cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1653865
title: Materials Data on BaF3 by Materials Project

description: BaF3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba is bonded to twelve F atoms to form a mixture of corner, edge, and face-sharing BaF12 cuboctahedra. There are eight shorter (2.78 Å) and four longer (2.99 Å) Ba–F bond lengths. There are two inequivalent F sites. In the first F site, F is bonded to four equivalent Ba atoms to form a mixture of corner and edge-sharing FBa4 tetrahedra. In the second F site, F is bonded in a square co-planar geometry to four equivalent Ba atoms.
DOI: 10.17188/1653866
title: Materials Data on Ba(MnN)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: 10.17188/1653868
title: Materials Data on Al2O3 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: 10.17188/1653869
title: Materials Data on Li5Co3O8 by Materials Project

description: Li5Co3O8 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CoO6 octahedra, edges with four CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Li–O bond distances ranging from 2.10–2.16 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent CoO6 octahedra, edges with five CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Li–O bond distances ranging from 2.01–2.22 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are four shorter (2.08 Å) and two longer (2.10 Å) Li–O bond lengths. There are two inequivalent Co+3.67+ sites. In the first Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There is four shorter (1.89 Å) and two longer (1.92 Å) Co–O bond length. In the second Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with four CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Co–O bond distances ranging from 1.94–2.05 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two Co+3.67+ atoms to form a mixture of edge and corner-sharing OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the second O2- site, O2- is bonded to four Li1+ and two equivalent Co+3.67+ atoms to form a mixture of edge and corner-sharing OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the third O2- site, O2- is bonded to three Li1+ and three Co+3.67+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°.
DOI: 10.17188/1653870
title: Materials Data on Ti2(Co7B2)3 by Materials Project

description: Ti2(Co7B2)3 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ti is bonded in a distorted tetrahedral geometry to four equivalent Co atoms. All Ti–Co bond lengths are 2.39 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a cuboctahedral geometry to twelve equivalent Co atoms. All Co–Co bond lengths are 2.50 Å. In the second Co site, Co is bonded to one Ti and three equivalent B atoms to form a mixture of edge and corner-sharing CoTiB3 tetrahedra. All Co–B bond lengths are 2.07 Å. In the third Co site, Co is bonded in a distorted bent 150 degrees geometry to one Co and two equivalent B atoms. Both Co–B bond lengths are 2.09 Å. B is bonded in a 8-coordinate geometry to eight Co atoms.
DOI: 10.17188/1653871
title: Materials Data on Na5LiCo2P2(CO7)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: 10.17188/1653872
title: Materials Data on Zr4S3N2 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: 10.17188/1653873
title: Materials Data on Er4SiNi3 by Materials Project

description: Er4Ni3Si crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Er sites. In the first Er site, Er is bonded in a 7-coordinate geometry to six Ni and one Si atom. There are four shorter (2.88 Å) and two longer (2.89 Å) Er–Ni bond lengths. The Er–Si bond length is 3.03 Å. In the second Er site, Er is bonded in a 7-coordinate geometry to five Ni and two equivalent Si atoms. There are four shorter (2.90 Å) and one longer (2.95 Å) Er–Ni bond lengths. Both Er–Si bond lengths are 2.91 Å. In the third Er site, Er is bonded in a 7-coordinate geometry to three Ni and four equivalent Si atoms. There are two shorter (2.91 Å) and one longer (2.96 Å) Er–Ni bond lengths. All Er–Si bond lengths are 2.90 Å. In the fourth Er site, Er is bonded in a 7-coordinate geometry to seven Ni atoms. There are a spread of Er–Ni bond distances ranging from 2.88–2.99 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to seven Er and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.47 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to seven Er and two equivalent Ni atoms. In the third Ni site, Ni is bonded in a 9-coordinate geometry to seven Er and two equivalent Si atoms. Both Ni–Si bond lengths are 2.45 Å. Si is bonded in a 9-coordinate geometry to seven Er and two equivalent Ni atoms.
DOI: 10.17188/1653874
title: Materials Data on Ti6Ga16Pt7 by Materials Project

description: Ti6Pt7Ga16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ti is bonded in a distorted square co-planar geometry to four equivalent Ga atoms. All Ti–Ga bond lengths are 2.71 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 12-coordinate geometry to eight Ga atoms. There are four shorter (2.54 Å) and four longer (2.70 Å) Pt–Ga bond lengths. In the second Pt site, Pt is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Pt–Ga bond lengths are 2.60 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 6-coordinate geometry to three equivalent Ti and three equivalent Pt atoms. In the second Ga site, Ga is bonded to four Pt atoms to form a mixture of distorted edge and corner-sharing GaPt4 tetrahedra.
DOI: 10.17188/1653876
title: Materials Data on Li3RuN2 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: 10.17188/1653877
title: Materials Data on RbReO2 by Materials Project

description: RbReO2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Rb1+ is bonded to six equivalent O2- atoms to form edge-sharing RbO6 octahedra. There are four shorter (2.70 Å) and two longer (3.19 Å) Rb–O bond lengths. Re3+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- atoms. All Re–O bond lengths are 2.03 Å. O2- is bonded in a 5-coordinate geometry to three equivalent Rb1+ and two equivalent Re3+ atoms.
DOI: 10.17188/1653878
title: Materials Data on SrLiLa3FeO8 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: 10.17188/1653880
title: Materials Data on RbMg6AlO8 by Materials Project

description: RbMg6AlO8 is Caswellsilverite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Rb1+ is bonded to six O2- atoms to form RbO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four equivalent RbO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.30 Å) and two longer (2.51 Å) Rb–O bond lengths. There are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with four equivalent AlO6 octahedra, and edges with eight equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.09 Å) and four longer (2.30 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with four equivalent RbO6 octahedra, and edges with eight equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.15 Å) and four longer (2.30 Å) Mg–O bond lengths. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra, edges with two equivalent RbO6 octahedra, edges with two equivalent AlO6 octahedra, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–20°. There are a spread of Mg–O bond distances ranging from 2.10–2.34 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent RbO6 octahedra, corners with four equivalent AlO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.74 Å) and four longer (2.30 Å) Al–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to one Rb1+, four equivalent Mg2+, and one Al3+ atom. In the second O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with eight OMg4Al2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the third O2- site, O2- is bonded to four Mg2+ and two equivalent Al3+ atoms to form OMg4Al2 octahedra that share corners with six OMg4Al2 octahedra and edges with eight OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded to two equivalent Rb1+ and four Mg2+ atoms to form ORb2Mg4 octahedra that share corners with six OMg4Al2 octahedra and edges with eight OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth O2- site, O2- is bonded to two equivalent Rb1+ and four Mg2+ atoms to form ORb2Mg4 octahedra that share corners with six OMg4Al2 octahedra and edges with eight OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. Both O–Mg bond lengths are 2.10 Å.
DOI: 10.17188/1653881
title: Materials Data on Li2VSi2O7 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: 10.17188/1653882
title: Materials Data on Li6Co3Sb(PO4)6 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: 10.17188/1653884
title: Materials Data on NaLaMgWO6 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: 10.17188/1653886
title: Materials Data on RbMg14W by Materials Project

description: RbMg14W crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Rb is bonded to twelve Mg atoms to form RbMg12 cuboctahedra that share corners with six equivalent RbMg12 cuboctahedra, corners with twelve equivalent MgMg10W2 cuboctahedra, faces with two equivalent WMg12 cuboctahedra, and faces with six equivalent MgMg12 cuboctahedra. There are six shorter (3.23 Å) and six longer (3.45 Å) Rb–Mg bond lengths. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Rb and two equivalent Mg atoms. Both Mg–Mg bond lengths are 3.19 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent W atoms to form distorted MgMg10W2 cuboctahedra that share corners with four equivalent RbMg12 cuboctahedra, corners with six equivalent MgMg10W2 cuboctahedra, edges with two equivalent WMg12 cuboctahedra, edges with eight MgMg10W2 cuboctahedra, faces with two equivalent WMg12 cuboctahedra, and faces with six MgMg10W2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.99–3.30 Å. Both Mg–W bond lengths are 3.23 Å. In the third Mg site, Mg is bonded in a distorted single-bond geometry to one Rb, four Mg, and one W atom. Both Mg–Mg bond lengths are 3.25 Å. The Mg–W bond length is 2.97 Å. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, edges with six equivalent MgMg10W2 cuboctahedra, faces with three equivalent RbMg12 cuboctahedra, faces with three equivalent WMg12 cuboctahedra, and faces with five MgMg10W2 cuboctahedra. W is bonded to twelve Mg atoms to form WMg12 cuboctahedra that share corners with six equivalent WMg12 cuboctahedra, edges with six equivalent MgMg10W2 cuboctahedra, faces with two equivalent RbMg12 cuboctahedra, and faces with twelve MgMg10W2 cuboctahedra.
DOI: 10.17188/1653887
title: Materials Data on K2YbTi(PO4)3 by Materials Project

description: K2YbTi(PO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 3.02–3.29 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.80–3.21 Å. Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.26 Å) and three longer (2.29 Å) Yb–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.96 Å) and three longer (1.99 Å) Ti–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent YbO6 octahedra and corners with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–39°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Yb3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to two K1+, one Ti4+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Yb3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ti4+, and one P5+ atom.
DOI: 10.17188/1653888
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: 10.17188/1653890
title: Materials Data on VReMo by Materials Project

description: VMoRe is beta Np-derived structured and crystallizes in the orthorhombic Fmm2 space group. The structure is two-dimensional and consists of two VMoRe sheets oriented in the (0, 1, 0) direction. V is bonded in a 4-coordinate geometry to two equivalent Mo and two equivalent Re atoms. Both V–Mo bond lengths are 2.65 Å. Both V–Re bond lengths are 2.60 Å. Mo is bonded in a 4-coordinate geometry to two equivalent V and two equivalent Re atoms. Both Mo–Re bond lengths are 2.73 Å. Re is bonded in a 4-coordinate geometry to two equivalent V and two equivalent Mo atoms.
DOI: 10.17188/1653891
title: Materials Data on Ru3W3C2 by Materials Project

description: W3Ru3C2 is H-Phase-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent W sites. In the first W site, W is bonded to nine W and three equivalent Ru atoms to form WRu3W9 cuboctahedra that share corners with nine equivalent WRu3W9 cuboctahedra, corners with six equivalent CRu6 octahedra, edges with fifteen WRu3W9 cuboctahedra, faces with twelve WRu3W9 cuboctahedra, and a faceface with one CRu6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are six shorter (2.86 Å) and three longer (2.90 Å) W–W bond lengths. All W–Ru bond lengths are 2.76 Å. In the second W site, W is bonded to twelve W atoms to form WW12 cuboctahedra that share corners with six equivalent WW12 cuboctahedra, edges with eighteen WRu3W9 cuboctahedra, and faces with eighteen WRu3W9 cuboctahedra. All W–W bond lengths are 2.86 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 3-coordinate geometry to three equivalent W and three equivalent C atoms. All Ru–C bond lengths are 2.06 Å. In the second Ru site, Ru is bonded to six equivalent C atoms to form edge-sharing RuC6 octahedra. All Ru–C bond lengths are 2.20 Å. C is bonded to six Ru atoms to form CRu6 octahedra that share corners with six equivalent WRu3W9 cuboctahedra, corners with three equivalent CRu6 octahedra, edges with nine equivalent CRu6 octahedra, and a faceface with one WRu3W9 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1653892
title: Materials Data on Ba3NdIr2O9 by Materials Project

description: Ba3NdIr2O9 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.82–3.33 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.45 Å. Nd3+ is bonded to six O2- atoms to form NdO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are four shorter (2.30 Å) and two longer (2.32 Å) Nd–O bond lengths. Ir+4.50+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent NdO6 octahedra and a faceface with one IrO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Ir–O bond distances ranging from 1.98–2.07 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two equivalent Ir+4.50+ atoms to form distorted corner-sharing OBa4Ir2 octahedra. The corner-sharing octahedral tilt angles are 5°. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Nd3+, and one Ir+4.50+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Ir+4.50+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Nd3+, and one Ir+4.50+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Nd3+, and one Ir+4.50+ atom.
DOI: 10.17188/1653893
title: Materials Data on U2Al3Si by Materials Project

description: U2Al3Si crystallizes in the trigonal R-3m space group. The structure is three-dimensional. U is bonded in a 12-coordinate geometry to four equivalent U, nine equivalent Al, and three equivalent Si atoms. There are three shorter (3.29 Å) and one longer (3.30 Å) U–U bond lengths. There are six shorter (3.15 Å) and three longer (3.16 Å) U–Al bond lengths. All U–Si bond lengths are 3.14 Å. Al is bonded to six equivalent U, four equivalent Al, and two equivalent Si atoms to form AlU6Al4Si2 cuboctahedra that share corners with four equivalent SiU6Al6 cuboctahedra, corners with fourteen equivalent AlU6Al4Si2 cuboctahedra, edges with six equivalent AlU6Al4Si2 cuboctahedra, faces with six equivalent SiU6Al6 cuboctahedra, and faces with twelve equivalent AlU6Al4Si2 cuboctahedra. All Al–Al bond lengths are 2.68 Å. Both Al–Si bond lengths are 2.69 Å. Si is bonded to six equivalent U and six equivalent Al atoms to form SiU6Al6 cuboctahedra that share corners with six equivalent SiU6Al6 cuboctahedra, corners with twelve equivalent AlU6Al4Si2 cuboctahedra, edges with six equivalent SiU6Al6 cuboctahedra, and faces with eighteen equivalent AlU6Al4Si2 cuboctahedra.
DOI: 10.17188/1653894
title: Materials Data on Li2Cr2Si2O7 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