cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1727983
title: Materials Data on FeSO5 by Materials Project

description: FeSO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with four equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Fe–O bond distances ranging from 1.84–2.08 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 36–48°. There is two shorter (1.47 Å) and two longer (1.50 Å) S–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two equivalent Fe atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one S atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Fe and one S atom.
DOI: 10.17188/1727984
title: Materials Data on Tb3V by Materials Project

description: Tb3V is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded to four equivalent Tb and four equivalent V atoms to form a mixture of distorted edge, face, and corner-sharing TbTb4V4 tetrahedra. All Tb–Tb bond lengths are 3.29 Å. All Tb–V bond lengths are 3.29 Å. In the second Tb site, Tb is bonded in a 8-coordinate geometry to eight equivalent Tb and six equivalent V atoms. All Tb–V bond lengths are 3.80 Å. V is bonded in a distorted body-centered cubic geometry to fourteen Tb atoms.
DOI: 10.17188/1727985
title: Materials Data on Li(CrS2)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: 10.17188/1727986
title: Materials Data on K2LiErCl6 by Materials Project

description: K2LiErCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Cl1- atoms to form KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, faces with four equivalent LiCl6 octahedra, and faces with four equivalent ErCl6 octahedra. All K–Cl bond lengths are 3.66 Å. Li1+ is bonded to six equivalent Cl1- atoms to form LiCl6 octahedra that share corners with six equivalent ErCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–Cl bond lengths are 2.57 Å. Er3+ is bonded to six equivalent Cl1- atoms to form ErCl6 octahedra that share corners with six equivalent LiCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Er–Cl bond lengths are 2.60 Å. Cl1- is bonded in a distorted linear geometry to four equivalent K1+, one Li1+, and one Er3+ atom.
DOI: 10.17188/1727987
title: Materials Data on Na5Co2As(CO4)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: 10.17188/1727988
title: Materials Data on CsMgN 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: 10.17188/1727989
title: Materials Data on CeCo5P3 by Materials Project

description: CeCo5P3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ce3+ is bonded to six P3- atoms to form distorted CeP6 pentagonal pyramids that share corners with twelve CoP4 tetrahedra, edges with ten CoP4 tetrahedra, and faces with two equivalent CeP6 pentagonal pyramids. There are a spread of Ce–P bond distances ranging from 2.85–2.91 Å. There are five inequivalent Co+1.20+ sites. In the first Co+1.20+ site, Co+1.20+ is bonded in a 5-coordinate geometry to five P3- atoms. There are a spread of Co–P bond distances ranging from 2.19–2.58 Å. In the second Co+1.20+ site, Co+1.20+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with two equivalent CeP6 pentagonal pyramids, corners with thirteen CoP4 tetrahedra, edges with three equivalent CeP6 pentagonal pyramids, and edges with three CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.32–2.36 Å. In the third Co+1.20+ site, Co+1.20+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with two equivalent CeP6 pentagonal pyramids, corners with twelve CoP4 tetrahedra, edges with three equivalent CeP6 pentagonal pyramids, and edges with three CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.19–2.34 Å. In the fourth Co+1.20+ site, Co+1.20+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with two equivalent CeP6 pentagonal pyramids, corners with nine CoP4 tetrahedra, edges with three equivalent CeP6 pentagonal pyramids, and edges with four CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.28–2.32 Å. In the fifth Co+1.20+ site, Co+1.20+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with six equivalent CeP6 pentagonal pyramids, corners with eight CoP4 tetrahedra, an edgeedge with one CeP6 pentagonal pyramid, and edges with four CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.15–2.24 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Ce3+ and seven Co+1.20+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Ce3+ and seven Co+1.20+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Ce3+ and seven Co+1.20+ atoms.
DOI: 10.17188/1727990
title: Materials Data on Li4Ni3BiO8 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: 10.17188/1727993
title: Materials Data on K2Zr6BeCl15 by Materials Project

description: K2BeZr6Cl15 crystallizes in the orthorhombic Cccm space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a distorted q6 geometry to ten Cl atoms. There are a spread of K–Cl bond distances ranging from 3.53–3.60 Å. In the second K site, K is bonded to eight Cl atoms to form distorted KCl8 hexagonal bipyramids that share corners with four equivalent ZrBeCl5 octahedra and edges with six ZrBeCl5 octahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of K–Cl bond distances ranging from 3.45–3.54 Å. Be is bonded in an octahedral geometry to six Zr atoms. There are two shorter (2.37 Å) and four longer (2.40 Å) Be–Zr bond lengths. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded to one Be and five Cl atoms to form ZrBeCl5 octahedra that share corners with two equivalent ZrBeCl5 octahedra, an edgeedge with one KCl8 hexagonal bipyramid, and edges with four equivalent ZrBeCl5 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Zr–Cl bond distances ranging from 2.58–2.69 Å. In the second Zr site, Zr is bonded to one Be and five Cl atoms to form ZrBeCl5 octahedra that share a cornercorner with one KCl8 hexagonal bipyramid, corners with two equivalent ZrBeCl5 octahedra, an edgeedge with one KCl8 hexagonal bipyramid, and edges with four ZrBeCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–47°. There are a spread of Zr–Cl bond distances ranging from 2.58–2.65 Å. There are six inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted square co-planar geometry to two equivalent K and two equivalent Zr atoms. In the second Cl site, Cl is bonded in a bent 120 degrees geometry to two equivalent Zr atoms. In the third Cl site, Cl is bonded in a 2-coordinate geometry to one K and two equivalent Zr atoms. In the fourth Cl site, Cl is bonded in a 3-coordinate geometry to one K and two Zr atoms. In the fifth Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to one K and two equivalent Zr atoms. In the sixth Cl site, Cl is bonded in a 4-coordinate geometry to two K and two Zr atoms.
DOI: 10.17188/1727994
title: Materials Data on V(FeN)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: 10.17188/1727995
title: Materials Data on TaOs3 by Materials Project

description: TaOs3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ta5+ is bonded to twelve equivalent Os+1.67- atoms to form TaOs12 cuboctahedra that share corners with twelve equivalent TaOs12 cuboctahedra, edges with twenty-four equivalent OsTa4Os8 cuboctahedra, faces with six equivalent TaOs12 cuboctahedra, and faces with twelve equivalent OsTa4Os8 cuboctahedra. All Ta–Os bond lengths are 2.78 Å. Os+1.67- is bonded to four equivalent Ta5+ and eight equivalent Os+1.67- atoms to form distorted OsTa4Os8 cuboctahedra that share corners with twelve equivalent OsTa4Os8 cuboctahedra, edges with eight equivalent TaOs12 cuboctahedra, edges with sixteen equivalent OsTa4Os8 cuboctahedra, faces with four equivalent TaOs12 cuboctahedra, and faces with fourteen equivalent OsTa4Os8 cuboctahedra. All Os–Os bond lengths are 2.78 Å.
DOI: 10.17188/1727996
title: Materials Data on CeMg2 by Materials Project

description: CeMg2 is Magnesium-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg and four equivalent Ce atoms to form MgCe4Mg8 cuboctahedra that share corners with six equivalent CeCe6Mg6 cuboctahedra, corners with twelve MgCe4Mg8 cuboctahedra, edges with three equivalent CeCe6Mg6 cuboctahedra, edges with fifteen MgCe4Mg8 cuboctahedra, faces with eight equivalent CeCe6Mg6 cuboctahedra, and faces with twelve MgCe4Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.22 Å. There are two shorter (3.35 Å) and two longer (3.40 Å) Mg–Ce bond lengths. In the second Mg site, Mg is bonded to ten Mg and two equivalent Ce atoms to form MgCe2Mg10 cuboctahedra that share corners with six equivalent CeCe6Mg6 cuboctahedra, corners with twelve MgCe4Mg8 cuboctahedra, edges with seven equivalent MgCe4Mg8 cuboctahedra, edges with eleven equivalent CeCe6Mg6 cuboctahedra, faces with four equivalent CeCe6Mg6 cuboctahedra, and faces with sixteen MgCe4Mg8 cuboctahedra. There are two shorter (3.14 Å) and two longer (3.20 Å) Mg–Mg bond lengths. Both Mg–Ce bond lengths are 3.51 Å. Ce is bonded to six Mg and six equivalent Ce atoms to form CeCe6Mg6 cuboctahedra that share corners with six equivalent CeCe6Mg6 cuboctahedra, corners with twelve MgCe4Mg8 cuboctahedra, edges with four equivalent CeCe6Mg6 cuboctahedra, edges with fourteen MgCe4Mg8 cuboctahedra, faces with eight equivalent CeCe6Mg6 cuboctahedra, and faces with twelve MgCe4Mg8 cuboctahedra. There are four shorter (3.11 Å) and two longer (3.14 Å) Ce–Ce bond lengths.
DOI: 10.17188/1727998
title: Materials Data on PrUP2 by Materials Project

description: UPrP2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. U3+ is bonded to six P3- atoms to form UP6 octahedra that share corners with six equivalent UP6 octahedra, edges with four equivalent UP6 octahedra, and edges with eight equivalent PrP6 octahedra. The corner-sharing octahedral tilt angles are 0°. All U–P bond lengths are 2.88 Å. Pr3+ is bonded to six P3- atoms to form PrP6 octahedra that share corners with six equivalent PrP6 octahedra, edges with four equivalent PrP6 octahedra, and edges with eight equivalent UP6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Pr–P bond lengths are 2.88 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded to four equivalent U3+ and two equivalent Pr3+ atoms to form a mixture of edge and corner-sharing PPr2U4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second P3- site, P3- is bonded to two equivalent U3+ and four equivalent Pr3+ atoms to form PPr4U2 octahedra that share corners with six equivalent PPr4U2 octahedra and edges with twelve PPr2U4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1727999
title: Materials Data on K(PIr)2 by Materials Project

description: K(IrP)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K is bonded in a body-centered cubic geometry to eight equivalent P atoms. All K–P bond lengths are 3.44 Å. Ir is bonded to four equivalent P atoms to form a mixture of distorted corner and edge-sharing IrP4 tetrahedra. All Ir–P bond lengths are 2.37 Å. P is bonded in a 8-coordinate geometry to four equivalent K and four equivalent Ir atoms.
DOI: 10.17188/1728000
title: Materials Data on Ba8Si6Sn by Materials Project

description: Ba8Si6Sn crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Ba–Si bond distances ranging from 3.50–3.83 Å. In the second Ba site, Ba is bonded to two equivalent Sn and three Si atoms to form a mixture of distorted edge and corner-sharing BaSi3Sn2 trigonal bipyramids. There are one shorter (3.66 Å) and one longer (3.69 Å) Ba–Sn bond lengths. There are one shorter (3.28 Å) and two longer (3.34 Å) Ba–Si bond lengths. In the third Ba site, Ba is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Ba–Si bond distances ranging from 3.33–3.64 Å. In the fourth Ba site, Ba is bonded in a 5-coordinate geometry to two equivalent Sn and four Si atoms. There are one shorter (3.72 Å) and one longer (3.93 Å) Ba–Sn bond lengths. There are a spread of Ba–Si bond distances ranging from 3.40–3.75 Å. Sn is bonded in a 8-coordinate geometry to eight Ba atoms. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to six Ba and two Si atoms. There are one shorter (2.40 Å) and one longer (2.46 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 10-coordinate geometry to eight Ba and two Si atoms. The Si–Si bond length is 2.43 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to seven Ba and two Si atoms.
DOI: 10.17188/1728001
title: Materials Data on Th4Ru by Materials Project

description: Th4Ru is Iron carbide-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight Th4Ru clusters. Th is bonded in a single-bond geometry to one Ru atom. The Th–Ru bond length is 2.63 Å. Ru is bonded in a tetrahedral geometry to four equivalent Th atoms.
DOI: 10.17188/1728002
title: Materials Data on Fe3(PO8)2 by Materials Project

description: Fe3(PO8)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with two equivalent PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.84–2.53 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four equivalent PO4 tetrahedra and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.90–2.21 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 24–57°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one P atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Fe and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Fe and one O atom. The O–O bond length is 1.40 Å. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Fe and one O atom. The O–O bond length is 1.34 Å. In the sixth O site, O is bonded in a trigonal non-coplanar geometry to one Fe and two O atoms. In the seventh O site, O is bonded in a distorted trigonal planar geometry to two equivalent Fe and one P atom. In the eighth O site, O is bonded in a single-bond geometry to one Fe atom.
DOI: 10.17188/1728003
title: Materials Data on Bi2Te3 by Materials Project

description: Bi2Te3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Bi2Te3 sheet oriented in the (0, 0, 1) direction. Bi3+ is bonded in a rectangular see-saw-like geometry to two equivalent Bi3+ and two Te2- atoms. Both Bi–Bi bond lengths are 2.88 Å. There are one shorter (3.10 Å) and one longer (3.28 Å) Bi–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 2-coordinate geometry to two equivalent Bi3+ and four equivalent Te2- atoms. All Te–Te bond lengths are 3.19 Å. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to one Bi3+ and three Te2- atoms. The Te–Te bond length is 2.81 Å.
DOI: 10.17188/1728004
title: Materials Data on K2TcBr6 by Materials Project

description: K2TcBr6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Br1- atoms to form KBr12 cuboctahedra that share corners with twelve equivalent KBr12 cuboctahedra, faces with six equivalent KBr12 cuboctahedra, and faces with four equivalent TcBr6 octahedra. All K–Br bond lengths are 3.75 Å. Tc4+ is bonded to six equivalent Br1- atoms to form TcBr6 octahedra that share faces with eight equivalent KBr12 cuboctahedra. All Tc–Br bond lengths are 2.53 Å. Br1- is bonded in a distorted single-bond geometry to four equivalent K1+ and one Tc4+ atom.
DOI: 10.17188/1728005
title: Materials Data on Ba2YMn3O7 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: 10.17188/1728006
title: Materials Data on Li24Ti7Cr5O36 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: 10.17188/1728007
title: Materials Data on Nd(MoO2)6 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: 10.17188/1728008
title: Materials Data on Ca3W by Materials Project

description: Ca3W crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ca is bonded in a distorted see-saw-like geometry to four equivalent W atoms. There are two shorter (3.30 Å) and two longer (3.54 Å) Ca–W bond lengths. W is bonded to twelve equivalent Ca atoms to form a mixture of corner and face-sharing WCa12 cuboctahedra.
DOI: 10.17188/1728009
title: Materials Data on Ca2H6Ru by Materials Project

description: Ca2RuH6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca2+ is bonded to twelve equivalent H1- atoms to form CaH12 cuboctahedra that share corners with twelve equivalent CaH12 cuboctahedra, faces with six equivalent CaH12 cuboctahedra, and faces with four equivalent RuH6 octahedra. All Ca–H bond lengths are 2.55 Å. Ru2+ is bonded to six equivalent H1- atoms to form RuH6 octahedra that share faces with eight equivalent CaH12 cuboctahedra. All Ru–H bond lengths are 1.72 Å. H1- is bonded to four equivalent Ca2+ and one Ru2+ atom to form a mixture of edge, corner, and face-sharing HCa4Ru square pyramids.
DOI: 10.17188/1728010
title: Materials Data on LiFe(SiO3)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: 10.17188/1728012
title: Materials Data on MnAsNO5 by Materials Project

description: MnAsO4NO crystallizes in the orthorhombic Pmn2_1 space group. The structure is two-dimensional and consists of two nitroxyl molecules and one MnAsO4 sheet oriented in the (0, 0, 1) direction. In the MnAsO4 sheet, Mn2+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Mn–O bond distances ranging from 1.77–2.02 Å. As5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.75 Å) and two longer (1.85 Å) As–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn2+ and one As5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Mn2+ atom.
DOI: 10.17188/1728013
title: Materials Data on Ag3SI3 by Materials Project

description: (AgI)3S crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one hydrogen sulfide molecule and three silver iodide molecules.
DOI: 10.17188/1728014
title: Materials Data on LaTbC4 by Materials Project

description: TbLaC4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Tb3+ is bonded in a 10-coordinate geometry to ten C+1.50- atoms. There are a spread of Tb–C bond distances ranging from 2.47–2.75 Å. La3+ is bonded in a distorted q4 geometry to ten C+1.50- atoms. There are a spread of La–C bond distances ranging from 2.62–2.84 Å. There are two inequivalent C+1.50- sites. In the first C+1.50- site, C+1.50- is bonded in a 6-coordinate geometry to two equivalent Tb3+, three equivalent La3+, and one C+1.50- atom. The C–C bond length is 1.30 Å. In the second C+1.50- site, C+1.50- is bonded in a 2-coordinate geometry to three equivalent Tb3+, two equivalent La3+, and one C+1.50- atom.