cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1746727
title: Materials Data on Fe2O3F 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: 10.17188/1746729
title: Materials Data on LiVF4 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: 10.17188/1746730
title: Materials Data on Sb3O14 by Materials Project

description: (Sb3O11)2(O2)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional and consists of two hydrogen peroxide molecules, two water molecules, and one Sb3O11 framework. In the Sb3O11 framework, there are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six O atoms to form corner-sharing SbO6 octahedra. There are a spread of Sb–O bond distances ranging from 1.93–2.22 Å. In the second Sb site, Sb is bonded to five O atoms to form SbO5 trigonal bipyramids that share corners with three equivalent SbO6 octahedra and an edgeedge with one SbO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 45–64°. There are a spread of Sb–O bond distances ranging from 1.89–2.16 Å. There are six inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two equivalent O atoms. Both O–O bond lengths are 1.40 Å. In the second O site, O is bonded in a distorted bent 120 degrees geometry to two Sb atoms. In the third O site, O is bonded in a single-bond geometry to one Sb atom. In the fourth O site, O is bonded in a water-like geometry to one Sb and one O atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to three Sb atoms. In the sixth O site, O is bonded in a single-bond geometry to one Sb atom.
DOI: 10.17188/1746732
title: Materials Data on CsTaSe3 by Materials Project

description: CsTaSe3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Se2- atoms to form CsSe12 cuboctahedra that share corners with six equivalent CsSe12 cuboctahedra, corners with six equivalent TaSe6 octahedra, faces with eight equivalent CsSe12 cuboctahedra, and faces with six equivalent TaSe6 octahedra. The corner-sharing octahedra tilt angles range from 12–21°. There are a spread of Cs–Se bond distances ranging from 3.89–3.91 Å. Ta5+ is bonded to six equivalent Se2- atoms to form TaSe6 octahedra that share corners with six equivalent CsSe12 cuboctahedra, faces with six equivalent CsSe12 cuboctahedra, and faces with two equivalent TaSe6 octahedra. There are three shorter (2.47 Å) and three longer (2.79 Å) Ta–Se bond lengths. Se2- is bonded in a 6-coordinate geometry to four equivalent Cs1+ and two equivalent Ta5+ atoms.
DOI: 10.17188/1746733
title: Materials Data on CuSnPd2 by Materials Project

description: Pd2CuSn is beta Cu3Ti-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded to four equivalent Pd, four equivalent Cu, and four equivalent Sn atoms to form distorted PdCu4Sn4Pd4 cuboctahedra that share corners with twelve equivalent PdCu4Sn4Pd4 cuboctahedra, edges with eight equivalent PdSn4Pd8 cuboctahedra, edges with eight equivalent CuCu4Sn4Pd4 cuboctahedra, edges with eight equivalent SnCu4Pd8 cuboctahedra, faces with four equivalent CuCu4Sn4Pd4 cuboctahedra, faces with four equivalent SnCu4Pd8 cuboctahedra, and faces with ten PdCu4Sn4Pd4 cuboctahedra. All Pd–Pd bond lengths are 2.94 Å. All Pd–Cu bond lengths are 2.70 Å. All Pd–Sn bond lengths are 2.83 Å. In the second Pd site, Pd is bonded to eight Pd and four equivalent Sn atoms to form distorted PdSn4Pd8 cuboctahedra that share corners with four equivalent PdSn4Pd8 cuboctahedra, corners with eight equivalent CuCu4Sn4Pd4 cuboctahedra, edges with eight equivalent PdCu4Sn4Pd4 cuboctahedra, edges with eight equivalent CuCu4Sn4Pd4 cuboctahedra, edges with eight equivalent SnCu4Pd8 cuboctahedra, faces with two equivalent CuCu4Sn4Pd4 cuboctahedra, faces with four equivalent SnCu4Pd8 cuboctahedra, and faces with twelve PdCu4Sn4Pd4 cuboctahedra. All Pd–Pd bond lengths are 2.82 Å. All Pd–Sn bond lengths are 2.81 Å. Cu is bonded to four equivalent Pd, four equivalent Cu, and four equivalent Sn atoms to form distorted CuCu4Sn4Pd4 cuboctahedra that share corners with four equivalent CuCu4Sn4Pd4 cuboctahedra, corners with eight equivalent PdSn4Pd8 cuboctahedra, edges with eight equivalent SnCu4Pd8 cuboctahedra, edges with sixteen PdCu4Sn4Pd4 cuboctahedra, faces with four equivalent SnCu4Pd8 cuboctahedra, faces with six PdCu4Sn4Pd4 cuboctahedra, and faces with eight equivalent CuCu4Sn4Pd4 cuboctahedra. All Cu–Cu bond lengths are 2.82 Å. All Cu–Sn bond lengths are 2.83 Å. Sn is bonded to eight Pd and four equivalent Cu atoms to form SnCu4Pd8 cuboctahedra that share corners with twelve equivalent SnCu4Pd8 cuboctahedra, edges with eight equivalent CuCu4Sn4Pd4 cuboctahedra, edges with sixteen PdCu4Sn4Pd4 cuboctahedra, faces with four equivalent CuCu4Sn4Pd4 cuboctahedra, faces with six equivalent SnCu4Pd8 cuboctahedra, and faces with eight PdCu4Sn4Pd4 cuboctahedra.
DOI: 10.17188/1746734
title: Materials Data on CaMgVO5 by Materials Project

description: CaMgVO5 is Esseneite-like structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.69 Å. Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four equivalent VO4 tetrahedra and edges with two equivalent MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 1.99–2.15 Å. V is bonded to four O atoms to form VO4 tetrahedra that share corners with four equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 41–58°. There are a spread of V–O bond distances ranging from 1.71–1.77 Å. There are five inequivalent O sites. In the first O site, O is bonded to one Ca, two equivalent Mg, and one V atom to form distorted corner-sharing OCaMg2V trigonal pyramids. In the second O site, O is bonded in a trigonal non-coplanar geometry to one Ca and two equivalent Mg atoms. In the third O site, O is bonded in a 4-coordinate geometry to two equivalent Ca, one Mg, and one V atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two equivalent Ca and one V atom. In the fifth O site, O is bonded in a 4-coordinate geometry to two equivalent Ca, one Mg, and one V atom.
DOI: 10.17188/1746735
title: Materials Data on Mo3C2 by Materials Project

description: Mo3C2 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Mo2C sheet oriented in the (0, 0, 1) direction and one Mo4C3 sheet oriented in the (0, 0, 1) direction. In the Mo2C sheet, Mo+2.67+ is bonded in a distorted T-shaped geometry to three equivalent C4- atoms. All Mo–C bond lengths are 2.14 Å. C4- is bonded to six equivalent Mo+2.67+ atoms to form edge-sharing CMo6 octahedra. In the Mo4C3 sheet, there are two inequivalent Mo+2.67+ sites. In the first Mo+2.67+ site, Mo+2.67+ is bonded in a distorted T-shaped geometry to three equivalent C4- atoms. All Mo–C bond lengths are 2.07 Å. In the second Mo+2.67+ site, Mo+2.67+ is bonded to six C4- atoms to form a mixture of edge and corner-sharing MoC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.18 Å) and three longer (2.23 Å) Mo–C bond lengths. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six equivalent Mo+2.67+ atoms to form a mixture of edge and corner-sharing CMo6 octahedra. The corner-sharing octahedral tilt angles are 2°. In the second C4- site, C4- is bonded to six Mo+2.67+ atoms to form a mixture of edge and corner-sharing CMo6 octahedra. The corner-sharing octahedral tilt angles are 2°.
DOI: 10.17188/1746736
title: Materials Data on CeUN2 by Materials Project

description: UCeN2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. U3+ is bonded to six equivalent N3- atoms to form UN6 octahedra that share corners with six equivalent CeN6 octahedra, edges with six equivalent UN6 octahedra, and edges with six equivalent CeN6 octahedra. The corner-sharing octahedral tilt angles are 7°. All U–N bond lengths are 2.38 Å. Ce3+ is bonded to six equivalent N3- atoms to form CeN6 octahedra that share corners with six equivalent UN6 octahedra, edges with six equivalent UN6 octahedra, and edges with six equivalent CeN6 octahedra. The corner-sharing octahedral tilt angles are 7°. All Ce–N bond lengths are 2.58 Å. N3- is bonded to three equivalent U3+ and three equivalent Ce3+ atoms to form a mixture of corner and edge-sharing NCe3U3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1746737
title: Materials Data on Ca8TiMn7O20 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: 10.17188/1746738
title: Materials Data on LaBeAl3 by Materials Project

description: BeLaAl3 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Be is bonded to four equivalent La and four equivalent Al atoms to form a mixture of distorted edge and corner-sharing BeLa4Al4 tetrahedra. All Be–La bond lengths are 3.44 Å. All Be–Al bond lengths are 2.55 Å. La is bonded in a 8-coordinate geometry to four equivalent Be and twelve Al atoms. There are eight shorter (3.28 Å) and four longer (3.44 Å) La–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 4-coordinate geometry to four equivalent La and four equivalent Al atoms. All Al–Al bond lengths are 2.55 Å. In the second Al site, Al is bonded in a 9-coordinate geometry to two equivalent Be, four equivalent La, and three Al atoms. The Al–Al bond length is 2.59 Å.
DOI: 10.17188/1746739
title: Materials Data on Li2InHg by Materials Project

description: Li2HgIn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Li2HgIn ribbons oriented in the (0, 1, 0) direction. Li is bonded in a linear geometry to one Hg and one In atom. The Li–Hg bond length is 2.84 Å. The Li–In bond length is 2.85 Å. Hg is bonded in a linear geometry to two equivalent Li atoms. In is bonded in a linear geometry to two equivalent Li atoms.
DOI: 10.17188/1746741
title: Materials Data on Ce3Mg by Materials Project

description: MgCe3 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Mg is bonded to six equivalent Mg and six equivalent Ce atoms to form MgCe6Mg6 cuboctahedra that share corners with six equivalent MgCe6Mg6 cuboctahedra, corners with twelve equivalent CeCe12 cuboctahedra, edges with six equivalent MgCe6Mg6 cuboctahedra, edges with twelve equivalent CeCe9Mg3 cuboctahedra, faces with six equivalent MgCe6Mg6 cuboctahedra, and faces with fourteen CeCe12 cuboctahedra. All Mg–Mg bond lengths are 3.19 Å. All Mg–Ce bond lengths are 3.46 Å. There are two inequivalent Ce sites. In the first Ce site, Ce is bonded to twelve Ce atoms to form CeCe12 cuboctahedra that share corners with six equivalent CeCe12 cuboctahedra, corners with twelve equivalent MgCe6Mg6 cuboctahedra, edges with eighteen CeCe12 cuboctahedra, faces with two equivalent MgCe6Mg6 cuboctahedra, and faces with eighteen CeCe12 cuboctahedra. There are six shorter (3.19 Å) and six longer (3.48 Å) Ce–Ce bond lengths. In the second Ce site, Ce is bonded to three equivalent Mg and nine Ce atoms to form CeCe9Mg3 cuboctahedra that share corners with eighteen equivalent CeCe9Mg3 cuboctahedra, edges with six equivalent MgCe6Mg6 cuboctahedra, edges with twelve CeCe12 cuboctahedra, faces with six equivalent MgCe6Mg6 cuboctahedra, and faces with fourteen CeCe12 cuboctahedra. All Ce–Ce bond lengths are 3.19 Å.
DOI: 10.17188/1746742
title: Materials Data on Li2VCrP2(O4F)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: 10.17188/1746743
title: Materials Data on P2WO7 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: 10.17188/1746744
title: Materials Data on Li3Mn2(SiO4)2 by Materials Project

description: Li3Mn2(SiO4)2 is Clathrate-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent MnO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one MnO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.07 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent SiO4 tetrahedra, corners with four equivalent LiO4 tetrahedra, corners with four equivalent MnO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are two shorter (2.07 Å) and two longer (2.08 Å) Li–O bond lengths. Mn+2.50+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.08 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent MnO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There is two shorter (1.64 Å) and two longer (1.66 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent MnO4 tetrahedra and corners with six LiO4 tetrahedra. There is two shorter (1.64 Å) and two longer (1.67 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.50+, and one Si4+ atom. In the second O2- site, O2- is bonded to two Li1+, one Mn+2.50+, and one Si4+ atom to form edge-sharing OLi2MnSi tetrahedra. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn+2.50+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn+2.50+, and one Si4+ atom.
DOI: 10.17188/1746745
title: Materials Data on TlInO2 by Materials Project

description: TlInO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Tl1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Tl–O bond lengths are 2.90 Å. In3+ is bonded to six equivalent O2- atoms to form edge-sharing InO6 octahedra. All In–O bond lengths are 2.25 Å. O2- is bonded to three equivalent Tl1+ and three equivalent In3+ atoms to form a mixture of distorted edge and corner-sharing OTl3In3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1746748
title: Materials Data on NdC3O10 by Materials Project

description: Nd(CO3)2CO2O2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four carbon dioxide molecules; four hydrogen peroxide molecules; and one Nd(CO3)2 sheet oriented in the (0, 0, 1) direction. In the Nd(CO3)2 sheet, Nd is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Nd–O bond distances ranging from 2.27–2.46 Å. There are two inequivalent C sites. In the first C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.25 Å) and one longer (1.41 Å) C–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Nd and one C atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Nd and one C atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Nd and one C atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one Nd and one O atom. The O–O bond length is 1.48 Å. In the fifth O site, O is bonded in a distorted single-bond geometry to one Nd, one C, and one O atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Nd and one C atom.
DOI: 10.17188/1746749
title: Materials Data on Rb2LiYCl6 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: 10.17188/1746750
title: Materials Data on KTeO4 by Materials Project

description: KTeO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K is bonded to six O atoms to form distorted KO6 octahedra that share corners with eight equivalent TeO6 octahedra and edges with two equivalent KO6 octahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of K–O bond distances ranging from 2.68–2.91 Å. Te is bonded to six O atoms to form TeO6 octahedra that share corners with eight equivalent KO6 octahedra and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Te–O bond distances ranging from 1.89–2.03 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one K and two equivalent Te atoms. In the second O site, O is bonded in a 3-coordinate geometry to two equivalent K and one Te atom.
DOI: 10.17188/1746751
title: Materials Data on MgZnPt2 by Materials Project

description: MgZnPt2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two MgZnPt2 ribbons oriented in the (1, 0, 0) direction. Mg2+ is bonded in a linear geometry to two equivalent Pt2- atoms. Both Mg–Pt bond lengths are 2.45 Å. Pt2- is bonded in a linear geometry to one Mg2+ and one Zn2+ atom. The Pt–Zn bond length is 2.40 Å. Zn2+ is bonded in a linear geometry to two equivalent Pt2- atoms.
DOI: 10.17188/1746752
title: Materials Data on Sc2CoPt by Materials Project

description: Sc2CoPt is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded in a body-centered cubic geometry to four equivalent Co and four equivalent Pt atoms. All Sc–Co bond lengths are 2.80 Å. All Sc–Pt bond lengths are 2.80 Å. Co is bonded in a body-centered cubic geometry to eight equivalent Sc atoms. Pt is bonded in a body-centered cubic geometry to eight equivalent Sc atoms.
DOI: 10.17188/1746753
title: Materials Data on Pr2(GeIr)3 by Materials Project

description: Pr2(IrGe)3 crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one Pr2(IrGe)3 ribbon oriented in the (0, 0, 1) direction. Pr is bonded in a linear geometry to one Ir and one Ge atom. The Pr–Ir bond length is 2.32 Å. The Pr–Ge bond length is 2.84 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a linear geometry to one Pr and one Ge atom. The Ir–Ge bond length is 2.31 Å. In the second Ir site, Ir is bonded in a linear geometry to two equivalent Ge atoms. Both Ir–Ge bond lengths are 2.32 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a linear geometry to one Pr and one Ir atom. In the second Ge site, Ge is bonded in a linear geometry to two equivalent Ir atoms.
DOI: 10.17188/1746754
title: Materials Data on Mg3WO4 by Materials Project

description: Mg3WO4 is Caswellsilverite-like structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra, edges with four equivalent WO6 octahedra, and edges with eight equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 2.22 Å. W2+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent WO6 octahedra and edges with twelve equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All W–O bond lengths are 2.22 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Mg2+ and two equivalent W2+ atoms to form OMg4W2 octahedra that share corners with six equivalent OMg4W2 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. All O–Mg bond lengths are 2.22 Å. In the second O2- site, O2- is bonded to six equivalent Mg2+ atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OMg4W2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to four equivalent Mg2+ and two equivalent W2+ atoms to form a mixture of edge and corner-sharing OMg4W2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded to four equivalent Mg2+ and two equivalent W2+ atoms to form a mixture of edge and corner-sharing OMg4W2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1746755
title: Materials Data on Li4Ti3V3(CuO8)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: 10.17188/1746760
title: Materials Data on GdCo2B2C by Materials Project

description: GdCo2B2C crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Gd3+ is bonded in a square co-planar geometry to four equivalent C2- atoms. All Gd–C bond lengths are 2.52 Å. Co+2.50+ is bonded to four equivalent B3- atoms to form CoB4 tetrahedra that share corners with four equivalent CGd4B2 octahedra, corners with four equivalent CoB4 tetrahedra, and edges with four equivalent CoB4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. All Co–B bond lengths are 2.07 Å. B3- is bonded in a distorted single-bond geometry to four equivalent Co+2.50+ and one C2- atom. The B–C bond length is 1.51 Å. C2- is bonded to four equivalent Gd3+ and two equivalent B3- atoms to form distorted CGd4B2 octahedra that share corners with four equivalent CGd4B2 octahedra, corners with eight equivalent CoB4 tetrahedra, and edges with four equivalent CGd4B2 octahedra. The corner-sharing octahedral tilt angles are 0°.