cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1654742
title: Materials Data on La2RuAu by Materials Project

description: La2RuAu is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. La is bonded in a body-centered cubic geometry to four equivalent Ru and four equivalent Au atoms. All La–Ru bond lengths are 3.18 Å. All La–Au bond lengths are 3.18 Å. Ru is bonded in a body-centered cubic geometry to eight equivalent La atoms. Au is bonded in a body-centered cubic geometry to eight equivalent La atoms.
DOI: 10.17188/1654743
title: Materials Data on Tm3Si3Ni by Materials Project

description: Tm3NiSi3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Tm–Si bond distances ranging from 2.87–3.22 Å. In the second Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Tm–Si bond distances ranging from 2.89–3.03 Å. In the third Tm3+ site, Tm3+ is bonded to six Si4- atoms to form distorted TmSi6 pentagonal pyramids that share corners with four equivalent TmSi6 pentagonal pyramids, corners with two equivalent NiSi4 trigonal pyramids, edges with two equivalent TmSi6 pentagonal pyramids, and edges with two equivalent NiSi4 trigonal pyramids. There are a spread of Tm–Si bond distances ranging from 2.86–3.02 Å. Ni3+ is bonded to four Si4- atoms to form NiSi4 trigonal pyramids that share corners with two equivalent TmSi6 pentagonal pyramids, corners with two equivalent NiSi4 trigonal pyramids, edges with two equivalent TmSi6 pentagonal pyramids, and edges with two equivalent NiSi4 trigonal pyramids. There are a spread of Ni–Si bond distances ranging from 2.38–2.49 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Tm3+, one Ni3+, and one Si4- atom. The Si–Si bond length is 2.48 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Tm3+ and two Si4- atoms. The Si–Si bond length is 2.49 Å. In the third Si4- site, Si4- is bonded in a 10-coordinate geometry to six Tm3+, three equivalent Ni3+, and one Si4- atom. The Si–Si bond length is 2.61 Å.
DOI: 10.17188/1654744
title: Materials Data on LiAu by Materials Project

description: LiAu is alpha-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded in a distorted hexagonal planar geometry to six equivalent Au1- atoms. All Li–Au bond lengths are 2.73 Å. Au1- is bonded in a 6-coordinate geometry to six equivalent Li1+ atoms.
DOI: 10.17188/1654745
title: Materials Data on CuO2 by Materials Project

description: CuO2 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two CuO2 sheets oriented in the (0, 1, 0) direction. Cu is bonded to six O atoms to form a mixture of edge and corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 24°. There are a spread of Cu–O bond distances ranging from 1.86–2.22 Å. There are two inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two equivalent Cu atoms. In the second O site, O is bonded to four equivalent Cu atoms to form a mixture of distorted edge and corner-sharing OCu4 trigonal pyramids.
DOI: 10.17188/1654746
title: Materials Data on TaNbV by Materials Project

description: NbTaV is beta Np-derived structured and crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. Ta is bonded in a 8-coordinate geometry to two equivalent Nb and two equivalent V atoms. Both Ta–Nb bond lengths are 2.91 Å. Both Ta–V bond lengths are 2.66 Å. Nb is bonded in a 8-coordinate geometry to two equivalent Ta, four equivalent Nb, and two equivalent V atoms. All Nb–Nb bond lengths are 2.84 Å. Both Nb–V bond lengths are 2.66 Å. V is bonded in a 4-coordinate geometry to two equivalent Ta and two equivalent Nb atoms.
DOI: 10.17188/1654747
title: Materials Data on CeAlRu by Materials Project

description: CeRuAl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 12-coordinate geometry to three equivalent Ce, five Ru, and four equivalent Al atoms. There are two shorter (3.39 Å) and one longer (3.40 Å) Ce–Ce bond lengths. There are a spread of Ce–Ru bond distances ranging from 2.89–3.33 Å. All Ce–Al bond lengths are 3.30 Å. In the second Ce site, Ce is bonded in a 7-coordinate geometry to four Ce, seven Ru, and five Al atoms. The Ce–Ce bond length is 2.81 Å. There are a spread of Ce–Ru bond distances ranging from 3.08–3.18 Å. There are a spread of Ce–Al bond distances ranging from 3.18–3.36 Å. There are three inequivalent Ru sites. In the first Ru site, Ru is bonded to six Ce and six Al atoms to form a mixture of distorted edge and corner-sharing RuCe6Al6 cuboctahedra. There are a spread of Ru–Al bond distances ranging from 2.68–2.87 Å. In the second Ru site, Ru is bonded in a 12-coordinate geometry to six Ce, four Ru, and two equivalent Al atoms. There are a spread of Ru–Ru bond distances ranging from 2.79–2.84 Å. Both Ru–Al bond lengths are 2.58 Å. In the third Ru site, Ru is bonded in a 12-coordinate geometry to six Ce, four equivalent Ru, and two equivalent Al atoms. Both Ru–Al bond lengths are 2.58 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to three equivalent Ce, four Ru, and two equivalent Al atoms. Both Al–Al bond lengths are 2.72 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to six Ce, two equivalent Ru, and four Al atoms. There are one shorter (2.80 Å) and one longer (2.87 Å) Al–Al bond lengths.
DOI: 10.17188/1654748
title: Materials Data on NO2 by Materials Project

description: NO2 is beta Polonium structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two ~{n}-(hydroxyamino)peroxyhydroxylamine molecules. N is bonded in a water-like geometry to two O atoms. There is one shorter (1.16 Å) and one longer (1.66 Å) N–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one N and one O atom. The O–O bond length is 1.39 Å. In the second O site, O is bonded in a single-bond geometry to one N atom.
DOI: 10.17188/1654749
title: Materials Data on LiFeSiO4 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: 10.17188/1654750
title: Materials Data on LiIn2Ag by Materials Project

description: LiAgIn2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiAgIn2 ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to two equivalent In atoms. Both Li–In bond lengths are 2.87 Å. Ag is bonded in a linear geometry to two equivalent In atoms. Both Ag–In bond lengths are 2.74 Å. In is bonded in a linear geometry to one Li and one Ag atom.
DOI: 10.17188/1654751
title: Materials Data on Ta2CrNO5 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: 10.17188/1654754
title: Materials Data on MgV3O8 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: 10.17188/1654755
title: Materials Data on Yb3Nb by Materials Project

description: Yb3Nb is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Yb is bonded to eight equivalent Yb and four equivalent Nb atoms to form distorted YbYb8Nb4 cuboctahedra that share corners with four equivalent NbYb12 cuboctahedra, corners with fourteen equivalent YbYb8Nb4 cuboctahedra, edges with six equivalent NbYb12 cuboctahedra, edges with twelve equivalent YbYb8Nb4 cuboctahedra, faces with four equivalent NbYb12 cuboctahedra, and faces with sixteen equivalent YbYb8Nb4 cuboctahedra. There are a spread of Yb–Yb bond distances ranging from 3.36–3.71 Å. There are two shorter (3.43 Å) and two longer (3.54 Å) Yb–Nb bond lengths. Nb is bonded to twelve equivalent Yb atoms to form NbYb12 cuboctahedra that share corners with six equivalent NbYb12 cuboctahedra, corners with twelve equivalent YbYb8Nb4 cuboctahedra, edges with eighteen equivalent YbYb8Nb4 cuboctahedra, faces with eight equivalent NbYb12 cuboctahedra, and faces with twelve equivalent YbYb8Nb4 cuboctahedra.
DOI: 10.17188/1654757
title: Materials Data on MoIr by Materials Project

description: IrMo is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Mo is bonded to six equivalent Mo and six equivalent Ir atoms to form MoMo6Ir6 cuboctahedra that share corners with eighteen equivalent MoMo6Ir6 cuboctahedra, edges with six equivalent MoMo6Ir6 cuboctahedra, edges with twelve equivalent IrMo6Ir6 cuboctahedra, faces with eight equivalent MoMo6Ir6 cuboctahedra, and faces with twelve equivalent IrMo6Ir6 cuboctahedra. All Mo–Mo bond lengths are 2.79 Å. All Mo–Ir bond lengths are 2.76 Å. Ir is bonded to six equivalent Mo and six equivalent Ir atoms to form IrMo6Ir6 cuboctahedra that share corners with eighteen equivalent IrMo6Ir6 cuboctahedra, edges with six equivalent IrMo6Ir6 cuboctahedra, edges with twelve equivalent MoMo6Ir6 cuboctahedra, faces with eight equivalent IrMo6Ir6 cuboctahedra, and faces with twelve equivalent MoMo6Ir6 cuboctahedra. All Ir–Ir bond lengths are 2.79 Å.
DOI: 10.17188/1654759
title: Materials Data on TaFeGe by Materials Project

description: TaFeGe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ta is bonded in a 5-coordinate geometry to six equivalent Fe and five equivalent Ge atoms. There are a spread of Ta–Fe bond distances ranging from 2.78–2.98 Å. There are a spread of Ta–Ge bond distances ranging from 2.68–2.71 Å. Fe is bonded in a 4-coordinate geometry to six equivalent Ta and four equivalent Ge atoms. There are a spread of Fe–Ge bond distances ranging from 2.36–2.41 Å. Ge is bonded in a 9-coordinate geometry to five equivalent Ta and four equivalent Fe atoms.
DOI: 10.17188/1654760
title: Materials Data on MnOF 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: 10.17188/1654761
title: Materials Data on CdCoAsHO5 by Materials Project

description: CoCdAsHO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent AsO4 tetrahedra and edges with two equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.01–2.17 Å. Cd2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cd–O bond distances ranging from 2.18–2.72 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There is three shorter (1.73 Å) and one longer (1.75 Å) As–O bond length. H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.73 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Co2+, one Cd2+, and one H1+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Co2+, two equivalent Cd2+, and one As5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Cd2+, one As5+, and one H1+ atom. In the fourth O2- site, O2- is bonded to two equivalent Co2+, one Cd2+, and one As5+ atom to form distorted corner-sharing OCdCo2As trigonal pyramids.
DOI: 10.17188/1654762
title: Materials Data on K2NbAgS2 by Materials Project

description: K2NbAgS2 crystallizes in the orthorhombic Fddd space group. The structure is two-dimensional and consists of four K2NbAgS2 sheets oriented in the (0, 0, 1) direction. K is bonded in a 1-coordinate geometry to three equivalent S atoms. There are a spread of K–S bond distances ranging from 3.07–3.73 Å. Nb is bonded in a 2-coordinate geometry to four equivalent S atoms. There are two shorter (2.46 Å) and two longer (2.91 Å) Nb–S bond lengths. Ag is bonded in a distorted linear geometry to two equivalent S atoms. Both Ag–S bond lengths are 2.34 Å. S is bonded in a 6-coordinate geometry to three equivalent K, two equivalent Nb, and one Ag atom.
DOI: 10.17188/1654764
title: Materials Data on UAsP by Materials Project

description: PUAs is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. U6+ is bonded in a 9-coordinate geometry to four equivalent As3- and five equivalent P3- atoms. All U–As bond lengths are 3.04 Å. All U–P bond lengths are 2.77 Å. As3- is bonded to four equivalent U6+ and four equivalent As3- atoms to form distorted AsU4As4 hexagonal bipyramids that share corners with four equivalent AsU4As4 hexagonal bipyramids, corners with twelve equivalent PU5 square pyramids, edges with four equivalent AsU4As4 hexagonal bipyramids, edges with four equivalent PU5 square pyramids, and faces with four equivalent AsU4As4 hexagonal bipyramids. All As–As bond lengths are 2.73 Å. P3- is bonded to five equivalent U6+ atoms to form PU5 square pyramids that share corners with twelve equivalent AsU4As4 hexagonal bipyramids, corners with four equivalent PU5 square pyramids, edges with four equivalent AsU4As4 hexagonal bipyramids, and edges with eight equivalent PU5 square pyramids.
DOI: 10.17188/1654765
title: Materials Data on Ba2HI2 by Materials Project

description: Ba2HI2 is alpha Niobium phosphide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Ba2HI2 cluster. Ba is bonded in a linear geometry to one H and one I atom. The Ba–H bond length is 2.48 Å. The Ba–I bond length is 3.13 Å. H is bonded in a linear geometry to two equivalent Ba atoms. I is bonded in a single-bond geometry to one Ba atom.
DOI: 10.17188/1654766
title: Materials Data on Tm3Ni11Ge4 by Materials Project

description: Tm3Ni11Ge4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tm is bonded in a 1-coordinate geometry to ten Ni and five Ge atoms. There are a spread of Tm–Ni bond distances ranging from 2.89–3.00 Å. There are one shorter (2.80 Å) and four longer (3.07 Å) Tm–Ge bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Tm, six Ni, and three Ge atoms. There are a spread of Ni–Ni bond distances ranging from 2.57–2.77 Å. There are two shorter (2.59 Å) and one longer (2.60 Å) Ni–Ge bond lengths. In the second Ni site, Ni is bonded in a 12-coordinate geometry to two equivalent Tm, eight Ni, and two equivalent Ge atoms. There are two shorter (2.52 Å) and two longer (2.57 Å) Ni–Ni bond lengths. Both Ni–Ge bond lengths are 2.33 Å. In the third Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Tm, six Ni, and three equivalent Ge atoms. All Ni–Ge bond lengths are 2.39 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a distorted q6 geometry to three equivalent Tm and six equivalent Ni atoms. In the second Ge site, Ge is bonded to four equivalent Tm and eight Ni atoms to form a mixture of distorted face and corner-sharing GeTm4Ni8 cuboctahedra.
DOI: 10.17188/1654767
title: Materials Data on MnNb8(FeO8)3 by Materials Project

description: Nb8Mn(FeO8)3 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are four inequivalent Nb+4.62+ sites. In the first Nb+4.62+ site, Nb+4.62+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.83–2.35 Å. In the second Nb+4.62+ site, Nb+4.62+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.84–2.35 Å. In the third Nb+4.62+ site, Nb+4.62+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.84–2.36 Å. In the fourth Nb+4.62+ site, Nb+4.62+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.83–2.35 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with two equivalent FeO6 octahedra. There are four shorter (2.17 Å) and two longer (2.23 Å) Mn–O bond lengths. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.12–2.18 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share edges with two equivalent MnO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.14–2.19 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. There are four shorter (2.15 Å) and two longer (2.19 Å) Fe–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Nb+4.62+, one Mn2+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Nb+4.62+ and two Fe3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to two Nb+4.62+ and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Nb+4.62+ and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two Nb+4.62+ and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two Nb+4.62+ and one Mn2+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.62+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.62+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.62+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.62+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Nb+4.62+, one Mn2+, and one Fe3+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Nb+4.62+ and two Fe3+ atoms.
DOI: 10.17188/1654768
title: Materials Data on Cu2(ReSe2)3 by Materials Project

description: Cu2(ReSe2)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Re+3.33+ sites. In the first Re+3.33+ site, Re+3.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.52–2.67 Å. In the second Re+3.33+ site, Re+3.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.52–2.65 Å. In the third Re+3.33+ site, Re+3.33+ is bonded to five Se2- atoms to form edge-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.53–2.58 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a linear geometry to two equivalent Se2- atoms. Both Cu–Se bond lengths are 2.31 Å. In the second Cu1+ site, Cu1+ is bonded in a 2-coordinate geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.32–3.09 Å. In the third Cu1+ site, Cu1+ is bonded in a 2-coordinate geometry to four Se2- atoms. There are two shorter (2.49 Å) and two longer (3.12 Å) Cu–Se bond lengths. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three Re+3.33+ atoms. In the second Se2- site, Se2- is bonded to two Re+3.33+ and two Cu1+ atoms to form corner-sharing SeCu2Re2 tetrahedra. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to three Re+3.33+ and one Cu1+ atom. In the fourth Se2- site, Se2- is bonded in a 6-coordinate geometry to three Re+3.33+ atoms. In the fifth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Re+3.33+ and one Cu1+ atom. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Re+3.33+ and two Cu1+ atoms.
DOI: 10.17188/1654769
title: Materials Data on PmNd by Materials Project

description: PmNd is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Pm is bonded to six equivalent Pm and six equivalent Nd atoms to form PmPm6Nd6 cuboctahedra that share corners with eighteen equivalent PmPm6Nd6 cuboctahedra, edges with six equivalent PmPm6Nd6 cuboctahedra, edges with twelve equivalent NdPm6Nd6 cuboctahedra, faces with eight equivalent PmPm6Nd6 cuboctahedra, and faces with twelve equivalent NdPm6Nd6 cuboctahedra. All Pm–Pm bond lengths are 3.67 Å. All Pm–Nd bond lengths are 3.69 Å. Nd is bonded to six equivalent Pm and six equivalent Nd atoms to form NdPm6Nd6 cuboctahedra that share corners with eighteen equivalent NdPm6Nd6 cuboctahedra, edges with six equivalent NdPm6Nd6 cuboctahedra, edges with twelve equivalent PmPm6Nd6 cuboctahedra, faces with eight equivalent NdPm6Nd6 cuboctahedra, and faces with twelve equivalent PmPm6Nd6 cuboctahedra. All Nd–Nd bond lengths are 3.67 Å.
DOI: 10.17188/1654770
title: Materials Data on UFeSe3 by Materials Project

description: UFeSe3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. U3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.86–3.14 Å. Fe3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing FeSe6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are two shorter (2.50 Å) and four longer (2.63 Å) Fe–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent U3+ and two equivalent Fe3+ atoms. In the second Se2- site, Se2- is bonded to two equivalent U3+ and two equivalent Fe3+ atoms to form distorted corner-sharing SeU2Fe2 tetrahedra.