cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1690725
title: Materials Data on VH17C4S4(O5F3)4 by Materials Project

description: VH12(S2O9)2(CF3)4H5O2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of four fluoroform molecules; one molecular hydrogen;dihydrate molecule; and one VH12(S2O9)2 ribbon oriented in the (1, 0, 0) direction. In the VH12(S2O9)2 ribbon, V5+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 2.02–2.04 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are two inequivalent S+3.50+ sites. In the first S+3.50+ site, S+3.50+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.46 Å) and one longer (1.48 Å) S–O bond length. In the second S+3.50+ site, S+3.50+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.48 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one H1+ and one S+3.50+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one S+3.50+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one S+3.50+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one S+3.50+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one S+3.50+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one S+3.50+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two H1+ atoms.
DOI: 10.17188/1690726
title: Materials Data on VOF 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: 10.17188/1690728
title: Materials Data on Na2NiHgF6 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: 10.17188/1690729
title: Materials Data on Li3Cr(CuO2)4 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: 10.17188/1690732
title: Materials Data on Li2VOF5 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: 10.17188/1690733
title: Materials Data on Tb2FeSi4 by Materials Project

description: Tb2FeSi4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 11-coordinate geometry to eleven Si2- atoms. There are a spread of Tb–Si bond distances ranging from 3.06–3.18 Å. In the second Tb3+ site, Tb3+ is bonded in a 11-coordinate geometry to eleven Si2- atoms. There are a spread of Tb–Si bond distances ranging from 3.07–3.16 Å. Fe2+ is bonded to four Si2- atoms to form distorted corner-sharing FeSi4 trigonal pyramids. There are two shorter (2.19 Å) and two longer (2.22 Å) Fe–Si bond lengths. There are four inequivalent Si2- sites. In the first Si2- site, Si2- is bonded in a 2-coordinate geometry to five Tb3+, two equivalent Fe2+, and one Si2- atom. The Si–Si bond length is 2.47 Å. In the second Si2- site, Si2- is bonded in a 2-coordinate geometry to five Tb3+, two equivalent Fe2+, and one Si2- atom. The Si–Si bond length is 2.44 Å. In the third Si2- site, Si2- is bonded in a 9-coordinate geometry to six Tb3+ and three Si2- atoms. Both Si–Si bond lengths are 2.39 Å. In the fourth Si2- site, Si2- is bonded in a 9-coordinate geometry to six Tb3+ and three Si2- atoms.
DOI: 10.17188/1690734
title: Materials Data on Mg3Si4 by Materials Project

description: Mg3Si4 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one Mg3Si4 ribbon oriented in the (1, 0, 0) direction. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to one Mg and two Si atoms. The Mg–Mg bond length is 2.49 Å. There are one shorter (1.72 Å) and one longer (2.46 Å) Mg–Si bond lengths. In the second Mg site, Mg is bonded in a 5-coordinate geometry to two Mg and three Si atoms. The Mg–Mg bond length is 2.53 Å. There are a spread of Mg–Si bond distances ranging from 2.80–2.88 Å. In the third Mg site, Mg is bonded in a 1-coordinate geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 1.87–2.47 Å. In the fourth Mg site, Mg is bonded in a 1-coordinate geometry to one Si atom. The Mg–Si bond length is 1.97 Å. In the fifth Mg site, Mg is bonded in a 2-coordinate geometry to two Si atoms. There is one shorter (1.67 Å) and one longer (2.04 Å) Mg–Si bond length. In the sixth Mg site, Mg is bonded in a single-bond geometry to one Mg and one Si atom. The Mg–Si bond length is 1.95 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 1-coordinate geometry to one Mg and two Si atoms. There is one shorter (1.76 Å) and one longer (2.14 Å) Si–Si bond length. In the second Si site, Si is bonded in a 1-coordinate geometry to one Mg atom. In the third Si site, Si is bonded in a 2-coordinate geometry to two Mg and one Si atom. In the fourth Si site, Si is bonded in a distorted single-bond geometry to one Mg atom. In the fifth Si site, Si is bonded in a 4-coordinate geometry to three Mg and one Si atom. In the sixth Si site, Si is bonded in a distorted single-bond geometry to two Mg atoms. In the seventh Si site, Si is bonded in a single-bond geometry to one Mg atom. In the eighth Si site, Si is bonded in a distorted single-bond geometry to one Mg atom.
DOI: 10.34857/0004935
title: CABI Pest distribution data: collation, maintenance and dissemination

description: CABI Pest distribution data: collation, maintenance and dissemination\r\n\r\nPresentation given at the Scientific Panel on Plant Health 91st Plenary meeting on January 27th 2021 by Gareth Richards\r\n\r\n[Meeting agenda](https://www.efsa.europa.eu/sites/default/files/event/2021/91st-plh-plenary-meeting-agenda.pdf)
DOI: 10.17188/1690735
title: Materials Data on LaCrSe2O by Materials Project

description: LaCrOSe2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. La3+ is bonded in a 3-coordinate geometry to three equivalent Se2- and three equivalent O2- atoms. All La–Se bond lengths are 3.23 Å. There are two shorter (2.38 Å) and one longer (2.46 Å) La–O bond lengths. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to four equivalent Se2- and two equivalent O2- atoms to form distorted CrSe4O2 octahedra that share corners with four equivalent CrSe6 octahedra and edges with two equivalent CrSe4O2 octahedra. The corner-sharing octahedral tilt angles are 55°. All Cr–Se bond lengths are 2.64 Å. Both Cr–O bond lengths are 2.04 Å. In the second Cr3+ site, Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with four equivalent CrSe4O2 octahedra and edges with two equivalent CrSe6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are four shorter (2.59 Å) and two longer (2.60 Å) Cr–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to three equivalent La3+ and two equivalent Cr3+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Cr3+ atoms. O2- is bonded to three equivalent La3+ and one Cr3+ atom to form a mixture of corner and edge-sharing OLa3Cr tetrahedra.
DOI: 10.17188/1690736
title: Materials Data on HC2(NO2)2 by Materials Project

description: (N2)2(CO2)4H2 is Cyanogen Chloride-derived structured and crystallizes in the orthorhombic P2_12_12 space group. The structure is zero-dimensional and consists of four ammonia molecules, four carbon dioxide molecules, and two hydrogen molecules.
DOI: 10.17188/1690737
title: Materials Data on NaMg14B by Materials Project

description: NaMg14B crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Na is bonded to ten Mg and two equivalent B atoms to form NaMg10B2 cuboctahedra that share corners with six equivalent NaMg10B2 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with four equivalent MgNaMg11 cuboctahedra, and faces with four MgMg12 cuboctahedra. There are a spread of Na–Mg bond distances ranging from 3.07–3.19 Å. Both Na–B bond lengths are 3.16 Å. There are eight inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, edges with ten MgMg12 cuboctahedra, faces with two equivalent NaMg10B2 cuboctahedra, and faces with eight MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.09–3.23 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent NaMg10B2 cuboctahedra, corners with six equivalent MgMg12 cuboctahedra, edges with six MgMg12 cuboctahedra, and faces with twelve MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.22 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Na, eight Mg, and one B atom. There are a spread of Mg–Mg bond distances ranging from 3.04–3.27 Å. The Mg–B bond length is 3.09 Å. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent NaMg10B2 cuboctahedra, corners with six equivalent MgMg12 cuboctahedra, edges with ten MgMg12 cuboctahedra, and faces with eight MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.08–3.27 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to one Na, ten Mg, and one B atom. There are a spread of Mg–Mg bond distances ranging from 3.01–3.31 Å. The Mg–B bond length is 2.98 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to one Na, ten Mg, and one B atom. There are a spread of Mg–Mg bond distances ranging from 3.02–3.26 Å. The Mg–B bond length is 2.98 Å. In the seventh Mg site, Mg is bonded to one Na and eleven Mg atoms to form distorted MgNaMg11 cuboctahedra that share corners with six equivalent MgNaMg11 cuboctahedra, edges with two equivalent NaMg10B2 cuboctahedra, edges with six MgMg12 cuboctahedra, a faceface with one NaMg10B2 cuboctahedra, and faces with eight MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.17 Å. In the eighth Mg site, Mg is bonded in a 12-coordinate geometry to eleven Mg and one B atom. The Mg–B bond length is 2.98 Å. B is bonded in a 8-coordinate geometry to two equivalent Na and eight Mg atoms.
DOI: 10.17188/1690738
title: Materials Data on Co3Ni2Te3O16 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: 10.17188/1690740
title: Materials Data on Li2V3(CO3)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: 10.17188/1690741
title: Materials Data on HfMn by Materials Project

description: HfMn crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Hf is bonded in a 6-coordinate geometry to eight equivalent Hf and six Mn atoms. There are four shorter (3.03 Å) and four longer (3.25 Å) Hf–Hf bond lengths. There are two shorter (2.86 Å) and four longer (2.91 Å) Hf–Mn bond lengths. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded to six equivalent Hf and six equivalent Mn atoms to form a mixture of face and corner-sharing MnHf6Mn6 cuboctahedra. All Mn–Mn bond lengths are 2.48 Å. In the second Mn site, Mn is bonded to six equivalent Hf and six Mn atoms to form a mixture of distorted face and corner-sharing MnHf6Mn6 cuboctahedra. All Mn–Mn bond lengths are 2.54 Å.
DOI: 10.17188/1690742
title: Materials Data on H5PbC2SN6Cl by Materials Project

description: PbC2N6H5SCl crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one PbC2N6H5SCl sheet oriented in the (0, 0, 1) direction. Pb2+ is bonded in a 6-coordinate geometry to three N2-, one S2-, and two equivalent Cl1- atoms. There are a spread of Pb–N bond distances ranging from 2.48–2.80 Å. The Pb–S bond length is 2.85 Å. There are one shorter (3.19 Å) and one longer (3.26 Å) Pb–Cl bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three N2- atoms. There is one shorter (1.33 Å) and two longer (1.36 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N2- and one S2- atom. There is one shorter (1.33 Å) and one longer (1.39 Å) C–N bond length. The C–S bond length is 1.71 Å. There are six inequivalent N2- sites. In the first N2- site, N2- is bonded in a water-like geometry to one N2- and two H1+ atoms. The N–N bond length is 1.40 Å. There is one shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. In the second N2- site, N2- is bonded in a distorted single-bond geometry to one Pb2+, one C4+, and one N2- atom. The N–N bond length is 1.39 Å. In the third N2- site, N2- is bonded in a distorted trigonal planar geometry to two C4+ and one N2- atom. In the fourth N2- site, N2- is bonded in a 2-coordinate geometry to one C4+ and one H1+ atom. The N–H bond length is 1.03 Å. In the fifth N2- site, N2- is bonded in a distorted water-like geometry to one Pb2+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the sixth N2- site, N2- is bonded in a distorted single-bond geometry to one Pb2+, one C4+, and one N2- atom. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. S2- is bonded in a 1-coordinate geometry to one Pb2+ and one C4+ atom. Cl1- is bonded in a distorted L-shaped geometry to two equivalent Pb2+ atoms.
DOI: 10.17188/1690743
title: Materials Data on LiInN 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: 10.17188/1690744
title: Materials Data on BaGdCuS3 by Materials Project

description: BaGdCuS3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.15–3.61 Å. Gd3+ is bonded to six S2- atoms to form GdS6 octahedra that share corners with two equivalent GdS6 octahedra, edges with two equivalent GdS6 octahedra, and edges with four equivalent CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are two shorter (2.75 Å) and four longer (2.79 Å) Gd–S bond lengths. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent CuS4 tetrahedra and edges with four equivalent GdS6 octahedra. There are two shorter (2.33 Å) and two longer (2.44 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Ba2+, two equivalent Gd3+, and one Cu1+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Gd3+, and two equivalent Cu1+ atoms.
DOI: 10.17188/1690745
title: Materials Data on BaCuS2 by Materials Project

description: BaCuS2 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight equivalent S2- atoms. All Ba–S bond lengths are 3.28 Å. Cu2+ is bonded to four equivalent S2- atoms to form corner-sharing CuS4 tetrahedra. All Cu–S bond lengths are 2.33 Å. S2- is bonded in a distorted bent 120 degrees geometry to four equivalent Ba2+ and two equivalent Cu2+ atoms.
DOI: 10.17188/1690746
title: Materials Data on Eu2CdHg by Materials Project

description: Eu2HgCd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Eu is bonded in a body-centered cubic geometry to four equivalent Hg and four equivalent Cd atoms. All Eu–Hg bond lengths are 3.42 Å. All Eu–Cd bond lengths are 3.42 Å. Hg is bonded in a body-centered cubic geometry to eight equivalent Eu atoms. Cd is bonded in a body-centered cubic geometry to eight equivalent Eu atoms.
DOI: 10.17188/1690747
title: Materials Data on Ca2Mg by Materials Project

description: Ca2Mg crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to six Ca and six equivalent Mg atoms to form distorted CaCa6Mg6 cuboctahedra that share corners with twelve CaCa8Mg4 cuboctahedra, edges with eleven equivalent CaCa8Mg4 cuboctahedra, and faces with fourteen CaCa6Mg6 cuboctahedra. There are two shorter (3.61 Å) and four longer (3.75 Å) Ca–Ca bond lengths. There are two shorter (3.59 Å) and four longer (3.68 Å) Ca–Mg bond lengths. In the second Ca site, Ca is bonded to eight Ca and four equivalent Mg atoms to form a mixture of distorted corner, edge, and face-sharing CaCa8Mg4 cuboctahedra. There are four shorter (3.62 Å) and two longer (3.75 Å) Ca–Ca bond lengths. There are two shorter (3.52 Å) and two longer (3.71 Å) Ca–Mg bond lengths. Mg is bonded in a 10-coordinate geometry to ten Ca atoms.
DOI: 10.17188/1690748
title: Materials Data on NaAgH2(SO2)2 by Materials Project

description: NaAgH2SO4S crystallizes in the monoclinic Pc space group. The structure is two-dimensional and consists of four hydrogen sulfide molecules and one NaAgH2SO4 sheet oriented in the (0, 1, 0) direction. In the NaAgH2SO4 sheet, there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.87 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted corner-sharing NaO6 octahedra. The corner-sharing octahedral tilt angles are 72°. There are a spread of Na–O bond distances ranging from 2.34–2.62 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to one O2- atom. The Ag–O bond length is 2.77 Å. In the second Ag1+ site, Ag1+ is bonded in a single-bond geometry to one O2- atom. The Ag–O bond length is 2.65 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.49 Å. In the second S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.49 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S2+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Na1+ and one S2+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Na1+, one Ag1+, and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+, one Ag1+, and two H1+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S2+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Na1+ and one S2+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S2+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Na1+ and one S2+ atom.