cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1742475
title: Materials Data on Y2AlCo3 by Materials Project

description: Y2Co3Al crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Y is bonded in a 9-coordinate geometry to four equivalent Y, nine equivalent Co, and three equivalent Al atoms. There are one shorter (3.02 Å) and three longer (3.22 Å) Y–Y bond lengths. There are three shorter (2.86 Å) and six longer (3.08 Å) Y–Co bond lengths. All Y–Al bond lengths are 3.13 Å. Co is bonded to six equivalent Y, four equivalent Co, and two equivalent Al atoms to form distorted CoY6Al2Co4 cuboctahedra that share corners with four equivalent AlY6Co6 cuboctahedra, corners with fourteen equivalent CoY6Al2Co4 cuboctahedra, edges with six equivalent CoY6Al2Co4 cuboctahedra, faces with six equivalent AlY6Co6 cuboctahedra, and faces with twelve equivalent CoY6Al2Co4 cuboctahedra. All Co–Co bond lengths are 2.68 Å. Both Co–Al bond lengths are 2.49 Å. Al is bonded to six equivalent Y and six equivalent Co atoms to form distorted AlY6Co6 cuboctahedra that share corners with six equivalent AlY6Co6 cuboctahedra, corners with twelve equivalent CoY6Al2Co4 cuboctahedra, edges with six equivalent AlY6Co6 cuboctahedra, and faces with eighteen equivalent CoY6Al2Co4 cuboctahedra.
DOI: 10.17188/1742477
title: Materials Data on Ag3Pd13Pb6 by Materials Project

description: Pd13Ag3Pb6 crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. there are eight inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to five Pd, two Ag, and four Pb atoms. There are a spread of Pd–Pd bond distances ranging from 2.96–3.14 Å. Both Pd–Ag bond lengths are 2.84 Å. There are a spread of Pd–Pb bond distances ranging from 2.78–2.92 Å. In the second Pd site, Pd is bonded in a 4-coordinate geometry to six Pd, two Ag, and five Pb atoms. There are a spread of Pd–Pd bond distances ranging from 2.88–3.11 Å. There are one shorter (2.84 Å) and one longer (3.31 Å) Pd–Ag bond lengths. There are a spread of Pd–Pb bond distances ranging from 2.80–3.28 Å. In the third Pd site, Pd is bonded in a 6-coordinate geometry to five Pd, three Ag, and three Pb atoms. There are a spread of Pd–Pd bond distances ranging from 2.95–3.16 Å. There are a spread of Pd–Ag bond distances ranging from 2.75–2.89 Å. There are a spread of Pd–Pb bond distances ranging from 2.73–2.88 Å. In the fourth Pd site, Pd is bonded to six Pd, two equivalent Ag, and four Pb atoms to form distorted PdAg2Pd6Pb4 cuboctahedra that share corners with two equivalent PdAg2Pd6Pb4 cuboctahedra and faces with four equivalent PdAgPd6Pb5 cuboctahedra. There are two shorter (2.86 Å) and two longer (3.01 Å) Pd–Pd bond lengths. Both Pd–Ag bond lengths are 2.92 Å. There are two shorter (2.94 Å) and two longer (3.00 Å) Pd–Pb bond lengths. In the fifth Pd site, Pd is bonded in a 12-coordinate geometry to six Pd, two equivalent Ag, and four Pb atoms. There are two shorter (2.82 Å) and two longer (3.10 Å) Pd–Pd bond lengths. Both Pd–Ag bond lengths are 2.88 Å. There are two shorter (2.80 Å) and two longer (2.90 Å) Pd–Pb bond lengths. In the sixth Pd site, Pd is bonded in a 11-coordinate geometry to five Pd, one Ag, and five Pb atoms. There are one shorter (2.98 Å) and one longer (3.08 Å) Pd–Pd bond lengths. The Pd–Ag bond length is 2.81 Å. There are a spread of Pd–Pb bond distances ranging from 2.82–3.06 Å. In the seventh Pd site, Pd is bonded in a 12-coordinate geometry to six Pd, two equivalent Ag, and four Pb atoms. Both Pd–Ag bond lengths are 2.88 Å. There are two shorter (2.75 Å) and two longer (2.86 Å) Pd–Pb bond lengths. In the eighth Pd site, Pd is bonded to six Pd, one Ag, and five Pb atoms to form distorted PdAgPd6Pb5 cuboctahedra that share a cornercorner with one PdAgPd6Pb5 cuboctahedra and faces with four PdAg2Pd6Pb4 cuboctahedra. The Pd–Ag bond length is 2.94 Å. There are a spread of Pd–Pb bond distances ranging from 2.89–3.04 Å. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded in a distorted body-centered cubic geometry to eight Pd atoms. In the second Ag site, Ag is bonded in a 7-coordinate geometry to eight Pd atoms. There are three inequivalent Pb sites. In the first Pb site, Pb is bonded in a 11-coordinate geometry to nine Pd atoms. In the second Pb site, Pb is bonded in a 10-coordinate geometry to nine Pd atoms. In the third Pb site, Pb is bonded in a 10-coordinate geometry to ten Pd atoms.
DOI: 10.17188/1742478
title: Materials Data on Li5Mn3F14 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: 10.17188/1742480
title: Materials Data on KCa10V7O28 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: 10.17188/1742481
title: Materials Data on Li3TiV3O8 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: 10.17188/1742483
title: Materials Data on Li4V3P8O29 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: 10.17188/1742484
title: Materials Data on Rb2NaGaCl6 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: 10.17188/1742485
title: Materials Data on LiFePO4 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: 10.17188/1742486
title: Materials Data on Rb2AlTlBr6 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: 10.17188/1742487
title: Materials Data on Li3VO3F2 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: 10.17188/1742488
title: Materials Data on LiNdS2 by Materials Project

description: LiNdS2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with six equivalent LiS6 octahedra, edges with four equivalent LiS6 octahedra, and edges with eight equivalent NdS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.75 Å) and four longer (2.87 Å) Li–S bond lengths. Nd3+ is bonded to six S2- atoms to form NdS6 octahedra that share corners with six equivalent NdS6 octahedra, edges with four equivalent NdS6 octahedra, and edges with eight equivalent LiS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.75 Å) and four longer (2.87 Å) Nd–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Li1+ and four equivalent Nd3+ atoms to form a mixture of corner and edge-sharing SLi2Nd4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded to four equivalent Li1+ and two equivalent Nd3+ atoms to form SLi4Nd2 octahedra that share corners with six equivalent SLi4Nd2 octahedra and edges with twelve SLi2Nd4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1742489
title: Materials Data on Na5FeHO4 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: 10.17188/1742490
title: Materials Data on Tm2B6Ru by Materials Project

description: Tm2RuB6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a 12-coordinate geometry to fourteen B2- atoms. There are a spread of Tm–B bond distances ranging from 2.70–2.79 Å. In the second Tm3+ site, Tm3+ is bonded to twelve B2- atoms to form a mixture of edge and face-sharing TmB12 cuboctahedra. There are a spread of Tm–B bond distances ranging from 2.57–2.60 Å. Ru6+ is bonded in a 10-coordinate geometry to ten B2- atoms. There are a spread of Ru–B bond distances ranging from 2.33–2.39 Å. There are six inequivalent B2- sites. In the first B2- site, B2- is bonded in a 9-coordinate geometry to four equivalent Tm3+, two equivalent Ru6+, and three B2- atoms. There are a spread of B–B bond distances ranging from 1.78–1.81 Å. In the second B2- site, B2- is bonded in a 9-coordinate geometry to four Tm3+, two equivalent Ru6+, and three B2- atoms. There is one shorter (1.80 Å) and one longer (1.81 Å) B–B bond length. In the third B2- site, B2- is bonded in a 9-coordinate geometry to four Tm3+, two equivalent Ru6+, and three B2- atoms. There is one shorter (1.72 Å) and one longer (1.84 Å) B–B bond length. In the fourth B2- site, B2- is bonded in a 9-coordinate geometry to four Tm3+, two equivalent Ru6+, and three B2- atoms. There is one shorter (1.78 Å) and one longer (1.79 Å) B–B bond length. In the fifth B2- site, B2- is bonded in a 9-coordinate geometry to four Tm3+, two equivalent Ru6+, and three B2- atoms. In the sixth B2- site, B2- is bonded in a 9-coordinate geometry to six Tm3+ and three B2- atoms. The B–B bond length is 2.08 Å.
DOI: 10.17188/1742491
title: Materials Data on PbC3S2N(O2F)2 by Materials Project

description: (C)3PbNS2(O2F)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of six methane molecules and two PbNS2(O2F)2 ribbons oriented in the (1, 0, 0) direction. In each PbNS2(O2F)2 ribbon, Pb4+ is bonded in a linear geometry to one N2- and one O2- atom. The Pb–N bond length is 2.57 Å. The Pb–O bond length is 2.67 Å. N2- is bonded in a distorted bent 120 degrees geometry to one Pb4+ and two S2- atoms. There is one shorter (1.60 Å) and one longer (1.63 Å) N–S bond length. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one N2-, two O2-, and one F1- atom to form corner-sharing SNO2F tetrahedra. Both S–O bond lengths are 1.43 Å. The S–F bond length is 1.60 Å. In the second S2- site, S2- is bonded to one N2-, two O2-, and one F1- atom to form corner-sharing SNO2F tetrahedra. There is one shorter (1.43 Å) and one longer (1.45 Å) S–O bond length. The S–F bond length is 1.60 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Pb4+ and one S2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one S2- atom.
DOI: 10.17188/1742492
title: Materials Data on As2H6CO6 by Materials Project

description: CH2(H2AsO3)2 crystallizes in the orthorhombic Aea2 space group. The structure is two-dimensional and consists of four methane molecules and two H2AsO3 sheets oriented in the (0, 1, 0) direction. In each H2AsO3 sheet, As1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.69–1.75 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.57 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.54 Å) H–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one As1+ and one H1+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one As1+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one As1+ and two H1+ atoms.
DOI: 10.17188/1742493
title: Materials Data on CsTlAgF6 by Materials Project

description: CsAgTlF6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cs1+ is bonded to five F1- atoms to form distorted CsF5 square pyramids that share corners with four equivalent AgF6 octahedra and corners with six equivalent TlF6 octahedra. The corner-sharing octahedra tilt angles range from 64–67°. There are four shorter (3.35 Å) and one longer (3.51 Å) Cs–F bond lengths. Ag2+ is bonded to six F1- atoms to form AgF6 octahedra that share corners with two equivalent AgF6 octahedra, corners with four equivalent TlF6 octahedra, and corners with four equivalent CsF5 square pyramids. The corner-sharing octahedra tilt angles range from 35–49°. There are two shorter (2.06 Å) and four longer (2.32 Å) Ag–F bond lengths. Tl3+ is bonded to six F1- atoms to form TlF6 octahedra that share corners with two equivalent TlF6 octahedra, corners with four equivalent AgF6 octahedra, and corners with six equivalent CsF5 square pyramids. The corner-sharing octahedra tilt angles range from 46–49°. There are four shorter (2.18 Å) and two longer (2.26 Å) Tl–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Tl3+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Ag2+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one Cs1+, one Ag2+, and one Tl3+ atom.
DOI: 10.17188/1742494
title: Materials Data on MnFeBiO5 by Materials Project

description: MnFeBiO5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent FeO5 square pyramids and edges with two equivalent MnO6 octahedra. There is four shorter (1.94 Å) and two longer (1.96 Å) Mn–O bond length. Fe3+ is bonded to five O2- atoms to form distorted FeO5 square pyramids that share corners with four equivalent MnO6 octahedra and an edgeedge with one FeO5 square pyramid. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Fe–O bond distances ranging from 1.94–2.01 Å. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.36–2.77 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mn4+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Fe3+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn4+ and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Mn4+, one Fe3+, and two equivalent Bi3+ atoms.
DOI: 10.17188/1742495
title: Materials Data on CaMn2Be3(SiO4)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: 10.17188/1742496
title: Materials Data on NpCd11 by Materials Project

description: NpCd11 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Np is bonded in a 12-coordinate geometry to twenty Cd atoms. There are a spread of Np–Cd bond distances ranging from 3.55–3.86 Å. There are five inequivalent Cd sites. In the first Cd site, Cd is bonded in a cuboctahedral geometry to twelve Cd atoms. All Cd–Cd bond lengths are 3.13 Å. In the second Cd site, Cd is bonded in a 6-coordinate geometry to three equivalent Np and six Cd atoms. There are three shorter (2.93 Å) and three longer (2.94 Å) Cd–Cd bond lengths. In the third Cd site, Cd is bonded in a distorted q6 geometry to two equivalent Np and eight Cd atoms. There are two shorter (2.93 Å) and four longer (3.00 Å) Cd–Cd bond lengths. In the fourth Cd site, Cd is bonded in a 10-coordinate geometry to one Np and nine Cd atoms. All Cd–Cd bond lengths are 3.13 Å. In the fifth Cd site, Cd is bonded in a 10-coordinate geometry to one Np and nine Cd atoms. There are four shorter (3.00 Å) and four longer (3.13 Å) Cd–Cd bond lengths.
DOI: 10.17188/1742497
title: Materials Data on LiFeN 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: 10.17188/1742498
title: Materials Data on K4Sn(SO)4 by Materials Project

description: K4Sn(SO)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to five S and one O2- atom. There are a spread of K–S bond distances ranging from 3.18–3.34 Å. The K–O bond length is 2.79 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to three S and two O2- atoms. There are a spread of K–S bond distances ranging from 3.08–3.33 Å. There are one shorter (2.70 Å) and one longer (3.06 Å) K–O bond lengths. In the third K1+ site, K1+ is bonded in a 5-coordinate geometry to one S and four O2- atoms. The K–S bond length is 3.27 Å. There are a spread of K–O bond distances ranging from 2.70–3.21 Å. In the fourth K1+ site, K1+ is bonded in a 8-coordinate geometry to three S and five O2- atoms. There are a spread of K–S bond distances ranging from 3.17–3.39 Å. There are a spread of K–O bond distances ranging from 2.76–3.20 Å. Sn4+ is bonded to four S atoms to form SnS4 tetrahedra that share a cornercorner with one OK3S tetrahedra. There are a spread of Sn–S bond distances ranging from 2.38–2.52 Å. There are four inequivalent S sites. In the first S site, S is bonded in a distorted single-bond geometry to one K1+, one Sn4+, and two O2- atoms. There are one shorter (1.58 Å) and one longer (2.90 Å) S–O bond lengths. In the second S site, S is bonded in a 5-coordinate geometry to four K1+ and one Sn4+ atom. In the third S site, S is bonded in a distorted single-bond geometry to two K1+, one Sn4+, and one O2- atom. The S–O bond length is 1.63 Å. In the fourth S site, S is bonded in a 2-coordinate geometry to five K1+ and one Sn4+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one O2- atom. The O–O bond length is 1.29 Å. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two K1+, one S, and one O2- atom. In the third O2- site, O2- is bonded to three K1+ and one S atom to form distorted OK3S tetrahedra that share a cornercorner with one SnS4 tetrahedra and an edgeedge with one OK3S tetrahedra. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four K1+ and one S atom.
DOI: 10.17188/1742499
title: Materials Data on LiVZnO4 by Materials Project

description: LiZnVO4 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four VO4 tetrahedra and corners with four ZnO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.01 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four VO4 tetrahedra and corners with four ZnO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.00 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four ZnO4 tetrahedra. All V–O bond lengths are 1.75 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four ZnO4 tetrahedra. There is three shorter (1.75 Å) and one longer (1.76 Å) V–O bond length. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four VO4 tetrahedra. There is one shorter (1.97 Å) and three longer (1.98 Å) Zn–O bond length. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four VO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.96–1.99 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V5+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V5+, and one Zn2+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V5+, and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V5+, and one Zn2+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V5+, and one Zn2+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V5+, and one Zn2+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V5+, and one Zn2+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V5+, and one Zn2+ atom.
DOI: 10.17188/1742500
title: Materials Data on Li4MoO5 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