cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1733633
title: Materials Data on Li2Ni2SbO6 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: 10.17188/1733634
title: Materials Data on Gd2AlFe3 by Materials Project

description: Gd2Fe3Al is Cubic Laves-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Gd is bonded in a 12-coordinate geometry to four equivalent Gd, nine equivalent Fe, and three equivalent Al atoms. There are one shorter (3.13 Å) and three longer (3.24 Å) Gd–Gd bond lengths. There are six shorter (3.06 Å) and three longer (3.09 Å) Gd–Fe bond lengths. All Gd–Al bond lengths are 3.09 Å. Fe is bonded to six equivalent Gd, four equivalent Fe, and two equivalent Al atoms to form FeGd6Al2Fe4 cuboctahedra that share corners with four equivalent AlGd6Fe6 cuboctahedra, corners with fourteen equivalent FeGd6Al2Fe4 cuboctahedra, edges with six equivalent FeGd6Al2Fe4 cuboctahedra, faces with six equivalent AlGd6Fe6 cuboctahedra, and faces with twelve equivalent FeGd6Al2Fe4 cuboctahedra. All Fe–Fe bond lengths are 2.63 Å. Both Fe–Al bond lengths are 2.61 Å. Al is bonded to six equivalent Gd and six equivalent Fe atoms to form AlGd6Fe6 cuboctahedra that share corners with six equivalent AlGd6Fe6 cuboctahedra, corners with twelve equivalent FeGd6Al2Fe4 cuboctahedra, edges with six equivalent AlGd6Fe6 cuboctahedra, and faces with eighteen equivalent FeGd6Al2Fe4 cuboctahedra.
DOI: 10.17188/1733635
title: Materials Data on Mg2Sn by Materials Project

description: Mg2Sn crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two Mg2Sn sheets oriented in the (0, 1, 0) direction. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to four equivalent Sn atoms. All Mg–Sn bond lengths are 3.21 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Sn atoms. Both Mg–Sn bond lengths are 3.15 Å. Sn is bonded in a 6-coordinate geometry to six Mg atoms.
DOI: 10.17188/1733636
title: Materials Data on LiCo(CO3)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: 10.17188/1733637
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: 10.17188/1733638
title: Materials Data on EuCrO4 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: 10.17188/1733639
title: Materials Data on MnFePd6 by Materials Project

description: MnFePd6 is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mn is bonded to twelve Pd atoms to form MnPd12 cuboctahedra that share corners with four equivalent MnPd12 cuboctahedra, corners with eight equivalent FePd12 cuboctahedra, edges with twenty-four PdFe4Pd8 cuboctahedra, faces with two equivalent FePd12 cuboctahedra, faces with four equivalent MnPd12 cuboctahedra, and faces with twelve PdMn4Pd8 cuboctahedra. There are four shorter (2.77 Å) and eight longer (2.79 Å) Mn–Pd bond lengths. Fe is bonded to twelve Pd atoms to form FePd12 cuboctahedra that share corners with four equivalent FePd12 cuboctahedra, corners with eight equivalent MnPd12 cuboctahedra, edges with twenty-four PdMn4Pd8 cuboctahedra, faces with two equivalent MnPd12 cuboctahedra, faces with four equivalent FePd12 cuboctahedra, and faces with twelve PdFe4Pd8 cuboctahedra. There are eight shorter (2.76 Å) and four longer (2.77 Å) Fe–Pd bond lengths. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded to four equivalent Fe and eight equivalent Pd atoms to form PdFe4Pd8 cuboctahedra that share corners with twelve PdFe4Pd8 cuboctahedra, edges with eight equivalent MnPd12 cuboctahedra, edges with sixteen equivalent PdMn2Fe2Pd8 cuboctahedra, faces with four equivalent FePd12 cuboctahedra, and faces with fourteen PdFe4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.76 Å. In the second Pd site, Pd is bonded to four equivalent Mn and eight equivalent Pd atoms to form distorted PdMn4Pd8 cuboctahedra that share corners with twelve PdFe4Pd8 cuboctahedra, edges with eight equivalent FePd12 cuboctahedra, edges with sixteen equivalent PdMn2Fe2Pd8 cuboctahedra, faces with four equivalent MnPd12 cuboctahedra, and faces with fourteen PdFe4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.79 Å. In the third Pd site, Pd is bonded to two equivalent Mn, two equivalent Fe, and eight Pd atoms to form distorted PdMn2Fe2Pd8 cuboctahedra that share corners with twelve equivalent PdMn2Fe2Pd8 cuboctahedra, edges with four equivalent MnPd12 cuboctahedra, edges with four equivalent FePd12 cuboctahedra, edges with sixteen PdFe4Pd8 cuboctahedra, faces with two equivalent MnPd12 cuboctahedra, faces with two equivalent FePd12 cuboctahedra, and faces with fourteen PdFe4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.77 Å.
DOI: 10.17188/1733640
title: Materials Data on PrTiGe3 by Materials Project

description: PrTiGe3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to twelve equivalent Ge atoms. There are six shorter (3.17 Å) and six longer (3.32 Å) Pr–Ge bond lengths. Ti is bonded to six equivalent Ge atoms to form face-sharing TiGe6 octahedra. All Ti–Ge bond lengths are 2.61 Å. Ge is bonded in a 8-coordinate geometry to four equivalent Pr, two equivalent Ti, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.58 Å.
DOI: 10.17188/1733641
title: Materials Data on Rb2ReF6 by Materials Project

description: Rb2ReF6 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent F1- atoms to form distorted RbF12 cuboctahedra that share corners with six equivalent RbF12 cuboctahedra, corners with three equivalent ReF6 octahedra, faces with eight equivalent RbF12 cuboctahedra, and faces with three equivalent ReF6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Rb–F bond distances ranging from 3.02–3.15 Å. Re4+ is bonded to six equivalent F1- atoms to form ReF6 octahedra that share corners with six equivalent RbF12 cuboctahedra and faces with six equivalent RbF12 cuboctahedra. All Re–F bond lengths are 1.99 Å. F1- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one Re4+ atom.
DOI: 10.17188/1733642
title: Materials Data on LiV2OF5 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: 10.17188/1733643
title: Materials Data on SrFeO2F by Materials Project

description: SrFeO2F crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to four O2- and two equivalent F1- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.69 Å. Both Sr–F bond lengths are 2.62 Å. Fe3+ is bonded to four O2- and two equivalent F1- atoms to form corner-sharing FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 8–23°. There are two shorter (2.01 Å) and two longer (2.02 Å) Fe–O bond lengths. Both Fe–F bond lengths are 2.07 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two equivalent Fe3+ atoms. F1- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Fe3+ atoms.
DOI: 10.17188/1733645
title: Materials Data on NaLi2RuF6 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: 10.17188/1733647
title: Materials Data on CeAl3Cu by Materials Project

description: CeCuAl3 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to four equivalent Cu and twelve Al atoms. All Ce–Cu bond lengths are 3.41 Å. There are eight shorter (3.24 Å) and four longer (3.41 Å) Ce–Al bond lengths. Cu is bonded to four equivalent Ce and eight Al atoms to form distorted CuCe4Al8 tetrahedra that share corners with four equivalent AlCe4Al4Cu4 cuboctahedra, corners with twelve equivalent CuCe4Al8 tetrahedra, edges with two equivalent AlCe4Al4Cu4 cuboctahedra, faces with four equivalent AlCe4Al4Cu4 cuboctahedra, and faces with four equivalent CuCe4Al8 tetrahedra. There are four shorter (2.54 Å) and four longer (2.99 Å) Cu–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to four equivalent Ce, two equivalent Cu, and three Al atoms. There are one shorter (2.52 Å) and two longer (2.54 Å) Al–Al bond lengths. In the second Al site, Al is bonded to four equivalent Ce, four equivalent Cu, and four equivalent Al atoms to form AlCe4Al4Cu4 cuboctahedra that share corners with twelve equivalent AlCe4Al4Cu4 cuboctahedra, corners with four equivalent CuCe4Al8 tetrahedra, edges with two equivalent CuCe4Al8 tetrahedra, faces with four equivalent AlCe4Al4Cu4 cuboctahedra, and faces with four equivalent CuCe4Al8 tetrahedra.
DOI: 10.17188/1733649
title: Materials Data on Hf4(Ru4C)3 by Materials Project

description: Hf4(Ru4C)3 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded to twelve Ru atoms to form HfRu12 cuboctahedra that share corners with twelve HfRu12 cuboctahedra, faces with six HfRu12 cuboctahedra, and faces with four equivalent CRu6 octahedra. There are a spread of Hf–Ru bond distances ranging from 2.78–2.93 Å. In the second Hf site, Hf is bonded to twelve Ru atoms to form HfRu12 cuboctahedra that share corners with twelve HfRu12 cuboctahedra, faces with six HfRu12 cuboctahedra, and faces with eight CRu6 octahedra. There are a spread of Hf–Ru bond distances ranging from 2.84–2.89 Å. There are five inequivalent Ru sites. In the first Ru site, Ru is bonded in a distorted single-bond geometry to four equivalent Hf and one C atom. The Ru–C bond length is 1.97 Å. In the second Ru site, Ru is bonded to four equivalent Hf and two C atoms to form a mixture of distorted edge, face, and corner-sharing RuHf4C2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. There are one shorter (2.03 Å) and one longer (2.14 Å) Ru–C bond lengths. In the third Ru site, Ru is bonded in a distorted square co-planar geometry to four equivalent Hf atoms. In the fourth Ru site, Ru is bonded in a 6-coordinate geometry to four Hf and two equivalent C atoms. Both Ru–C bond lengths are 2.05 Å. In the fifth Ru site, Ru is bonded to four equivalent Hf and two equivalent C atoms to form a mixture of distorted edge, face, and corner-sharing RuHf4C2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Ru–C bond lengths are 2.04 Å. There are two inequivalent C sites. In the first C site, C is bonded to six Ru atoms to form CRu6 octahedra that share corners with five CRu6 octahedra and faces with eight HfRu12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the second C site, C is bonded to six Ru atoms to form CRu6 octahedra that share corners with six CRu6 octahedra and faces with eight equivalent HfRu12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1733650
title: Materials Data on NaSiO3 by Materials Project

description: NaSiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Na is bonded to twelve equivalent O atoms to form NaO12 cuboctahedra that share corners with twelve equivalent NaO12 cuboctahedra, faces with six equivalent NaO12 cuboctahedra, and faces with eight equivalent SiO6 octahedra. All Na–O bond lengths are 2.52 Å. Si is bonded to six equivalent O atoms to form SiO6 octahedra that share corners with six equivalent SiO6 octahedra and faces with eight equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Si–O bond lengths are 1.78 Å. O is bonded to four equivalent Na and two equivalent Si atoms to form a mixture of distorted edge, face, and corner-sharing ONa4Si2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1733651
title: Materials Data on Co3N by Materials Project

description: Co3N is Upper Bainite structured and crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. Co1+ is bonded in a bent 120 degrees geometry to two equivalent N3- atoms. Both Co–N bond lengths are 1.88 Å. N3- is bonded to six equivalent Co1+ atoms to form corner-sharing NCo6 octahedra. The corner-sharing octahedral tilt angles are 50°.
DOI: 10.17188/1733653
title: Materials Data on K4WS3O14 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: 10.17188/1733654
title: Materials Data on NaPOF6 by Materials Project

description: NaPOF6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Na is bonded to two equivalent O and four equivalent F atoms to form NaO2F4 octahedra that share corners with two equivalent NaO2F4 octahedra and corners with four equivalent PF6 octahedra. The corner-sharing octahedra tilt angles range from 37–63°. Both Na–O bond lengths are 2.58 Å. All Na–F bond lengths are 2.29 Å. P is bonded to six F atoms to form PF6 octahedra that share corners with four equivalent NaO2F4 octahedra. The corner-sharing octahedral tilt angles are 37°. There is two shorter (1.62 Å) and four longer (1.65 Å) P–F bond length. O is bonded in a bent 120 degrees geometry to two equivalent Na atoms. There are two inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one P atom. In the second F site, F is bonded in a bent 150 degrees geometry to one Na and one P atom.
DOI: 10.17188/1733655
title: Materials Data on K3Bi2I9 by Materials Project

description: K3Bi2I9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to four I1- atoms. There are a spread of K–I bond distances ranging from 3.54–4.00 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of K–I bond distances ranging from 3.59–4.08 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of K–I bond distances ranging from 3.59–4.08 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six I1- atoms to form face-sharing BiI6 octahedra. There are a spread of Bi–I bond distances ranging from 2.95–3.32 Å. In the second Bi3+ site, Bi3+ is bonded to six I1- atoms to form face-sharing BiI6 octahedra. There are a spread of Bi–I bond distances ranging from 2.95–3.32 Å. There are nine inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent K1+ and one Bi3+ atom. In the second I1- site, I1- is bonded in a distorted rectangular see-saw-like geometry to two K1+ and two Bi3+ atoms. In the third I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent K1+ and one Bi3+ atom. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent K1+ and one Bi3+ atom. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent K1+ and one Bi3+ atom. In the sixth I1- site, I1- is bonded in a 3-coordinate geometry to two K1+ and one Bi3+ atom. In the seventh I1- site, I1- is bonded in a distorted rectangular see-saw-like geometry to two K1+ and two Bi3+ atoms. In the eighth I1- site, I1- is bonded in a 2-coordinate geometry to two Bi3+ atoms. In the ninth I1- site, I1- is bonded in a 3-coordinate geometry to two K1+ and one Bi3+ atom.
DOI: 10.17188/1733656
title: Materials Data on Ba6Na2Nb2V2O17 by Materials Project

description: Na2Ba6Nb2V2O17 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with three equivalent NbO6 octahedra, corners with three equivalent VO4 tetrahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 7°. There are three shorter (2.28 Å) and three longer (2.42 Å) Na–O bond lengths. There are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are three shorter (2.82 Å) and six longer (3.02 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.86 Å. In the third Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.62–3.05 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, faces with two equivalent NaO6 octahedra, and faces with six equivalent NbO6 octahedra. There are six shorter (3.01 Å) and six longer (3.05 Å) Ba–O bond lengths. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent NaO6 octahedra, faces with three equivalent BaO12 cuboctahedra, and a faceface with one NbO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are three shorter (1.91 Å) and three longer (2.17 Å) Nb–O bond lengths. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 20°. There is one shorter (1.72 Å) and three longer (1.75 Å) V–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two equivalent Nb5+ atoms to form a mixture of distorted face and corner-sharing OBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 6–60°. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, three Ba2+, and one V5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Ba2+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, four Ba2+, and one Nb5+ atom.
DOI: 10.17188/1733657
title: Materials Data on Li6PBrO5 by Materials Project

description: Li6PO5Br crystallizes in the cubic F-43m space group. The structure is three-dimensional. Li1+ is bonded in a trigonal planar geometry to three O2- and two equivalent Br1- atoms. There is one shorter (1.95 Å) and two longer (2.00 Å) Li–O bond length. Both Li–Br bond lengths are 2.97 Å. P5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All P–O bond lengths are 1.56 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and one P5+ atom to form OLi3P tetrahedra that share corners with three equivalent OLi6 octahedra, corners with six equivalent OLi3P tetrahedra, and edges with three equivalent BrLi12 cuboctahedra. The corner-sharing octahedral tilt angles are 58°. In the second O2- site, O2- is bonded to six equivalent Li1+ atoms to form OLi6 octahedra that share corners with twelve equivalent OLi3P tetrahedra and faces with four equivalent BrLi12 cuboctahedra. Br1- is bonded to twelve equivalent Li1+ atoms to form BrLi12 cuboctahedra that share corners with twelve equivalent BrLi12 cuboctahedra, edges with twelve equivalent OLi3P tetrahedra, and faces with four equivalent OLi6 octahedra.
DOI: 10.17188/1733658
title: Materials Data on Sm2MgSe4 by Materials Project

description: MgSm2Se4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent Se2- atoms to form MgSe4 tetrahedra that share corners with twelve equivalent SmSe6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Mg–Se bond lengths are 2.64 Å. Sm3+ is bonded to six equivalent Se2- atoms to form SmSe6 octahedra that share corners with six equivalent MgSe4 tetrahedra and edges with six equivalent SmSe6 octahedra. All Sm–Se bond lengths are 2.93 Å. Se2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three equivalent Sm3+ atoms.