cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1758005
title: Materials Data on ZnCu2SnSe4 by Materials Project

description: Cu2ZnSnSe4 is Stannite-like structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra, corners with four equivalent ZnSe4 tetrahedra, and corners with four equivalent SnSe4 tetrahedra. All Cu–Se bond lengths are 2.44 Å. In the second Cu1+ site, Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra, corners with four equivalent ZnSe4 tetrahedra, and corners with four equivalent SnSe4 tetrahedra. All Cu–Se bond lengths are 2.44 Å. Zn2+ is bonded to four equivalent Se2- atoms to form ZnSe4 tetrahedra that share corners with four equivalent SnSe4 tetrahedra and corners with eight CuSe4 tetrahedra. All Zn–Se bond lengths are 2.49 Å. Sn4+ is bonded to four equivalent Se2- atoms to form SnSe4 tetrahedra that share corners with four equivalent ZnSe4 tetrahedra and corners with eight CuSe4 tetrahedra. All Sn–Se bond lengths are 2.62 Å. Se2- is bonded to two Cu1+, one Zn2+, and one Sn4+ atom to form corner-sharing SeZnCu2Sn tetrahedra.
DOI: 10.17188/1758006
title: Materials Data on LaF by Materials Project

description: LaF is Wurtzite structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. La is bonded to five equivalent F atoms to form a mixture of edge and corner-sharing LaF5 trigonal bipyramids. There are three shorter (2.50 Å) and two longer (2.78 Å) La–F bond lengths. F is bonded to five equivalent La atoms to form a mixture of edge and corner-sharing FLa5 trigonal bipyramids.
DOI: 10.17188/1758007
title: Materials Data on Ta7(B4Ru3)2 by Materials Project

description: Ta7(Ru3B4)2 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are four inequivalent Ta sites. In the first Ta site, Ta is bonded to twelve B atoms to form face-sharing TaB12 cuboctahedra. All Ta–B bond lengths are 2.43 Å. In the second Ta site, Ta is bonded in a 11-coordinate geometry to six Ru and five B atoms. There are four shorter (2.77 Å) and two longer (2.87 Å) Ta–Ru bond lengths. There are four shorter (2.37 Å) and one longer (2.69 Å) Ta–B bond lengths. In the third Ta site, Ta is bonded in a 11-coordinate geometry to six Ru and five B atoms. There are four shorter (2.77 Å) and two longer (2.87 Å) Ta–Ru bond lengths. There are a spread of Ta–B bond distances ranging from 2.37–2.69 Å. In the fourth Ta site, Ta is bonded in a 11-coordinate geometry to six Ru and five B atoms. There are a spread of Ta–Ru bond distances ranging from 2.76–2.87 Å. There are a spread of Ta–B bond distances ranging from 2.37–2.69 Å. There are three inequivalent Ru sites. In the first Ru site, Ru is bonded in a 2-coordinate geometry to six Ta and three B atoms. There are two shorter (2.25 Å) and one longer (2.51 Å) Ru–B bond lengths. In the second Ru site, Ru is bonded in a 2-coordinate geometry to six Ta and three B atoms. There are two shorter (2.24 Å) and one longer (2.52 Å) Ru–B bond lengths. In the third Ru site, Ru is bonded in a 2-coordinate geometry to six Ta and three B atoms. There are two shorter (2.24 Å) and one longer (2.52 Å) Ru–B bond lengths. There are four inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to three Ta and six Ru atoms. In the second B site, B is bonded in a 9-coordinate geometry to six Ta, one Ru, and two B atoms. There is one shorter (1.86 Å) and one longer (1.87 Å) B–B bond length. In the third B site, B is bonded in a 9-coordinate geometry to six Ta, one Ru, and two B atoms. The B–B bond length is 1.85 Å. In the fourth B site, B is bonded in a 9-coordinate geometry to six Ta, one Ru, and two B atoms.
DOI: 10.17188/1758008
title: Materials Data on Pr5(Sn5Rh2)2 by Materials Project

description: Pr5(Rh2Sn5)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a 8-coordinate geometry to four equivalent Rh and twelve Sn atoms. All Pr–Rh bond lengths are 3.54 Å. There are eight shorter (3.30 Å) and four longer (3.58 Å) Pr–Sn bond lengths. In the second Pr site, Pr is bonded to four equivalent Rh and eight Sn atoms to form distorted face-sharing PrSn8Rh4 cuboctahedra. All Pr–Rh bond lengths are 3.35 Å. There are two shorter (3.20 Å) and six longer (3.35 Å) Pr–Sn bond lengths. In the third Pr site, Pr is bonded in a 10-coordinate geometry to four equivalent Rh and ten Sn atoms. All Pr–Rh bond lengths are 3.67 Å. There are a spread of Pr–Sn bond distances ranging from 3.53–3.63 Å. Rh is bonded in a 10-coordinate geometry to five Pr and five Sn atoms. There are a spread of Rh–Sn bond distances ranging from 2.63–2.76 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to six Pr, two equivalent Rh, and one Sn atom. The Sn–Sn bond length is 2.80 Å. In the second Sn site, Sn is bonded in a 2-coordinate geometry to five Pr and two equivalent Rh atoms. In the third Sn site, Sn is bonded in a 2-coordinate geometry to four Pr and two equivalent Rh atoms.
DOI: 10.17188/1758009
title: Materials Data on La2SnHg by Materials Project

description: La2HgSn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two La2HgSn ribbons oriented in the (1, 0, 0) direction. La is bonded in a linear geometry to one Hg and one Sn atom. The La–Hg bond length is 3.09 Å. The La–Sn bond length is 2.96 Å. Hg is bonded in a linear geometry to two equivalent La atoms. Sn is bonded in a linear geometry to two equivalent La atoms.
DOI: 10.17188/1758010
title: Materials Data on Na2AgAsF6 by Materials Project

description: Na2AgAsF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na1+ is bonded to twelve equivalent F1- atoms to form distorted NaF12 cuboctahedra that share corners with twelve equivalent NaF12 cuboctahedra, faces with six equivalent NaF12 cuboctahedra, faces with four equivalent AgF6 octahedra, and faces with four equivalent AsF6 octahedra. All Na–F bond lengths are 3.13 Å. Ag1+ is bonded to six equivalent F1- atoms to form AgF6 octahedra that share corners with six equivalent AsF6 octahedra and faces with eight equivalent NaF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–F bond lengths are 2.37 Å. As3+ is bonded to six equivalent F1- atoms to form AsF6 octahedra that share corners with six equivalent AgF6 octahedra and faces with eight equivalent NaF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All As–F bond lengths are 2.05 Å. F1- is bonded in a linear geometry to four equivalent Na1+, one Ag1+, and one As3+ atom.
DOI: 10.17188/1758011
title: Materials Data on MoP3Pb2O11 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: 10.17188/1758012
title: Materials Data on Co2SbN3 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: 10.17188/1758014
title: Materials Data on Nd2GaNi2 by Materials Project

description: Nd2Ni2Ga crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Nd is bonded in a 10-coordinate geometry to six equivalent Ni and four equivalent Ga atoms. There are two shorter (2.94 Å) and four longer (3.02 Å) Nd–Ni bond lengths. There are two shorter (3.28 Å) and two longer (3.29 Å) Nd–Ga bond lengths. Ni is bonded in a 9-coordinate geometry to six equivalent Nd, one Ni, and two equivalent Ga atoms. The Ni–Ni bond length is 2.47 Å. Both Ni–Ga bond lengths are 2.63 Å. Ga is bonded to eight equivalent Nd and four equivalent Ni atoms to form a mixture of edge and face-sharing GaNd8Ni4 cuboctahedra.
DOI: 10.17188/1758015
title: Materials Data on C(NO)2 by Materials Project

description: N2CO2 crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight ammonia molecules and eight (CO2)N clusters. In each (CO2)N cluster, C4+ is bonded in a 1-coordinate geometry to one N and two O2- atoms. The C–N bond length is 1.36 Å. There is one shorter (1.19 Å) and one longer (1.41 Å) C–O bond length. N is bonded in a 1-coordinate geometry to one C4+ and one O2- atom. The N–O bond length is 1.50 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one C4+ and one N atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ atom.
DOI: 10.17188/1758016
title: Materials Data on PaBe13 by Materials Project

description: Be13Pa crystallizes in the cubic Fm-3c space group. The structure is three-dimensional. there are two inequivalent Be sites. In the first Be site, Be is bonded in a cuboctahedral geometry to twelve equivalent Be atoms. All Be–Be bond lengths are 2.15 Å. In the second Be site, Be is bonded in a 12-coordinate geometry to ten Be and two equivalent Pa atoms. There are a spread of Be–Be bond distances ranging from 2.22–2.36 Å. Both Be–Pa bond lengths are 3.00 Å. Pa is bonded in a 1-coordinate geometry to twenty-four equivalent Be atoms.
DOI: 10.17188/1758018
title: Materials Data on V2NiH6(NO3)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: 10.17188/1758019
title: Materials Data on Sn4Ge(H3C)12 by Materials Project

description: Ge(Sn(CH3)3)4 is Iron carbide-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two germanium element molecules and eight trimethyltin molecules.
DOI: 10.17188/1758020
title: Materials Data on Al2P3O13 by Materials Project

description: Al2P3O13 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Al sites. In the first Al site, Al is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Al–O bond distances ranging from 1.81–2.48 Å. In the second Al site, Al is bonded to five O atoms to form AlO5 trigonal bipyramids that share corners with four PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.78–1.89 Å. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one AlO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and a cornercorner with one AlO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.49–1.73 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with two equivalent AlO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.50–1.70 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Al atom. In the second O site, O is bonded in a distorted single-bond geometry to one P and one O atom. The O–O bond length is 1.34 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Al and one P atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Al and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the seventh O site, O is bonded in an L-shaped geometry to one Al and one P atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Al and one P atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the twelfth O site, O is bonded in an L-shaped geometry to one Al and one P atom. In the thirteenth O site, O is bonded in a water-like geometry to one Al and one O atom.
DOI: 10.17188/1758021
title: Materials Data on Cs(Mg4Al3)4 by Materials Project

description: Cs(Mg4Al3)4 is alpha-derived structured and crystallizes in the cubic I-43m space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to four equivalent Mg and twelve equivalent Al atoms. All Cs–Mg bond lengths are 3.37 Å. All Cs–Al bond lengths are 3.35 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five equivalent Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.03–3.22 Å. There are a spread of Mg–Al bond distances ranging from 2.85–3.17 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to one Cs, three equivalent Mg, and six equivalent Al atoms. All Mg–Al bond lengths are 3.28 Å. Al is bonded in a 11-coordinate geometry to one Cs, seven Mg, and three equivalent Al atoms. There are one shorter (2.84 Å) and two longer (2.87 Å) Al–Al bond lengths.
DOI: 10.17188/1758022
title: Materials Data on Sr3Eu by Materials Project

description: Sr3Eu is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a distorted body-centered cubic geometry to four equivalent Sr and four equivalent Eu atoms. All Sr–Sr bond lengths are 4.04 Å. All Sr–Eu bond lengths are 4.04 Å. In the second Sr site, Sr is bonded in a distorted body-centered cubic geometry to eight equivalent Sr atoms. Eu is bonded in a body-centered cubic geometry to eight equivalent Sr atoms.
DOI: 10.17188/1758023
title: Materials Data on Li3CrPCO7 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: 10.17188/1758024
title: Materials Data on LiV2F7 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: 10.17188/1758025
title: Materials Data on Rb2TlCuBr6 by Materials Project

description: Rb2CuTlBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent Br1- atoms to form RbBr12 cuboctahedra that share corners with twelve equivalent RbBr12 cuboctahedra, faces with six equivalent RbBr12 cuboctahedra, faces with four equivalent CuBr6 octahedra, and faces with four equivalent TlBr6 octahedra. All Rb–Br bond lengths are 3.88 Å. Cu1+ is bonded to six equivalent Br1- atoms to form CuBr6 octahedra that share corners with six equivalent TlBr6 octahedra and faces with eight equivalent RbBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Br bond lengths are 2.60 Å. Tl3+ is bonded to six equivalent Br1- atoms to form TlBr6 octahedra that share corners with six equivalent CuBr6 octahedra and faces with eight equivalent RbBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–Br bond lengths are 2.89 Å. Br1- is bonded in a distorted linear geometry to four equivalent Rb1+, one Cu1+, and one Tl3+ atom.
DOI: 10.17188/1758026
title: Materials Data on LiCo2CuO6 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: 10.17188/1758027
title: Materials Data on GdYScSbO7 by Materials Project

description: YGdScSbO7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Gd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.32–2.59 Å. Y3+ is bonded to eight O2- atoms to form distorted YO8 hexagonal bipyramids that share edges with two equivalent YO8 hexagonal bipyramids, edges with two equivalent ScO6 octahedra, and edges with four equivalent SbO6 octahedra. There are a spread of Y–O bond distances ranging from 2.22–2.61 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with two equivalent ScO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with two equivalent YO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 52–58°. There are two shorter (2.11 Å) and four longer (2.13 Å) Sc–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent ScO6 octahedra, and edges with four equivalent YO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–52°. There are four shorter (1.99 Å) and two longer (2.02 Å) Sb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Gd3+ and two equivalent Y3+ atoms to form OGd2Y2 tetrahedra that share corners with six OGd2Y2 tetrahedra and an edgeedge with one OGd2Sc2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded to two equivalent Gd3+ and two equivalent Sc3+ atoms to form a mixture of distorted edge and corner-sharing OGd2Sc2 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Gd3+, one Y3+, one Sc3+, and one Sb5+ atom.
DOI: 10.17188/1758028
title: Materials Data on KSmO2 by Materials Project

description: KSmO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent O2- atoms to form distorted KO6 octahedra that share corners with six equivalent SmO6 octahedra, edges with six equivalent KO6 octahedra, and edges with six equivalent SmO6 octahedra. The corner-sharing octahedral tilt angles are 13°. All K–O bond lengths are 2.85 Å. Sm3+ is bonded to six equivalent O2- atoms to form SmO6 octahedra that share corners with six equivalent KO6 octahedra, edges with six equivalent KO6 octahedra, and edges with six equivalent SmO6 octahedra. The corner-sharing octahedral tilt angles are 13°. All Sm–O bond lengths are 2.39 Å. O2- is bonded to three equivalent K1+ and three equivalent Sm3+ atoms to form a mixture of distorted edge and corner-sharing OK3Sm3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1758029
title: Materials Data on Li3MnV(PO4)3 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: 10.17188/1758031
title: Materials Data on GaPb3 by Materials Project

description: GaPb3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ga is bonded in a 12-coordinate geometry to twelve Pb atoms. There are four shorter (3.41 Å) and eight longer (3.49 Å) Ga–Pb bond lengths. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 12-coordinate geometry to four equivalent Ga and eight Pb atoms. There are four shorter (3.41 Å) and four longer (3.49 Å) Pb–Pb bond lengths. In the second Pb site, Pb is bonded to four equivalent Ga and eight equivalent Pb atoms to form a mixture of distorted edge, corner, and face-sharing PbGa4Pb8 cuboctahedra.
DOI: 10.17188/1758033
title: Materials Data on Fe3Ni3Ge2 by Materials Project

description: Fe3Ni3Ge2 is Tungsten-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted body-centered cubic geometry to seven Ni and four Ge atoms. There are four shorter (2.47 Å) and three longer (2.86 Å) Fe–Ni bond lengths. All Fe–Ge bond lengths are 2.48 Å. In the second Fe site, Fe is bonded in a distorted body-centered cubic geometry to seven Ni and four Ge atoms. There are a spread of Fe–Ni bond distances ranging from 2.48–2.86 Å. There are one shorter (2.47 Å) and three longer (2.48 Å) Fe–Ge bond lengths. In the third Fe site, Fe is bonded in a body-centered cubic geometry to four Ni and four Ge atoms. There are three shorter (2.48 Å) and one longer (2.51 Å) Fe–Ni bond lengths. There are one shorter (2.47 Å) and three longer (2.49 Å) Fe–Ge bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 8-coordinate geometry to six Fe, four Ni, and four Ge atoms. There are one shorter (2.46 Å) and three longer (2.48 Å) Ni–Ni bond lengths. There are three shorter (2.48 Å) and one longer (2.49 Å) Ni–Ge bond lengths. In the second Ni site, Ni is bonded in a 8-coordinate geometry to seven Fe, one Ni, and six Ge atoms. There are three shorter (2.86 Å) and three longer (2.87 Å) Ni–Ge bond lengths. In the third Ni site, Ni is bonded in a 8-coordinate geometry to five Fe, three equivalent Ni, and six Ge atoms. There are three shorter (2.85 Å) and three longer (2.87 Å) Ni–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a distorted body-centered cubic geometry to five Fe and nine Ni atoms. In the second Ge site, Ge is bonded in a distorted body-centered cubic geometry to seven Fe and seven Ni atoms.
DOI: 10.17188/1758034
title: Materials Data on CeUCN by Materials Project

description: UCeCN is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. U4+ is bonded to four equivalent C4- and two equivalent N3- atoms to form UC4N2 octahedra that share corners with six equivalent UC4N2 octahedra, edges with four equivalent UC4N2 octahedra, and edges with eight equivalent CeC2N4 octahedra. The corner-sharing octahedral tilt angles are 0°. All U–C bond lengths are 2.48 Å. Both U–N bond lengths are 2.52 Å. Ce3+ is bonded to two equivalent C4- and four equivalent N3- atoms to form CeC2N4 octahedra that share corners with six equivalent CeC2N4 octahedra, edges with four equivalent CeC2N4 octahedra, and edges with eight equivalent UC4N2 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Ce–C bond lengths are 2.52 Å. All Ce–N bond lengths are 2.48 Å. C4- is bonded to four equivalent U4+ and two equivalent Ce3+ atoms to form CCe2U4 octahedra that share corners with six equivalent CCe2U4 octahedra, edges with four equivalent CCe2U4 octahedra, and edges with eight equivalent NCe4U2 octahedra. The corner-sharing octahedral tilt angles are 0°. N3- is bonded to two equivalent U4+ and four equivalent Ce3+ atoms to form NCe4U2 octahedra that share corners with six equivalent NCe4U2 octahedra, edges with four equivalent NCe4U2 octahedra, and edges with eight equivalent CCe2U4 octahedra. The corner-sharing octahedral tilt angles are 0°.