cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1665433
title: Materials Data on AlFeB2(PbO4)2 by Materials Project

description: FeAlB2(PbO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share edges with two equivalent AlO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.12 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share edges with two equivalent FeO6 octahedra. There are a spread of Al–O bond distances ranging from 1.84–2.04 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.34–2.42 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one Al3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one B3+, and one Pb2+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Al3+, one B3+, and one Pb2+ atom. In the fourth O2- site, O2- is bonded to one Fe3+, one Al3+, and two equivalent Pb2+ atoms to form distorted corner-sharing OAlFePb2 tetrahedra.
DOI: 10.17188/1665434
title: Materials Data on Tb2WO6 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: 10.17188/1665435
title: Materials Data on CeAlPd2 by Materials Project

description: CePd2Al crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ce is bonded in a 11-coordinate geometry to eight equivalent Pd and three equivalent Al atoms. There are a spread of Ce–Pd bond distances ranging from 3.05–3.35 Å. There are a spread of Ce–Al bond distances ranging from 3.17–3.25 Å. Pd is bonded in a 12-coordinate geometry to four equivalent Ce and three equivalent Al atoms. There are a spread of Pd–Al bond distances ranging from 2.58–2.68 Å. Al is bonded in a 6-coordinate geometry to three equivalent Ce and six equivalent Pd atoms.
DOI: 10.17188/1665436
title: Materials Data on Li9Fe3P8O29 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: 10.17188/1665437
title: Materials Data on CdFeO3 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: 10.17188/1665438
title: Materials Data on LiY3WO8 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: 10.17188/1665439
title: Materials Data on S2N3ClO6 by Materials Project

description: N2NCl(SO3)2 crystallizes in the orthorhombic Pbam space group. The structure is one-dimensional and consists of eight ammonia molecules; eight sulfur trioxide molecules; and four NCl ribbons oriented in the (1, 0, 0) direction. In each NCl ribbon, N3+ is bonded in a linear geometry to two equivalent Cl1- atoms. Both N–Cl bond lengths are 2.42 Å. Cl1- is bonded in a linear geometry to two equivalent N3+ atoms.
DOI: 10.17188/1665440
title: Materials Data on La5CoRe3O16 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: 10.17188/1665442
title: Materials Data on AgSnN 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: 10.17188/1665443
title: Materials Data on La6WO12 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: 10.17188/1665445
title: Materials Data on U3Si by Materials Project

description: U3Si is beta Cu3Ti-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent U sites. In the first U site, U is bonded in a 4-coordinate geometry to eight U and four Si atoms. There are a spread of U–U bond distances ranging from 2.90–3.14 Å. All U–Si bond lengths are 3.01 Å. In the second U site, U is bonded in a 4-coordinate geometry to eight U and four Si atoms. There are a spread of U–U bond distances ranging from 2.90–3.14 Å. All U–Si bond lengths are 3.01 Å. In the third U site, U is bonded in a 12-coordinate geometry to eight U and four Si atoms. There are two shorter (2.81 Å) and two longer (3.19 Å) U–U bond lengths. All U–Si bond lengths are 3.01 Å. In the fourth U site, U is bonded in a 12-coordinate geometry to eight U and four Si atoms. There are a spread of U–U bond distances ranging from 2.81–3.18 Å. All U–Si bond lengths are 3.01 Å. In the fifth U site, U is bonded in a 12-coordinate geometry to eight U and four Si atoms. There are three shorter (3.01 Å) and one longer (3.02 Å) U–Si bond lengths. In the sixth U site, U is bonded in a 12-coordinate geometry to eight U and four Si atoms. There are two shorter (3.01 Å) and two longer (3.02 Å) U–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded to twelve U atoms to form a mixture of corner and face-sharing SiU12 cuboctahedra. In the second Si site, Si is bonded to twelve U atoms to form a mixture of corner and face-sharing SiU12 cuboctahedra.
DOI: 10.17188/1665447
title: Materials Data on LiMn2(PO3)5 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: 10.17188/1665449
title: Materials Data on Li2YAl by Materials Project

description: Li2YAl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to four equivalent Y and four equivalent Al atoms. All Li–Y bond lengths are 2.91 Å. All Li–Al bond lengths are 2.91 Å. Y is bonded in a distorted body-centered cubic geometry to eight equivalent Li atoms. Al is bonded in a body-centered cubic geometry to eight equivalent Li atoms.
DOI: 10.17188/1665450
title: Materials Data on Sm3Ru by Materials Project

description: Sm3Ru is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 2-coordinate geometry to three equivalent Ru atoms. There are a spread of Sm–Ru bond distances ranging from 2.88–3.35 Å. In the second Sm site, Sm is bonded in a distorted bent 150 degrees geometry to two equivalent Ru atoms. There are one shorter (2.81 Å) and one longer (2.87 Å) Sm–Ru bond lengths. Ru is bonded in a 6-coordinate geometry to eight Sm atoms.
DOI: 10.17188/1665451
title: Materials Data on LiMn2(PO4)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: 10.17188/1665452
title: Materials Data on UH6Br2O5 by Materials Project

description: UO2Br2(H2O)3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twelve water molecules and four UO2Br2 clusters. In each UO2Br2 cluster, U6+ is bonded in a 2-coordinate geometry to two O2- and two Br1- atoms. There is one shorter (1.81 Å) and one longer (1.82 Å) U–O bond length. There are one shorter (2.83 Å) and one longer (2.95 Å) U–Br bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one U6+ atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to one U6+ atom.
DOI: 10.17188/1665453
title: Materials Data on Li3FePCO7 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: 10.17188/1665454
title: Materials Data on LiV3OF11 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: 10.17188/1665455
title: Materials Data on NiBiAsO5 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: 10.17188/1665457
title: Materials Data on Mn3CoSn2(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: 10.17188/1665458
title: Materials Data on NaPS3 by Materials Project

description: NaPS3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Na–S bond distances ranging from 2.90–3.32 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form edge-sharing PS4 tetrahedra. There are two shorter (2.00 Å) and two longer (2.14 Å) P–S bond lengths. In the second P5+ site, P5+ is bonded to four S2- atoms to form edge-sharing PS4 tetrahedra. There are a spread of P–S bond distances ranging from 1.98–2.18 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to one Na1+ and two P5+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one P5+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Na1+ and one P5+ atom. In the fourth S2- site, S2- is bonded in a trigonal non-coplanar geometry to two equivalent Na1+ and one P5+ atom. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one P5+ atom.
DOI: 10.17188/1665459
title: Materials Data on Ho2Zn17 by Materials Project

description: Ho2Zn17 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 12-coordinate geometry to eighteen Zn atoms. There are a spread of Ho–Zn bond distances ranging from 3.14–3.43 Å. In the second Ho site, Ho is bonded in a 8-coordinate geometry to twenty Zn atoms. There are a spread of Ho–Zn bond distances ranging from 3.00–3.39 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded in a 2-coordinate geometry to one Ho and thirteen Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.65–3.06 Å. In the second Zn site, Zn is bonded to two equivalent Ho and ten Zn atoms to form ZnHo2Zn10 cuboctahedra that share corners with fourteen ZnHo2Zn10 cuboctahedra, edges with six equivalent ZnHo3Zn9 cuboctahedra, and faces with ten ZnHo2Zn10 cuboctahedra. There are four shorter (2.59 Å) and four longer (2.66 Å) Zn–Zn bond lengths. In the third Zn site, Zn is bonded in a 12-coordinate geometry to two Ho and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.69–2.81 Å. In the fourth Zn site, Zn is bonded to three Ho and nine Zn atoms to form a mixture of distorted edge, corner, and face-sharing ZnHo3Zn9 cuboctahedra. Both Zn–Zn bond lengths are 2.55 Å.
DOI: 10.17188/1665460
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 is Low Tridymite-like structured and crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are three shorter (2.72 Å) and one longer (2.73 Å) Ce–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a bent 150 degrees geometry to two equivalent Ce4+ atoms. In the second Se2- site, Se2- is bonded in a linear geometry to two equivalent Ce4+ atoms. In the third Se2- site, Se2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ce4+ atoms.
DOI: 10.17188/1665462
title: Materials Data on Mn2SnS4 by Materials Project

description: Mn2SnS4 is Ilmenite-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four S2- atoms to form MnS4 tetrahedra that share corners with six equivalent MnS6 octahedra and corners with six equivalent SnS6 octahedra. The corner-sharing octahedra tilt angles range from 45–60°. There are two shorter (2.15 Å) and two longer (2.21 Å) Mn–S bond lengths. In the second Mn2+ site, Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with six equivalent MnS4 tetrahedra, edges with two equivalent MnS6 octahedra, and edges with four equivalent SnS6 octahedra. There are two shorter (2.49 Å) and four longer (2.51 Å) Mn–S bond lengths. Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with six equivalent MnS4 tetrahedra, edges with two equivalent SnS6 octahedra, and edges with four equivalent MnS6 octahedra. There are two shorter (2.67 Å) and four longer (2.68 Å) Sn–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Mn2+ and two equivalent Sn4+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Mn2+ and one Sn4+ atom.
DOI: 10.17188/1665463
title: Materials Data on Li2VF5 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: 10.17188/1665464
title: Materials Data on Fe2P2N2Cl2(O2F)3 by Materials Project

description: Fe2P2Cl2(O2F)3N2 crystallizes in the orthorhombic Pca2_1 space group. The structure is two-dimensional and consists of eight ammonia molecules and one Fe2P2Cl2(O2F)3 sheet oriented in the (0, 1, 0) direction. In the Fe2P2Cl2(O2F)3 sheet, there are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded in a 4-coordinate geometry to two O2- and two Cl1- atoms. Both Fe–O bond lengths are 1.90 Å. There are one shorter (2.23 Å) and one longer (2.27 Å) Fe–Cl bond lengths. In the second Fe+2.50+ site, Fe+2.50+ is bonded to four O2- and two equivalent F1- atoms to form FeO4F2 octahedra that share corners with two equivalent FeO4F2 octahedra and corners with four PO3F tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Fe–O bond distances ranging from 2.00–2.02 Å. Both Fe–F bond lengths are 1.99 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to three O2- and one F1- atom to form PO3F tetrahedra that share corners with two equivalent FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 40–46°. There are a spread of P–O bond distances ranging from 1.52–1.54 Å. The P–F bond length is 1.57 Å. In the second P5+ site, P5+ is bonded to three O2- and one F1- atom to form PO3F tetrahedra that share corners with two equivalent FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 40–47°. There is one shorter (1.52 Å) and two longer (1.53 Å) P–O bond length. The P–F bond length is 1.57 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe+2.50+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe+2.50+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Fe+2.50+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe+2.50+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.50+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.50+ and one P5+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Fe+2.50+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Fe+2.50+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Fe+2.50+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one P5+ atom.
DOI: 10.17188/1665465
title: Materials Data on Y2Fe3N4 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: 10.17188/1665466
title: Materials Data on Ba2NdMoO6 by Materials Project

description: Ba2NdMoO6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.37 Å. Nd3+ is bonded to six O2- atoms to form NdO6 octahedra that share corners with six equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 16–18°. There are a spread of Nd–O bond distances ranging from 2.07–2.34 Å. Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six equivalent NdO6 octahedra. The corner-sharing octahedra tilt angles range from 16–18°. There are a spread of Mo–O bond distances ranging from 2.04–2.36 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+, one Nd3+, and one Mo5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Ba2+, one Nd3+, and one Mo5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Ba2+, one Nd3+, and one Mo5+ atom.
DOI: 10.17188/1665467
title: Materials Data on Li3(WO3)8 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: 10.17188/1665468
title: Materials Data on Mg16Al12V by Materials Project

description: Mg16VAl12 is gamma-brass-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to three equivalent Mg, one V, and twelve Al atoms. All Mg–Mg bond lengths are 3.13 Å. The Mg–V bond length is 2.86 Å. There are three shorter (3.14 Å) and nine longer (3.20 Å) Mg–Al bond lengths. In the second Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. There are one shorter (3.02 Å) and two longer (3.03 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.10–3.14 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.05–3.12 Å. There are a spread of Mg–Al bond distances ranging from 2.92–3.15 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to six Mg, one V, and five Al atoms. There are two shorter (3.15 Å) and two longer (3.23 Å) Mg–Mg bond lengths. The Mg–V bond length is 3.08 Å. There are a spread of Mg–Al bond distances ranging from 2.95–3.14 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. Both Mg–Mg bond lengths are 3.21 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.14 Å. V is bonded in a 10-coordinate geometry to four Mg and six equivalent Al atoms. All V–Al bond lengths are 2.88 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a distorted q6 geometry to eight Mg and three Al atoms. There are one shorter (2.70 Å) and two longer (2.76 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. Both Al–Al bond lengths are 2.79 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to seven Mg, one V, and three Al atoms. There are one shorter (2.65 Å) and one longer (2.68 Å) Al–Al bond lengths.
DOI: 10.17188/1665469
title: Materials Data on LiPm2Co by Materials Project

description: LiPm2Co is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Pm atoms. All Li–Pm bond lengths are 3.05 Å. Pm is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Co atoms. All Pm–Co bond lengths are 3.05 Å. Co is bonded in a body-centered cubic geometry to eight equivalent Pm atoms.