cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1721102
title: Materials Data on MgSi by Materials Project

description: MgSi crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to two equivalent Mg and six Si atoms. Both Mg–Mg bond lengths are 3.32 Å. There are a spread of Mg–Si bond distances ranging from 2.83–3.01 Å. In the second Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.83–3.00 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.13 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and eight Si atoms. Both Mg–Mg bond lengths are 3.26 Å. There are a spread of Mg–Si bond distances ranging from 2.87–3.23 Å. In the fifth Mg site, Mg is bonded to four Si atoms to form distorted MgSi4 tetrahedra that share corners with two equivalent MgSi4 tetrahedra and edges with two equivalent MgMg2Si4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.66–2.78 Å. In the sixth Mg site, Mg is bonded to two equivalent Mg and four Si atoms to form edge-sharing MgMg2Si4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.62–2.71 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 1-coordinate geometry to six Mg and two equivalent Si atoms. Both Si–Si bond lengths are 2.40 Å. In the second Si site, Si is bonded in a 1-coordinate geometry to five Mg and three Si atoms. There are one shorter (2.50 Å) and two longer (2.52 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. The Si–Si bond length is 2.34 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. In the fifth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. The Si–Si bond length is 2.57 Å. In the sixth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms.
DOI: 10.17188/1721103
title: Materials Data on Li3Co8(OF3)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: 10.17188/1721104
title: Materials Data on Li2SeO7 by Materials Project

description: Li2SeO7 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. Li is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 2.05–2.21 Å. Se is bonded in a distorted water-like geometry to four O atoms. There are two shorter (1.67 Å) and two longer (2.38 Å) Se–O bond lengths. There are four inequivalent O sites. In the first O site, O is bonded in an L-shaped geometry to one Li and one Se atom. In the second O site, O is bonded in a 4-coordinate geometry to two equivalent Li, one Se, and one O atom. The O–O bond length is 1.47 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Li and one O atom. The O–O bond length is 1.24 Å. In the fourth O site, O is bonded in a 4-coordinate geometry to two equivalent Li and two equivalent O atoms.
DOI: 10.17188/1721105
title: Materials Data on CoSnF6 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: 10.17188/1721106
title: Materials Data on Rb(IrO2)6 by Materials Project

description: Rb(IrO2)6 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.86 Å) and four longer (3.40 Å) Rb–O bond lengths. There are two inequivalent Ir+3.83+ sites. In the first Ir+3.83+ site, Ir+3.83+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing IrO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Ir–O bond distances ranging from 1.98–2.07 Å. In the second Ir+3.83+ site, Ir+3.83+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing IrO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Ir–O bond distances ranging from 1.98–2.07 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Rb1+ and three Ir+3.83+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Rb1+ and three Ir+3.83+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Ir+3.83+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Ir+3.83+ atoms.
DOI: 10.17188/1721107
title: Materials Data on Zn2IrPt by Materials Project

description: IrPtZn2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two IrPtZn2 ribbons oriented in the (1, 0, 0) direction. Ir is bonded in a linear geometry to two equivalent Zn atoms. Both Ir–Zn bond lengths are 2.43 Å. Pt is bonded in a linear geometry to two equivalent Zn atoms. Both Pt–Zn bond lengths are 2.40 Å. Zn is bonded in a linear geometry to one Ir and one Pt atom.
DOI: 10.17188/1721108
title: Materials Data on LiMnO 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: 10.17188/1721109
title: Materials Data on Zr(Al2Fe)4 by Materials Project

description: Al8Fe4Zr crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Zr is bonded in a 4-coordinate geometry to eight equivalent Fe and twelve Al atoms. All Zr–Fe bond lengths are 3.27 Å. There are four shorter (2.88 Å) and eight longer (3.11 Å) Zr–Al bond lengths. Fe is bonded in a 12-coordinate geometry to two equivalent Zr, two equivalent Fe, and eight Al atoms. Both Fe–Fe bond lengths are 2.49 Å. There are four shorter (2.49 Å) and four longer (2.58 Å) Fe–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 5-coordinate geometry to one Zr, four equivalent Fe, and five Al atoms. There are two shorter (2.69 Å) and three longer (2.79 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Zr, four equivalent Fe, and six Al atoms. Both Al–Al bond lengths are 2.64 Å.
DOI: 10.17188/1721111
title: Materials Data on Co4RuN4 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: 10.17188/1721112
title: Materials Data on KBa3 by Materials Project

description: KBa3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K is bonded in a body-centered cubic geometry to eight equivalent Ba atoms. All K–Ba bond lengths are 4.44 Å. There are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a body-centered cubic geometry to four equivalent K and four equivalent Ba atoms. All Ba–Ba bond lengths are 4.44 Å. In the second Ba site, Ba is bonded in a body-centered cubic geometry to eight equivalent Ba atoms.
DOI: 10.17188/1721113
title: Materials Data on K2Hg3S4 by Materials Project

description: K2Hg3S4 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. K1+ is bonded to six S2- atoms to form distorted KS6 octahedra that share corners with four equivalent HgS4 tetrahedra, edges with six equivalent KS6 octahedra, and an edgeedge with one HgS4 tetrahedra. There are a spread of K–S bond distances ranging from 3.29–3.42 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to four S2- atoms to form HgS4 tetrahedra that share corners with eight equivalent KS6 octahedra and edges with two equivalent KS6 octahedra. The corner-sharing octahedra tilt angles range from 27–87°. There are two shorter (2.62 Å) and two longer (2.64 Å) Hg–S bond lengths. In the second Hg2+ site, Hg2+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Hg–S bond distances ranging from 2.40–3.22 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent K1+ and three Hg2+ atoms. In the second S2- site, S2- is bonded to three equivalent K1+ and three Hg2+ atoms to form a mixture of distorted edge and corner-sharing SK3Hg3 octahedra. The corner-sharing octahedra tilt angles range from 4–69°.
DOI: 10.17188/1721114
title: Materials Data on AlV6Ga by Materials Project

description: V6GaAl crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. there are four inequivalent V sites. In the first V site, V is bonded in a 6-coordinate geometry to ten V, two equivalent Ga, and two equivalent Al atoms. There are a spread of V–V bond distances ranging from 2.37–2.94 Å. Both V–Ga bond lengths are 2.69 Å. Both V–Al bond lengths are 2.68 Å. In the second V site, V is bonded in a 6-coordinate geometry to ten V, two equivalent Ga, and two equivalent Al atoms. All V–V bond lengths are 2.94 Å. Both V–Ga bond lengths are 2.69 Å. Both V–Al bond lengths are 2.68 Å. In the third V site, V is bonded in a 6-coordinate geometry to ten V, two equivalent Ga, and two equivalent Al atoms. Both V–V bond lengths are 2.94 Å. Both V–Ga bond lengths are 2.69 Å. Both V–Al bond lengths are 2.68 Å. In the fourth V site, V is bonded in a 6-coordinate geometry to ten V, two equivalent Ga, and two equivalent Al atoms. Both V–Ga bond lengths are 2.69 Å. Both V–Al bond lengths are 2.68 Å. Ga is bonded to twelve V atoms to form GaV12 cuboctahedra that share edges with six equivalent GaV12 cuboctahedra and faces with eight equivalent AlV12 cuboctahedra. Al is bonded to twelve V atoms to form AlV12 cuboctahedra that share edges with six equivalent AlV12 cuboctahedra and faces with eight equivalent GaV12 cuboctahedra.
DOI: 10.17188/1721116
title: Materials Data on YbAl3Au by Materials Project

description: YbAuAl3 crystallizes in the tetragonal I4mm space group. The structure is two-dimensional and consists of two YbAuAl3 sheets oriented in the (0, 0, 1) direction. Yb is bonded in a 8-coordinate geometry to four equivalent Au and four equivalent Al atoms. All Yb–Au bond lengths are 3.17 Å. All Yb–Al bond lengths are 3.20 Å. Au is bonded in a 9-coordinate geometry to four equivalent Yb and five Al atoms. There are one shorter (2.55 Å) and four longer (2.67 Å) Au–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a distorted water-like geometry to two equivalent Au atoms. In the second Al site, Al is bonded in a distorted single-bond geometry to four equivalent Yb and one Au atom.
DOI: 10.17188/1721117
title: Materials Data on SNO4 by Materials Project

description: N2(SO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonia molecules and two peroxydisulfuric acid molecules.
DOI: 10.17188/1721119
title: Materials Data on Mn2CuNiSb2 by Materials Project

description: Mn2NiCuSb2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 10-coordinate geometry to three equivalent Cu1+ and six Sb3- atoms. All Mn–Cu bond lengths are 2.62 Å. There are three shorter (3.00 Å) and three longer (3.07 Å) Mn–Sb bond lengths. In the second Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to one Cu1+ and six Sb3- atoms. The Mn–Cu bond length is 2.66 Å. There are three shorter (2.94 Å) and three longer (3.00 Å) Mn–Sb bond lengths. Ni1+ is bonded to four Sb3- atoms to form distorted corner-sharing NiSb4 tetrahedra. There are one shorter (2.56 Å) and three longer (2.58 Å) Ni–Sb bond lengths. Cu1+ is bonded in a distorted body-centered cubic geometry to four Mn2+ and four Sb3- atoms. There are three shorter (2.62 Å) and one longer (2.65 Å) Cu–Sb bond lengths. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 10-coordinate geometry to six Mn2+, three equivalent Ni1+, and one Cu1+ atom. In the second Sb3- site, Sb3- is bonded in a 10-coordinate geometry to six Mn2+, one Ni1+, and three equivalent Cu1+ atoms.
DOI: 10.17188/1721120
title: Materials Data on CdIn2Bi by Materials Project

description: CdIn2Bi crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two CdIn2Bi ribbons oriented in the (1, 0, 0) direction. Cd is bonded in a linear geometry to two equivalent In atoms. Both Cd–In bond lengths are 2.94 Å. In is bonded in a linear geometry to one Cd and one Bi atom. The In–Bi bond length is 2.77 Å. Bi is bonded in a linear geometry to two equivalent In atoms.
DOI: 10.17188/1721121
title: Materials Data on TiCrCuS4 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: 10.17188/1721122
title: Materials Data on Tc6BiO18 by Materials Project

description: Tc6BiO18 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Tc+5.50+ sites. In the first Tc+5.50+ site, Tc+5.50+ is bonded to six O2- atoms to form corner-sharing TcO6 octahedra. The corner-sharing octahedra tilt angles range from 35–38°. There are a spread of Tc–O bond distances ranging from 1.87–1.95 Å. In the second Tc+5.50+ site, Tc+5.50+ is bonded to six O2- atoms to form corner-sharing TcO6 octahedra. The corner-sharing octahedra tilt angles range from 35–51°. There are a spread of Tc–O bond distances ranging from 1.85–2.00 Å. In the third Tc+5.50+ site, Tc+5.50+ is bonded to six O2- atoms to form corner-sharing TcO6 octahedra. The corner-sharing octahedra tilt angles range from 30–54°. There are a spread of Tc–O bond distances ranging from 1.86–2.02 Å. In the fourth Tc+5.50+ site, Tc+5.50+ is bonded to six O2- atoms to form corner-sharing TcO6 octahedra. The corner-sharing octahedra tilt angles range from 30–54°. There are a spread of Tc–O bond distances ranging from 1.87–2.05 Å. Bi3+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.42–2.45 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Tc+5.50+ and one Bi3+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Tc+5.50+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Tc+5.50+ and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Tc+5.50+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Tc+5.50+ and one Bi3+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms.
DOI: 10.17188/1721124
title: Materials Data on Tb2Nb3Ge4 by Materials Project

description: Tb2Nb3Ge4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tb is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Tb–Ge bond distances ranging from 2.87–3.11 Å. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded to six Ge atoms to form distorted corner-sharing NbGe6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Nb–Ge bond distances ranging from 2.75–2.89 Å. In the second Nb site, Nb is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Nb–Ge bond distances ranging from 2.65–2.80 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Tb, four Nb, and one Ge atom. The Ge–Ge bond length is 2.64 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Tb, six Nb, and one Ge atom. In the third Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Tb, four Nb, and one Ge atom. The Ge–Ge bond length is 2.75 Å.
DOI: 10.17188/1721126
title: Materials Data on NaN3 by Materials Project

description: NaN3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Na1+ is bonded to six N+0.33- atoms to form edge-sharing NaN6 octahedra. There are a spread of Na–N bond distances ranging from 2.50–2.61 Å. There are three inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. Both N–N bond lengths are 1.19 Å. In the second N+0.33- site, N+0.33- is bonded in a rectangular see-saw-like geometry to three equivalent Na1+ and one N+0.33- atom. In the third N+0.33- site, N+0.33- is bonded in a rectangular see-saw-like geometry to three equivalent Na1+ and one N+0.33- atom.
DOI: 10.17188/1721127
title: Materials Data on H5N2Cl by Materials Project

description: (NH2)2(NH3)2Cl2 crystallizes in the orthorhombic Fdd2 space group. The structure is one-dimensional and consists of sixteen ammonia molecules; sixteen ammonia molecules; and sixteen Cl2 ribbons oriented in the (1, 0, 0) direction. In each Cl2 ribbon, Cl1- is bonded in a distorted linear geometry to two equivalent Cl1- atoms. Both Cl–Cl bond lengths are 2.44 Å.
DOI: 10.17188/1721128
title: Materials Data on BaLaSmMn3O9 by Materials Project

description: BaSmLaMn3O9 crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra and faces with eight MnO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.69–2.93 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra and faces with eight MnO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.66–2.96 Å. Sm3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sm–O bond distances ranging from 2.40–2.82 Å. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.47–2.80 Å. There are three inequivalent Mn+3.33+ sites. In the first Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with two BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 21–24°. There is three shorter (1.99 Å) and three longer (2.00 Å) Mn–O bond length. In the second Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with three equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 9–24°. There are three shorter (1.97 Å) and three longer (2.04 Å) Mn–O bond lengths. In the third Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with three equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–21°. There are three shorter (1.98 Å) and three longer (2.04 Å) Mn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, one Sm3+, one La3+, and two Mn+3.33+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Mn+3.33+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, one Sm3+, one La3+, and two Mn+3.33+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Sm3+, and two equivalent Mn+3.33+ atoms.
DOI: 10.17188/1721129
title: Materials Data on La(Cd10Ni)2 by Materials Project

description: LaNi2Cd20 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. La is bonded in a 4-coordinate geometry to sixteen Cd atoms. There are four shorter (3.43 Å) and twelve longer (3.48 Å) La–Cd bond lengths. Ni is bonded to twelve Cd atoms to form NiCd12 cuboctahedra that share corners with six equivalent NiCd12 cuboctahedra, edges with eighteen equivalent CdLaCd10Ni cuboctahedra, and faces with six equivalent CdLaCd10Ni cuboctahedra. There are six shorter (2.81 Å) and six longer (3.08 Å) Ni–Cd bond lengths. There are three inequivalent Cd sites. In the first Cd site, Cd is bonded in a 2-coordinate geometry to two equivalent Ni and ten Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.98–3.12 Å. In the second Cd site, Cd is bonded to one La, one Ni, and ten Cd atoms to form distorted CdLaCd10Ni cuboctahedra that share corners with fifteen equivalent CdLaCd10Ni cuboctahedra, edges with two equivalent CdLaCd10Ni cuboctahedra, edges with three equivalent NiCd12 cuboctahedra, a faceface with one NiCd12 cuboctahedra, and faces with fifteen equivalent CdLaCd10Ni cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.93–3.37 Å. In the third Cd site, Cd is bonded in a distorted linear geometry to two equivalent La and twelve equivalent Cd atoms.
DOI: 10.17188/1721131
title: Materials Data on UCrFe by Materials Project

description: UCrFe is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. U is bonded in a 4-coordinate geometry to two equivalent U, six equivalent Cr, and six equivalent Fe atoms. Both U–U bond lengths are 2.78 Å. There are four shorter (2.94 Å) and two longer (3.13 Å) U–Cr bond lengths. There are four shorter (2.77 Å) and two longer (3.02 Å) U–Fe bond lengths. Cr is bonded to six equivalent U, two equivalent Cr, and four equivalent Fe atoms to form distorted CrU6Cr2Fe4 cuboctahedra that share corners with eight equivalent FeU6Cr4Fe2 cuboctahedra, corners with ten equivalent CrU6Cr2Fe4 cuboctahedra, edges with six equivalent CrU6Cr2Fe4 cuboctahedra, faces with six equivalent CrU6Cr2Fe4 cuboctahedra, and faces with twelve equivalent FeU6Cr4Fe2 cuboctahedra. Both Cr–Cr bond lengths are 2.22 Å. All Cr–Fe bond lengths are 2.54 Å. Fe is bonded to six equivalent U, four equivalent Cr, and two equivalent Fe atoms to form FeU6Cr4Fe2 cuboctahedra that share corners with eight equivalent CrU6Cr2Fe4 cuboctahedra, corners with ten equivalent FeU6Cr4Fe2 cuboctahedra, edges with six equivalent FeU6Cr4Fe2 cuboctahedra, faces with six equivalent FeU6Cr4Fe2 cuboctahedra, and faces with twelve equivalent CrU6Cr2Fe4 cuboctahedra. Both Fe–Fe bond lengths are 2.59 Å.