cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1759675
title: Materials Data on Mg3Si4 by Materials Project

description: Mg3Si4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to five Mg and seven Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.92–3.18 Å. There are a spread of Mg–Si bond distances ranging from 2.69–3.08 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to two Mg and eight Si atoms. The Mg–Mg bond length is 3.00 Å. There are a spread of Mg–Si bond distances ranging from 2.77–3.16 Å. In the third Mg site, Mg is bonded in a 4-coordinate geometry to two Mg and six Si atoms. The Mg–Mg bond length is 3.31 Å. There are a spread of Mg–Si bond distances ranging from 2.82–3.16 Å. In the fourth Mg site, Mg is bonded in a 8-coordinate geometry to four Mg and nine Si atoms. Both Mg–Mg bond lengths are 3.29 Å. There are a spread of Mg–Si bond distances ranging from 2.77–3.20 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and nine Si atoms. The Mg–Mg bond length is 2.99 Å. There are a spread of Mg–Si bond distances ranging from 2.76–3.22 Å. In the sixth Mg site, Mg is bonded in a 4-coordinate geometry to three Mg and six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.14 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to five Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.44–2.86 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.55–2.66 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are one shorter (2.44 Å) and one longer (2.58 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 11-coordinate geometry to four Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.60–2.69 Å. In the fifth Si site, Si is bonded in a 10-coordinate geometry to seven Mg and three Si atoms. The Si–Si bond length is 2.89 Å. In the sixth Si site, Si is bonded in a 10-coordinate geometry to six Mg and four Si atoms. The Si–Si bond length is 2.66 Å. In the seventh Si site, Si is bonded in a 11-coordinate geometry to seven Mg and four Si atoms. In the eighth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms.
DOI: 10.17188/1759677
title: Materials Data on Ca4CrN4 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: 10.17188/1759678
title: Materials Data on Eu3Ti2O7 by Materials Project

description: Eu3Ti2O7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Eu–O bond distances ranging from 2.40–2.79 Å. In the second Eu2+ site, Eu2+ is bonded to twelve O2- atoms to form EuO12 cuboctahedra that share corners with four equivalent EuO12 cuboctahedra, faces with four equivalent EuO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. There are eight shorter (2.77 Å) and four longer (2.78 Å) Eu–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five equivalent TiO6 octahedra and faces with four equivalent EuO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ti–O bond distances ranging from 1.96–2.01 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Eu2+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded to five equivalent Eu2+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing OEu5Ti octahedra. The corner-sharing octahedral tilt angles are 11°. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Eu2+ and two equivalent Ti4+ atoms.
DOI: 10.17188/1759681
title: Materials Data on C2BrNO by Materials Project

description: CNCOBr crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two formyl bromide molecules and two hydrogen cyanide molecules.
DOI: 10.17188/1759682
title: Materials Data on O2 by Materials Project

description: O2 is Cubic alpha N2-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is zero-dimensional and consists of two hydrogen peroxide molecules. O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å.
DOI: 10.17188/1759683
title: Materials Data on YbCu4Au by Materials Project

description: YbAuCu4 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Yb is bonded in a 4-coordinate geometry to four equivalent Au and twelve equivalent Cu atoms. All Yb–Au bond lengths are 3.06 Å. All Yb–Cu bond lengths are 2.93 Å. Au is bonded in a 4-coordinate geometry to four equivalent Yb and twelve equivalent Cu atoms. All Au–Cu bond lengths are 2.93 Å. Cu is bonded to three equivalent Yb, three equivalent Au, and six equivalent Cu atoms to form a mixture of corner, edge, and face-sharing CuYb3Cu6Au3 cuboctahedra. All Cu–Cu bond lengths are 2.50 Å.
DOI: 10.17188/1759685
title: Materials Data on La2Ir7 by Materials Project

description: La2Ir7 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are five inequivalent La sites. In the first La site, La is bonded in a 6-coordinate geometry to eighteen Ir atoms. There are a spread of La–Ir bond distances ranging from 3.14–3.55 Å. In the second La site, La is bonded in a 6-coordinate geometry to eighteen Ir atoms. There are a spread of La–Ir bond distances ranging from 3.14–3.55 Å. In the third La site, La is bonded in a 12-coordinate geometry to twelve Ir atoms. There are a spread of La–Ir bond distances ranging from 3.12–3.44 Å. In the fourth La site, La is bonded in a 6-coordinate geometry to eighteen Ir atoms. There are a spread of La–Ir bond distances ranging from 3.14–3.55 Å. In the fifth La site, La is bonded in a 6-coordinate geometry to eighteen Ir atoms. There are a spread of La–Ir bond distances ranging from 3.14–3.55 Å. There are eight inequivalent Ir sites. In the first Ir site, Ir is bonded to six equivalent La and six equivalent Ir atoms to form IrLa6Ir6 cuboctahedra that share corners with twelve equivalent IrLa5Ir7 cuboctahedra, edges with six equivalent IrLa6Ir6 cuboctahedra, and faces with eighteen equivalent IrLa5Ir7 cuboctahedra. All Ir–Ir bond lengths are 2.77 Å. In the second Ir site, Ir is bonded in a 12-coordinate geometry to three equivalent La and six Ir atoms. There are three shorter (2.63 Å) and three longer (2.69 Å) Ir–Ir bond lengths. In the third Ir site, Ir is bonded to four equivalent La and eight Ir atoms to form IrLa4Ir8 cuboctahedra that share corners with sixteen IrLa5Ir7 cuboctahedra, edges with ten IrLa5Ir7 cuboctahedra, and faces with ten IrLa4Ir8 cuboctahedra. There are a spread of Ir–Ir bond distances ranging from 2.67–2.71 Å. In the fourth Ir site, Ir is bonded in a 12-coordinate geometry to three equivalent La and six Ir atoms. There are three shorter (2.64 Å) and three longer (2.67 Å) Ir–Ir bond lengths. In the fifth Ir site, Ir is bonded to four equivalent La and eight Ir atoms to form IrLa4Ir8 cuboctahedra that share corners with sixteen IrLa5Ir7 cuboctahedra, edges with ten IrLa4Ir8 cuboctahedra, and faces with ten IrLa4Ir8 cuboctahedra. There are a spread of Ir–Ir bond distances ranging from 2.67–2.71 Å. In the sixth Ir site, Ir is bonded to four equivalent La and eight Ir atoms to form a mixture of edge, corner, and face-sharing IrLa4Ir8 cuboctahedra. All Ir–Ir bond lengths are 2.71 Å. In the seventh Ir site, Ir is bonded to five La and seven Ir atoms to form distorted IrLa5Ir7 cuboctahedra that share corners with seventeen IrLa6Ir6 cuboctahedra, edges with eight IrLa5Ir7 cuboctahedra, and faces with fourteen IrLa6Ir6 cuboctahedra. There are two shorter (2.69 Å) and two longer (2.74 Å) Ir–Ir bond lengths. In the eighth Ir site, Ir is bonded to four La and eight Ir atoms to form IrLa4Ir8 cuboctahedra that share corners with sixteen IrLa5Ir7 cuboctahedra, edges with ten IrLa4Ir8 cuboctahedra, and faces with ten IrLa4Ir8 cuboctahedra. There are two shorter (2.69 Å) and four longer (2.71 Å) Ir–Ir bond lengths.
DOI: 10.17188/1759686
title: Materials Data on PaInO4 by Materials Project

description: PaInO4 is Fluorite-derived structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Pa5+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Pa–O bond lengths are 2.30 Å. In3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All In–O bond lengths are 2.33 Å. O2- is bonded to two equivalent Pa5+ and two equivalent In3+ atoms to form a mixture of corner and edge-sharing OPa2In2 tetrahedra.
DOI: 10.17188/1759687
title: Materials Data on Li2Mn3TeO8 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: 10.17188/1759688
title: Materials Data on Li3MnV(PO4)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: 10.17188/1759689
title: Materials Data on YbLuSO2 by Materials Project

description: LuYbSO2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Lu3+ is bonded to three equivalent S2- and four O2- atoms to form distorted edge-sharing LuS3O4 trigonal pyramids. All Lu–S bond lengths are 2.95 Å. There are one shorter (2.12 Å) and three longer (2.18 Å) Lu–O bond lengths. Yb3+ is bonded in a 4-coordinate geometry to three equivalent S2- and four O2- atoms. All Yb–S bond lengths are 3.00 Å. There are three shorter (2.24 Å) and one longer (2.41 Å) Yb–O bond lengths. S2- is bonded in a 6-coordinate geometry to three equivalent Lu3+ and three equivalent Yb3+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Lu3+ and three equivalent Yb3+ atoms to form OYb3Lu tetrahedra that share corners with six equivalent OYb3Lu tetrahedra and edges with three equivalent OYbLu3 trigonal pyramids. In the second O2- site, O2- is bonded to three equivalent Lu3+ and one Yb3+ atom to form distorted OYbLu3 trigonal pyramids that share corners with six equivalent OYbLu3 trigonal pyramids and edges with three equivalent OYb3Lu tetrahedra.
DOI: 10.17188/1759690
title: Materials Data on TmAlZn by Materials Project

description: TmZnAl is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tm is bonded to six equivalent Zn and six equivalent Al atoms to form a mixture of edge and face-sharing TmAl6Zn6 cuboctahedra. All Tm–Zn bond lengths are 3.11 Å. All Tm–Al bond lengths are 3.11 Å. Zn is bonded in a 9-coordinate geometry to six equivalent Tm and three equivalent Al atoms. All Zn–Al bond lengths are 2.59 Å. Al is bonded in a 9-coordinate geometry to six equivalent Tm and three equivalent Zn atoms.
DOI: 10.17188/1759692
title: Materials Data on PrPd2 by Materials Project

description: PrPd2 is Parent of FeAs superconductors-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pr is bonded in a 8-coordinate geometry to eight equivalent Pd atoms. All Pr–Pd bond lengths are 2.99 Å. Pd is bonded in a 8-coordinate geometry to four equivalent Pr and four equivalent Pd atoms. All Pd–Pd bond lengths are 2.81 Å.
DOI: 10.17188/1759693
title: Materials Data on Rb2CuMoBr6 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: 10.17188/1759694
title: Materials Data on NaV13O18 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: 10.17188/1759695
title: Materials Data on HPb by Materials Project

description: PbH crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Pb is bonded in a distorted single-bond geometry to four equivalent H atoms. There are one shorter (2.25 Å) and three longer (2.51 Å) Pb–H bond lengths. H is bonded in a distorted rectangular see-saw-like geometry to four equivalent Pb atoms.
DOI: 10.17188/1759696
title: Materials Data on MnGaN2 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: 10.17188/1759697
title: Materials Data on VAsNO4F by Materials Project

description: VAsNO4F crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- and two F1- atoms to form VO4F2 octahedra that share corners with two equivalent VO4F2 octahedra and corners with four AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–44°. There are a spread of V–O bond distances ranging from 1.88–1.99 Å. There is one shorter (1.97 Å) and one longer (1.98 Å) V–F bond length. In the second V5+ site, V5+ is bonded to four O2- and two F1- atoms to form VO4F2 octahedra that share corners with two equivalent VO4F2 octahedra and corners with four AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–44°. There are a spread of V–O bond distances ranging from 1.81–1.99 Å. Both V–F bond lengths are 2.01 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 40–49°. There are a spread of As–O bond distances ranging from 1.70–1.74 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 43–49°. There is three shorter (1.71 Å) and one longer (1.75 Å) As–O bond length. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of N–O bond distances ranging from 2.75–3.07 Å. The N–F bond length is 2.84 Å. In the second N1- site, N1- is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of N–O bond distances ranging from 2.70–3.13 Å. The N–F bond length is 2.97 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+, one As5+, and two N1- atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+, one As5+, and one N1- atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+, one As5+, and one N1- atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+, one As5+, and one N1- atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+, one As5+, and two N1- atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+, one As5+, and one N1- atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+, one As5+, and one N1- atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two V5+ and one N1- atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two V5+ and one N1- atom.
DOI: 10.17188/1759698
title: Materials Data on Ba2ThCu2Se5 by Materials Project

description: Ba2ThCu2Se5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.22–3.60 Å. Th4+ is bonded to six Se2- atoms to form ThSe6 octahedra that share edges with two equivalent ThSe6 octahedra and edges with four equivalent CuSe4 tetrahedra. There are two shorter (2.90 Å) and four longer (2.96 Å) Th–Se bond lengths. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with three equivalent CuSe4 tetrahedra and edges with two equivalent ThSe6 octahedra. There are a spread of Cu–Se bond distances ranging from 2.48–2.51 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Ba2+, one Th4+, and two equivalent Cu1+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Ba2+, two equivalent Th4+, and one Cu1+ atom. In the third Se2- site, Se2- is bonded to four equivalent Ba2+ and two equivalent Cu1+ atoms to form edge-sharing SeBa4Cu2 octahedra.
DOI: 10.17188/1759699
title: Materials Data on BaTa4O14 by Materials Project

description: BaTa4O14 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ba is bonded to eight O atoms to form BaO8 hexagonal bipyramids that share edges with six equivalent TaO6 octahedra. There are six shorter (2.75 Å) and two longer (3.02 Å) Ba–O bond lengths. There are two inequivalent Ta sites. In the first Ta site, Ta is bonded to six equivalent O atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 38°. All Ta–O bond lengths are 1.99 Å. In the second Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and edges with two equivalent BaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 37–38°. There is two shorter (1.99 Å) and four longer (2.00 Å) Ta–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Ba and two equivalent Ta atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two Ta atoms. In the third O site, O is bonded in a single-bond geometry to one Ba atom.
DOI: 10.17188/1759700
title: Materials Data on Cs3P3HO9 by Materials Project

description: Cs3P3HO9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to two equivalent H1+ and seven O2- atoms. There are one shorter (3.27 Å) and one longer (3.38 Å) Cs–H bond lengths. There are a spread of Cs–O bond distances ranging from 2.97–3.73 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.12–3.61 Å. In the third Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to one H1+ and six O2- atoms. The Cs–H bond length is 3.33 Å. There are a spread of Cs–O bond distances ranging from 2.96–3.57 Å. There are three inequivalent P+4.67+ sites. In the first P+4.67+ site, P+4.67+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.65 Å) P–O bond length. In the second P+4.67+ site, P+4.67+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.64 Å) P–O bond length. In the third P+4.67+ site, P+4.67+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.65 Å. H1+ is bonded in a 3-coordinate geometry to three Cs1+ atoms. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two P+4.67+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two P+4.67+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one P+4.67+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one P+4.67+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one P+4.67+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to three Cs1+ and one P+4.67+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one P+4.67+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one P+4.67+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two P+4.67+ atoms.
DOI: 10.5517/ccdc.csd.cc1n5w0q
title: CCDC 1524983: Experimental Crystal Structure Determination

description: Related Article: Jacob Joel Kirsh Carson, Caitlin Elizabeth Miron, Jingwei Luo, Jean-Louis Mergny, Laura van Staalduinen, Zongchao Jia, Anne Petitjean|2021|Inorg.Chim.Acta|518|120236|doi:10.1016/j.ica.2020.120236