cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1692834
title: Materials Data on La2Mn(SeO)2 by Materials Project

description: La2Mn(SeO)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 3-coordinate geometry to three Se2- and three O2- atoms. There are one shorter (3.11 Å) and two longer (3.28 Å) La–Se bond lengths. There are a spread of La–O bond distances ranging from 2.35–2.39 Å. In the second La3+ site, La3+ is bonded in a 3-coordinate geometry to three Se2- and three O2- atoms. There are one shorter (3.16 Å) and two longer (3.35 Å) La–Se bond lengths. There are a spread of La–O bond distances ranging from 2.34–2.39 Å. In the third La3+ site, La3+ is bonded in a 4-coordinate geometry to four Se2- and four O2- atoms. There are a spread of La–Se bond distances ranging from 3.25–3.51 Å. There are a spread of La–O bond distances ranging from 2.39–2.47 Å. In the fourth La3+ site, La3+ is bonded in a 4-coordinate geometry to two equivalent Se2- and four O2- atoms. There are one shorter (3.50 Å) and one longer (3.53 Å) La–Se bond lengths. There are a spread of La–O bond distances ranging from 2.37–2.42 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four Se2- atoms to form corner-sharing MnSe4 trigonal pyramids. There are a spread of Mn–Se bond distances ranging from 2.59–2.69 Å. In the second Mn2+ site, Mn2+ is bonded in a distorted linear geometry to four Se2- and two O2- atoms. There are a spread of Mn–Se bond distances ranging from 2.83–3.03 Å. Both Mn–O bond lengths are 2.05 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to two La3+ and four Mn2+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to six La3+ atoms. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to one Mn2+ atom. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to four La3+ and three Mn2+ atoms. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the second O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the third O2- site, O2- is bonded to three La3+ and one Mn2+ atom to form a mixture of edge and corner-sharing OLa3Mn tetrahedra. In the fourth O2- site, O2- is bonded to three La3+ and one Mn2+ atom to form a mixture of edge and corner-sharing OLa3Mn tetrahedra.
DOI: 10.17188/1692835
title: Materials Data on TlSbS2 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: 10.17188/1692836
title: Materials Data on NaHf4(NCl)4 by Materials Project

description: NaHf4(NCl)4 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Na is bonded to six Cl atoms to form edge-sharing NaCl6 octahedra. There are four shorter (2.76 Å) and two longer (2.80 Å) Na–Cl bond lengths. There are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 4-coordinate geometry to four N and three Cl atoms. There are one shorter (2.13 Å) and three longer (2.14 Å) Hf–N bond lengths. There are two shorter (2.86 Å) and one longer (2.92 Å) Hf–Cl bond lengths. In the second Hf site, Hf is bonded in a 4-coordinate geometry to four N and three Cl atoms. There are a spread of Hf–N bond distances ranging from 2.11–2.13 Å. There are one shorter (2.86 Å) and two longer (2.94 Å) Hf–Cl bond lengths. There are two inequivalent N sites. In the first N site, N is bonded to four Hf atoms to form NHf4 trigonal pyramids that share corners with four equivalent ClNa2Hf3 square pyramids, corners with six NHf4 trigonal pyramids, an edgeedge with one ClNa2Hf3 square pyramid, and edges with three NHf4 trigonal pyramids. In the second N site, N is bonded to four Hf atoms to form NHf4 trigonal pyramids that share corners with two equivalent ClNa2Hf3 square pyramids, corners with six NHf4 trigonal pyramids, edges with two equivalent ClNa2Hf3 square pyramids, and edges with three NHf4 trigonal pyramids. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted see-saw-like geometry to one Na and three Hf atoms. In the second Cl site, Cl is bonded to two equivalent Na and three Hf atoms to form distorted ClNa2Hf3 square pyramids that share corners with two equivalent ClNa2Hf3 square pyramids, corners with six NHf4 trigonal pyramids, edges with three equivalent ClNa2Hf3 square pyramids, and edges with three NHf4 trigonal pyramids.
DOI: 10.17188/1692837
title: Materials Data on PuMoBrO5 by Materials Project

description: PuMoO5Br crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pu5+ is bonded in a 4-coordinate geometry to four O2- and two equivalent Br1- atoms. There are a spread of Pu–O bond distances ranging from 1.81–2.35 Å. There are one shorter (2.95 Å) and one longer (3.03 Å) Pu–Br bond lengths. Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–1.83 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Pu5+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Pu5+, one Mo6+, and two equivalent Br1- atoms. There are one shorter (3.26 Å) and one longer (3.49 Å) O–Br bond lengths. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and one Br1- atom. The O–Br bond length is 3.03 Å. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Pu5+ and three equivalent Br1- atoms. There are a spread of O–Br bond distances ranging from 3.04–3.59 Å. In the fifth O2- site, O2- is bonded in a linear geometry to one Pu5+ and one Mo6+ atom. Br1- is bonded in a 2-coordinate geometry to two equivalent Pu5+ and six O2- atoms.
DOI: 10.17188/1692838
title: Materials Data on KMo3(PO7)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: 10.17188/1692839
title: Materials Data on HgAs2H2F14 by Materials Project

description: HgAs2H2F14 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one HgAs2H2F14 sheet oriented in the (0, 0, 1) direction. Hg2+ is bonded to six F1- atoms to form HgF6 octahedra that share corners with four equivalent AsF6 octahedra. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of Hg–F bond distances ranging from 2.26–2.48 Å. As5+ is bonded to six F1- atoms to form AsF6 octahedra that share corners with two equivalent HgF6 octahedra. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of As–F bond distances ranging from 1.73–1.84 Å. H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.00 Å) and one longer (1.44 Å) H–F bond length. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Hg2+ and one As5+ atom. In the fifth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Hg2+ and one As5+ atom. In the sixth F1- site, F1- is bonded in a bent 120 degrees geometry to one As5+ and one H1+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to one Hg2+ and one H1+ atom.
DOI: 10.17188/1692841
title: Materials Data on V2Pb3N4 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: 10.17188/1692842
title: Materials Data on H5CN3 by Materials Project

description: CN3H5 crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of sixteen guanidinium molecules. C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.31–1.39 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a water-like geometry to one C4+ and one H1+ atom. The N–H bond length is 1.03 Å. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the third N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.
DOI: 10.17188/1692843
title: Materials Data on BaSr2I6 by Materials Project

description: BaSr2I6 is Hydrophilite-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded to six I1- atoms to form distorted BaI6 pentagonal pyramids that share corners with four equivalent SrI6 octahedra, edges with two equivalent SrI6 octahedra, and edges with two equivalent BaI6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 41–58°. There are a spread of Ba–I bond distances ranging from 3.41–3.65 Å. Sr2+ is bonded to six I1- atoms to form SrI6 octahedra that share corners with six equivalent SrI6 octahedra, corners with two equivalent BaI6 pentagonal pyramids, an edgeedge with one SrI6 octahedra, and an edgeedge with one BaI6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 44–62°. There are a spread of Sr–I bond distances ranging from 3.20–3.37 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one Sr2+ atom. In the second I1- site, I1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two equivalent Sr2+ atoms. In the third I1- site, I1- is bonded in a distorted trigonal planar geometry to three equivalent Sr2+ atoms.
DOI: 10.17188/1692844
title: Materials Data on PuB2Os by Materials Project

description: PuOsB2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pu3+ is bonded in a 8-coordinate geometry to eight equivalent B3- atoms. There are a spread of Pu–B bond distances ranging from 2.62–2.89 Å. Os3+ is bonded in a 6-coordinate geometry to six equivalent B3- atoms. There are a spread of Os–B bond distances ranging from 2.25–2.32 Å. B3- is bonded in a 9-coordinate geometry to four equivalent Pu3+, three equivalent Os3+, and two equivalent B3- atoms. There is one shorter (1.78 Å) and one longer (1.87 Å) B–B bond length.
DOI: 10.5281/zenodo.3675315
title: Greek toponyms collected from classical literature

description: The toponyms in this dataset are derrived from Montanari, Franco. <em>The Brill Dictionary of Ancient Greek</em>. Boston, MA: Brill, 2015 and Kiesling, John Brady, and Aikaterini Laskaridis Founation. “ToposText.” Gazetteer. <em>ToposText Web Version 3.0</em>, 2019. https://topostext.org/.
DOI: 10.17188/1692846
title: Materials Data on Pr2Hf3(MoO4)9 by Materials Project

description: Pr2Hf3(MoO4)9 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.48–2.57 Å. There are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to six equivalent O2- atoms to form HfO6 octahedra that share corners with six equivalent MoO4 tetrahedra. All Hf–O bond lengths are 2.08 Å. In the second Hf4+ site, Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with six MoO4 tetrahedra. There are three shorter (2.07 Å) and three longer (2.10 Å) Hf–O bond lengths. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent HfO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There is two shorter (1.76 Å) and two longer (1.85 Å) Mo–O bond length. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two HfO6 octahedra. The corner-sharing octahedra tilt angles range from 23–44°. There are a spread of Mo–O bond distances ranging from 1.76–1.84 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Pr3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Hf4+ and one Mo6+ atom.
DOI: 10.5281/zenodo.3675314
title: Greek toponyms collected from classical literature

description: The toponyms in this dataset are derrived from Montanari, Franco. <em>The Brill Dictionary of Ancient Greek</em>. Boston, MA: Brill, 2015 and Kiesling, John Brady, and Aikaterini Laskaridis Founation. “ToposText.” Gazetteer. <em>ToposText Web Version 3.0</em>, 2019. https://topostext.org/.
DOI: 10.17188/1692847
title: Materials Data on Sr2CdPt2 by Materials Project

description: Sr2Pt2Cd crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Sr is bonded in a 10-coordinate geometry to six equivalent Pt and four equivalent Cd atoms. There are two shorter (3.23 Å) and four longer (3.25 Å) Sr–Pt bond lengths. There are two shorter (3.52 Å) and two longer (3.61 Å) Sr–Cd bond lengths. Pt is bonded in a 9-coordinate geometry to six equivalent Sr, one Pt, and two equivalent Cd atoms. The Pt–Pt bond length is 2.72 Å. Both Pt–Cd bond lengths are 2.82 Å. Cd is bonded to eight equivalent Sr and four equivalent Pt atoms to form a mixture of distorted edge and face-sharing CdSr8Pt4 cuboctahedra.
DOI: 10.17188/1692848
title: Materials Data on RbP4(WO4)8 by Materials Project

description: RbP4(WO4)8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.99 Å) and four longer (3.16 Å) Rb–O bond lengths. There are two inequivalent W+5.38+ sites. In the first W+5.38+ site, W+5.38+ is bonded to six O2- atoms to form WO6 octahedra that share corners with five WO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of W–O bond distances ranging from 1.91–2.10 Å. In the second W+5.38+ site, W+5.38+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four WO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are a spread of W–O bond distances ranging from 1.84–2.11 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three WO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–37°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W+5.38+ and one P5+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent W+5.38+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent W+5.38+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.38+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two W+5.38+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one W+5.38+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to two W+5.38+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.38+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.38+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one W+5.38+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms.
DOI: 10.17188/1692850
title: Materials Data on SmCdAu by Materials Project

description: SmAuCd crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Sm is bonded in a 11-coordinate geometry to five Au and six equivalent Cd atoms. There are four shorter (3.12 Å) and one longer (3.25 Å) Sm–Au bond lengths. There are two shorter (3.30 Å) and four longer (3.46 Å) Sm–Cd bond lengths. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to three equivalent Sm and six equivalent Cd atoms. All Au–Cd bond lengths are 2.86 Å. In the second Au site, Au is bonded in a 9-coordinate geometry to six equivalent Sm and three equivalent Cd atoms. All Au–Cd bond lengths are 2.99 Å. Cd is bonded in a 4-coordinate geometry to six equivalent Sm and four Au atoms.
DOI: 10.17188/1692851
title: Materials Data on SrPrScO4 by Materials Project

description: PrSrScO4 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Sr2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.38–2.92 Å. Pr3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.31–2.89 Å. Sc3+ is bonded to six O2- atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Sc–O bond distances ranging from 2.05–2.36 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Pr3+, and two equivalent Sc3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, two equivalent Pr3+, and one Sc3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, two equivalent Pr3+, and one Sc3+ atom.
DOI: 10.17188/1692852
title: Materials Data on CaPt2 by Materials Project

description: CaPt2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ca is bonded in a 12-coordinate geometry to twelve Pt atoms. There are a spread of Ca–Pt bond distances ranging from 3.19–3.22 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded to six equivalent Ca and six equivalent Pt atoms to form a mixture of corner, edge, and face-sharing PtCa6Pt6 cuboctahedra. All Pt–Pt bond lengths are 2.75 Å. In the second Pt site, Pt is bonded to six equivalent Ca and six Pt atoms to form a mixture of corner, edge, and face-sharing PtCa6Pt6 cuboctahedra. There are two shorter (2.69 Å) and two longer (2.77 Å) Pt–Pt bond lengths.
DOI: 10.17188/1692853
title: Materials Data on Mg3FeO4 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: 10.17188/1692854
title: Materials Data on MnHg4S5 by Materials Project

description: MnHg4S5 is Chalcopyrite-like structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Mn2+ is bonded to four equivalent S2- atoms to form MnS4 tetrahedra that share corners with four equivalent MnS4 tetrahedra and corners with eight equivalent HgS4 tetrahedra. All Mn–S bond lengths are 2.45 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to four S2- atoms to form HgS4 tetrahedra that share corners with four equivalent MnS4 tetrahedra and corners with eight HgS4 tetrahedra. There are two shorter (2.59 Å) and two longer (2.63 Å) Hg–S bond lengths. In the second Hg2+ site, Hg2+ is bonded to four S2- atoms to form corner-sharing HgS4 tetrahedra. There are two shorter (2.57 Å) and two longer (2.59 Å) Hg–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent Hg2+ atoms to form corner-sharing SHg4 tetrahedra. In the second S2- site, S2- is bonded to four Hg2+ atoms to form corner-sharing SHg4 tetrahedra. In the third S2- site, S2- is bonded to two equivalent Mn2+ and two equivalent Hg2+ atoms to form corner-sharing SMn2Hg2 tetrahedra.
DOI: 10.17188/1692855
title: Materials Data on BaFeCuF7 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