges with eight equivalent RbCe12 cuboctahedra, edges with sixteen equivalent CeRb4Ce8 cuboctahedra, faces with four equivalent RbCe12 cuboctahedra, and faces with fourteen CeRb4Ce8 cuboctahedra. There are four shorter (3.69 Å) and eight longer (3.70 Å) Rb–Ce bond lengths. There are two inequivalent Ce sites. In the first Ce site, Ce is bonded to four equivalent Rb and eight Ce atoms to form CeRb4Ce8 cuboctahedra that share corners with twelve equivalent CeRb4Ce8 cuboctahedra, edges with eight equivalent RbCe12 cuboctahedra, edges with sixteen CeRb4Ce8 cuboctahedra, faces with four equivalent RbCe12 cuboctahedra, and faces with fourteen CeRb4Ce8 cuboctahedra. There are four shorter (3.69 Å) and four longer (3.70 Å) Ce–Ce bond lengths. In the second Ce site, Ce is bonded to four equivalent Rb and eight equivalent Ce atoms to form CeRb4Ce8 cuboctahedra that share corners with four equivalent CeRb4Ce8 cuboctahedra, corners with eight equivalent RbCe12 cuboctahedra, edges with twenty-four CeRb4Ce8 cuboctahedra, faces with six equivalent RbCe12 cuboctahedra, and faces with twelve CeRb4Ce8 cuboctahedra.
DOI: 10.17188/1685709
title: Materials Data on IrC4 by Materials Project

description: IrC4 is Hausmannite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ir4+ is bonded to six C1- atoms to form distorted IrC6 octahedra that share corners with four equivalent IrC6 octahedra and corners with fourteen CIr2C2 tetrahedra. The corner-sharing octahedral tilt angles are 75°. There are a spread of Ir–C bond distances ranging from 2.08–2.46 Å. There are two inequivalent C1- sites. In the first C1- site, C1- is bonded to two equivalent Ir4+ and two equivalent C1- atoms to form CIr2C2 tetrahedra that share corners with two equivalent IrC6 octahedra and corners with fourteen CIr2C2 tetrahedra. The corner-sharing octahedra tilt angles range from 79–83°. There is one shorter (1.47 Å) and one longer (1.48 Å) C–C bond length. In the second C1- site, C1- is bonded to one Ir4+ and three C1- atoms to form CIrC3 tetrahedra that share corners with five equivalent IrC6 octahedra and corners with nine CIr2C2 tetrahedra. The corner-sharing octahedra tilt angles range from 59–77°. The C–C bond length is 1.46 Å.
DOI: 10.17188/1685710
title: Materials Data on CuAsPbO5 by Materials Project

description: CuPbAsO5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Cu1+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent AsO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.83–2.57 Å. Pb4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.47–2.92 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 31–59°. There are a spread of As–O bond distances ranging from 1.70–1.77 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cu1+ and one Pb4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu1+, two equivalent Pb4+, and one As5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu1+, two equivalent Pb4+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cu1+, one Pb4+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb4+ and one As5+ atom.
DOI: 10.17188/1685711
title: Materials Data on Cs2InAgF6 by Materials Project

description: Cs2AgInF6 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 F1- atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent AgF6 octahedra, and faces with four equivalent InF6 octahedra. All Cs–F bond lengths are 3.28 Å. Ag1+ is bonded to six equivalent F1- atoms to form AgF6 octahedra that share corners with six equivalent InF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–F bond lengths are 2.50 Å. In3+ is bonded to six equivalent F1- atoms to form InF6 octahedra that share corners with six equivalent AgF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–F bond lengths are 2.12 Å. F1- is bonded in a 2-coordinate geometry to four equivalent Cs1+, one Ag1+, and one In3+ atom.
DOI: 10.17188/1685712
title: Materials Data on CaAcMg2 by Materials Project

description: CaMg2Ac is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. All Ca–Mg bond lengths are 3.51 Å. Mg is bonded in a body-centered cubic geometry to four equivalent Ca and four equivalent Ac atoms. All Mg–Ac bond lengths are 3.51 Å. Ac is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.
DOI: 10.17188/1685713
title: Materials Data on Li9Mn14O32 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: 10.17188/1685714
title: Materials Data on H16AuC12S2N3O4 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: 10.17188/1685715
title: Materials Data on LiNd(SO4)2 by Materials Project

description: LiNd(SO4)2 crystallizes in the tetragonal P-4n2 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Li–O bond lengths are 1.90 Å. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.47 Å) and four longer (2.53 Å) Nd–O bond lengths. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.48 Å) and two longer (1.52 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Nd3+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Nd3+ and one S6+ atom.
DOI: 10.17188/1685716
title: Materials Data on Ce2FeRu3 by Materials Project

description: Ce2Ru3Fe crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to four equivalent Ce, nine equivalent Ru, and three equivalent Fe atoms. There are one shorter (3.05 Å) and three longer (3.30 Å) Ce–Ce bond lengths. There are three shorter (2.91 Å) and six longer (3.14 Å) Ce–Ru bond lengths. All Ce–Fe bond lengths are 3.20 Å. Ru is bonded to six equivalent Ce, four equivalent Ru, and two equivalent Fe atoms to form distorted RuCe6Fe2Ru4 cuboctahedra that share corners with four equivalent FeCe6Ru6 cuboctahedra, corners with fourteen equivalent RuCe6Fe2Ru4 cuboctahedra, edges with six equivalent RuCe6Fe2Ru4 cuboctahedra, faces with six equivalent FeCe6Ru6 cuboctahedra, and faces with twelve equivalent RuCe6Fe2Ru4 cuboctahedra. All Ru–Ru bond lengths are 2.74 Å. Both Ru–Fe bond lengths are 2.54 Å. Fe is bonded to six equivalent Ce and six equivalent Ru atoms to form distorted FeCe6Ru6 cuboctahedra that share corners with six equivalent FeCe6Ru6 cuboctahedra, corners with twelve equivalent RuCe6Fe2Ru4 cuboctahedra, edges with six equivalent FeCe6Ru6 cuboctahedra, and faces with eighteen equivalent RuCe6Fe2Ru4 cuboctahedra.
DOI: 10.17188/1685717
title: Materials Data on Li3NbF6 by Materials Project

description: Li3NbF6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a linear geometry to two equivalent F1- atoms. Both Li–F bond lengths are 1.75 Å. In the second Li1+ site, Li1+ is bonded in a linear geometry to two equivalent F1- atoms. Both Li–F bond lengths are 1.73 Å. In the third Li1+ site, Li1+ is bonded in a linear geometry to two equivalent F1- atoms. Both Li–F bond lengths are 1.74 Å. Nb3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Nb–F bond distances ranging from 2.11–2.13 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Nb3+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Nb3+ atom. In the third F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Nb3+ atom.
DOI: 10.17188/1685718
title: Materials Data on Pr(Mo3S4)2 by Materials Project

description: PrMo6S8 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Pr3+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are two shorter (2.83 Å) and six longer (3.06 Å) Pr–S bond lengths. Mo+2.17+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.60 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Pr3+ and three equivalent Mo+2.17+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one Pr3+ and four equivalent Mo+2.17+ atoms.
DOI: 10.17188/1685719
title: Materials Data on Li5V3P8O29 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: 10.17188/1685720
title: Materials Data on Na4TeSe by Materials Project

description: Na4TeSe is Fluorite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Na1+ is bonded to two equivalent Te2- and two equivalent Se2- atoms to form a mixture of edge and corner-sharing NaTe2Se2 tetrahedra. Both Na–Te bond lengths are 3.12 Å. Both Na–Se bond lengths are 3.02 Å. Te2- is bonded in a body-centered cubic geometry to eight equivalent Na1+ atoms. Se2- is bonded in a body-centered cubic geometry to eight equivalent Na1+ atoms.
DOI: 10.17188/1685721
title: Materials Data on Co2OF3 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: 10.17030/uclan.data.00000283
title: Experimental Measurement of the Time-Based Development of Oil Film Thickness, Lubricating Film Extent and Lubricant Transport in Crosshead Engines
DOI: 10.17188/1685722
title: Materials Data on CaSi2WO6 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: 10.17188/1685723
title: Materials Data on TiCdCu2 by Materials Project

description: TiCu2Cd crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two TiCu2Cd ribbons oriented in the (0, 1, 0) direction. Ti is bonded in a linear geometry to two equivalent Cu atoms. Both Ti–Cu bond lengths are 2.46 Å. Cu is bonded in a linear geometry to one Ti and one Cd atom. The Cu–Cd bond length is 2.71 Å. Cd is bonded in a linear geometry to two equivalent Cu atoms.
DOI: 10.17188/1685724
title: Materials Data on Li3Co2(CO3)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: 10.17188/1685725
title: Materials Data on Ru3Pb3N5 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: 10.17188/1685726
title: Materials Data on Y2Mn(GeO3)4 by Materials Project

description: Y2Mn(GeO3)4 crystallizes in the orthorhombic Cmme space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with eight equivalent GeO4 tetrahedra. There are four shorter (2.22 Å) and two longer (2.46 Å) Y–O bond lengths. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.37 Å) and four longer (2.40 Å) Y–O bond lengths. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with eight equivalent GeO4 tetrahedra. There are four shorter (2.16 Å) and two longer (2.50 Å) Mn–O bond lengths. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent YO6 octahedra, corners with two equivalent MnO6 octahedra, and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–70°. There are a spread of Ge–O bond distances ranging from 1.74–1.85 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mn2+ and two equivalent Ge4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Y3+ and two equivalent Ge4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+, one Mn2+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Ge4+ atom.
DOI: 10.17188/1685727
title: Materials Data on LiMn2(PO4)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: 10.17188/1685728
title: Materials Data on Pr8C8Cl5 by Materials Project

description: Pr8C8Cl5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to five C+2.38- and three Cl1- atoms to form a mixture of distorted face and corner-sharing PrC5Cl3 hexagonal bipyramids. There are a spread of Pr–C bond distances ranging from 2.42–2.80 Å. There are a spread of Pr–Cl bond distances ranging from 2.93–3.24 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to five C+2.38- and three Cl1- atoms. There are a spread of Pr–C bond distances ranging from 2.40–3.01 Å. There are a spread of Pr–Cl bond distances ranging from 3.04–3.24 Å. In the third Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to six C+2.38- and three Cl1- atoms. There are a spread of Pr–C bond distances ranging from 2.60–2.82 Å. There are a spread of Pr–Cl bond distances ranging from 2.98–3.34 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to four C+2.38- and two Cl1- atoms. There are a spread of Pr–C bond distances ranging from 2.42–2.69 Å. There are one shorter (3.06 Å) and one longer (3.24 Å) Pr–Cl bond lengths. There are four inequivalent C+2.38- sites. In the first C+2.38- site, C+2.38- is bonded in a 6-coordinate geometry to five Pr3+ and one C+2.38- atom. The C–C bond length is 1.34 Å. In the second C+2.38- site, C+2.38- is bonded to five Pr3+ and one C+2.38- atom to form distorted corner-sharing CPr5C octahedra. The corner-sharing octahedral tilt angles are 66°. The C–C bond length is 1.35 Å. In the third C+2.38- site, C+2.38- is bonded in a 6-coordinate geometry to five Pr3+ and one C+2.38- atom. In the fourth C+2.38- site, C+2.38- is bonded in a 6-coordinate geometry to five Pr3+ and one C+2.38- atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to four Pr3+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Pr3+ atoms. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Pr3+ atoms.