cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1747179
title: Materials Data on CaUTi2O7 by Materials Project

description: CaUTi2O7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ca2+ is bonded to eight O2- atoms to form distorted CaO8 hexagonal bipyramids that share edges with two equivalent CaO8 hexagonal bipyramids, edges with four equivalent UO8 hexagonal bipyramids, and edges with six TiO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.26–2.57 Å. U4+ is bonded to eight O2- atoms to form distorted UO8 hexagonal bipyramids that share edges with two equivalent UO8 hexagonal bipyramids, edges with four equivalent CaO8 hexagonal bipyramids, and edges with six TiO6 octahedra. There are a spread of U–O bond distances ranging from 2.17–2.50 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, edges with two equivalent CaO8 hexagonal bipyramids, and edges with four equivalent UO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 49–51°. All Ti–O bond lengths are 1.98 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, edges with two equivalent UO8 hexagonal bipyramids, and edges with four equivalent CaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–49°. There is two shorter (1.97 Å) and four longer (1.99 Å) Ti–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent U4+ atoms to form corner-sharing OCa2U2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent U4+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one U4+, and two Ti4+ atoms.
DOI: 10.17188/1747180
title: Materials Data on La3Cd(FeO3)4 by Materials Project

description: La3Cd(FeO3)4 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded in a 3-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.41–2.83 Å. In the second La site, La is bonded in a 12-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.39–2.86 Å. In the third La site, La is bonded in a 9-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.41–2.74 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 22–29°. There are a spread of Fe–O bond distances ranging from 1.99–2.07 Å. In the second Fe site, Fe is bonded to six O atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 22–31°. There are a spread of Fe–O bond distances ranging from 2.00–2.07 Å. Cd is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Cd–O bond distances ranging from 2.29–2.45 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to one La, two equivalent Fe, and one Cd atom. In the second O site, O is bonded in a 4-coordinate geometry to one La, two equivalent Fe, and one Cd atom. In the third O site, O is bonded in a 4-coordinate geometry to two La and two equivalent Fe atoms. In the fourth O site, O is bonded in a 4-coordinate geometry to two La and two equivalent Fe atoms. In the fifth O site, O is bonded in a 3-coordinate geometry to two La and two Fe atoms. In the sixth O site, O is bonded in a 5-coordinate geometry to two La, two Fe, and one Cd atom. In the seventh O site, O is bonded in a 5-coordinate geometry to three La and two Fe atoms. In the eighth O site, O is bonded to two La and two Fe atoms to form distorted edge-sharing OLa2Fe2 trigonal pyramids.
DOI: 10.6084/m9.figshare.13637630.v1
title: A type I IFN, prothrombotic hyperinflammatory neutrophil signature is distinct for COVID-19 ARDS

description: Acute respiratory distress syndrome (ARDS) is a severe critical condition with a high mortality that is currently in focus given that it is associated with mortality caused by coronavirus induced disease 2019 (COVID-19). Neutrophils play a key role in the lung injury characteristic of non-COVID-19 ARDS and there is also accumulating evidence of neutrophil mediated lung injury in patients who succumb to infection with SARS-CoV-2. We undertook a functional proteomic and metabolomic survey of circulating neutrophil populations, comparing patients with COVID-19 ARDS and non-COVID-19 ARDS to understand the molecular basis of neutrophil dysregulation. Expansion of the circulating neutrophil compartment and the presence of activated low and normal density mature and immature neutrophil populations occurs in ARDS, irrespective of cause. Release of neutrophil granule proteins, neutrophil activation of the clotting cascade and upregulation of the Mac-1 platelet binding complex with formation of neutrophil platelet aggregates is exaggerated in COVID-19 ARDS. Importantly, activation of components of the neutrophil type I interferon responses is seen in ARDS following infection with SARS-CoV-2, with associated rewiring of neutrophil metabolism to promote glutamine utilisation, and the upregulation of antigen processing and presentation. Whilst dexamethasone treatment constricts the immature low density neutrophil population it does not impact upon prothrombotic hyperinflammatory neutrophil signatures.
DOI: 10.17188/1747181
title: Materials Data on AlCr2N3 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: 10.17188/1747183
title: Materials Data on K2CoP2(H3O4)2 by Materials Project

description: K2CoP2(H3O4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to two equivalent H+0.33+ and six O2- atoms. Both K–H bond lengths are 2.91 Å. There are a spread of K–O bond distances ranging from 2.80–2.99 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent PHO3 tetrahedra. There are four shorter (2.08 Å) and two longer (2.19 Å) Co–O bond lengths. P5+ is bonded to one H+0.33+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with two equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 48°. The P–H bond length is 1.43 Å. All P–O bond lengths are 1.54 Å. There are two inequivalent H+0.33+ sites. In the first H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one P5+ atom. In the second H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two equivalent H+0.33+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Co2+, and one P5+ atom.
DOI: 10.17188/1747184
title: Materials Data on Li2Zr6MnCl15 by Materials Project

description: Li2Zr6MnCl15 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Li is bonded to six Cl atoms to form LiCl6 octahedra that share corners with two equivalent LiCl6 octahedra, corners with four equivalent ZrMnCl5 octahedra, and edges with four equivalent ZrMnCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.61 Å) and four longer (2.70 Å) Li–Cl bond lengths. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded to one Mn and five Cl atoms to form ZrMnCl5 octahedra that share corners with two equivalent ZrMnCl5 octahedra, corners with four equivalent LiCl6 octahedra, and edges with four equivalent ZrMnCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. The Zr–Mn bond length is 2.46 Å. There are four shorter (2.62 Å) and one longer (2.76 Å) Zr–Cl bond lengths. In the second Zr site, Zr is bonded to one Mn and five Cl atoms to form ZrMnCl5 octahedra that share corners with two equivalent ZrMnCl5 octahedra, edges with two equivalent LiCl6 octahedra, and edges with four ZrMnCl5 octahedra. The corner-sharing octahedral tilt angles are 0°. The Zr–Mn bond length is 2.42 Å. There are four shorter (2.57 Å) and one longer (2.90 Å) Zr–Cl bond lengths. Mn is bonded in an octahedral geometry to six Zr atoms. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a linear geometry to two equivalent Zr atoms. In the second Cl site, Cl is bonded in a square co-planar geometry to two equivalent Li and two equivalent Zr atoms. In the third Cl site, Cl is bonded in an L-shaped geometry to two equivalent Zr atoms. In the fourth Cl site, Cl is bonded in a T-shaped geometry to one Li and two Zr atoms.
DOI: 10.17188/1747185
title: Materials Data on U2Cu(SO11)2 by Materials Project

description: U2Cu(SO10)2O2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two water molecules and one U2Cu(SO10)2 framework. In the U2Cu(SO10)2 framework, U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one CuO6 octahedra, corners with three equivalent SO4 tetrahedra, and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 16°. There are a spread of U–O bond distances ranging from 1.81–2.47 Å. Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent UO7 pentagonal bipyramids. There are a spread of Cu–O bond distances ranging from 2.00–2.18 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with three equivalent UO7 pentagonal bipyramids. There are a spread of S–O bond distances ranging from 1.45–1.50 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one U atom. In the second O site, O is bonded in a distorted linear geometry to one U and one Cu atom. In the third O site, O is bonded in a water-like geometry to two equivalent U atoms. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one U and one S atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one U and one S atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one U and one S atom. In the seventh O site, O is bonded in a single-bond geometry to one S atom. In the eighth O site, O is bonded in an L-shaped geometry to one Cu and one O atom. The O–O bond length is 1.34 Å. In the ninth O site, O is bonded in an L-shaped geometry to one Cu and one O atom. The O–O bond length is 1.34 Å. In the tenth O site, O is bonded in a water-like geometry to two O atoms.
DOI: 10.17188/1747186
title: Materials Data on Mg5Nb(BO4)3 by Materials Project

description: Mg5NbO3(BO3)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 55–68°. There are a spread of Mg–O bond distances ranging from 2.06–2.19 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 55–66°. There are a spread of Mg–O bond distances ranging from 2.03–2.22 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Mg–O bond distances ranging from 2.06–2.19 Å. Nb5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nb–O bond distances ranging from 1.91–2.45 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.42 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.42 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+, one Nb5+, and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mg2+, one Nb5+, and one B3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Mg2+ and one B3+ atom. In the fourth O2- site, O2- is bonded to three Mg2+ and one Nb5+ atom to form distorted OMg3Nb tetrahedra that share corners with three OMg2NbB tetrahedra and edges with two equivalent OMg3Nb tetrahedra. In the fifth O2- site, O2- is bonded to two equivalent Mg2+, one Nb5+, and one B3+ atom to form distorted corner-sharing OMg2NbB tetrahedra. In the sixth O2- site, O2- is bonded to three Mg2+ and one Nb5+ atom to form a mixture of edge and corner-sharing OMg3Nb tetrahedra. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one B3+ atom.
DOI: 10.17188/1747187
title: Materials Data on CdPb3 by Materials Project

description: CdPb3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cd is bonded to twelve Pb atoms to form CdPb12 cuboctahedra that share corners with four equivalent CdPb12 cuboctahedra, edges with eight equivalent CdPb12 cuboctahedra, edges with sixteen equivalent PbCd4Pb8 cuboctahedra, faces with four equivalent CdPb12 cuboctahedra, and faces with eight equivalent PbCd4Pb8 cuboctahedra. There are four shorter (3.40 Å) and eight longer (3.55 Å) Cd–Pb bond lengths. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded to four equivalent Cd and eight Pb atoms to form distorted PbCd4Pb8 cuboctahedra that share corners with twelve equivalent PbCd4Pb8 cuboctahedra, edges with eight equivalent CdPb12 cuboctahedra, edges with eight equivalent PbCd4Pb8 cuboctahedra, faces with four equivalent CdPb12 cuboctahedra, and faces with ten equivalent PbCd4Pb8 cuboctahedra. There are four shorter (3.40 Å) and four longer (3.55 Å) Pb–Pb bond lengths. In the second Pb site, Pb is bonded in a square co-planar geometry to four equivalent Cd and eight equivalent Pb atoms.
DOI: 10.17188/1747188
title: Materials Data on Mg3Si4 by Materials Project

description: Mg3Si4 is Magnesium tetraboride-like structured and 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 3-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.19 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–2.86 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–2.89 Å. In the fourth Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.12 Å. In the fifth Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.11 Å. In the sixth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.04 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.43 Å. In the second Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.39–2.50 Å. In the third Si site, Si is bonded in a 4-coordinate geometry to five Mg and two Si atoms. The Si–Si bond length is 2.46 Å. In the fourth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.46 Å. In the fifth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. In the sixth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. There are one shorter (2.42 Å) and one longer (2.46 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. In the eighth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms.
DOI: 10.17188/1747189
title: Materials Data on MnSN2O4F3 by Materials Project

description: (MnS(OF)3)2N2(NO)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four ammonia molecules; four nitroxyl molecules; and two MnS(OF)3 ribbons oriented in the (1, 0, 0) direction. In each MnS(OF)3 ribbon, there are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to two equivalent O2- and four F1- atoms to form corner-sharing MnO2F4 octahedra. The corner-sharing octahedral tilt angles are 42°. Both Mn–O bond lengths are 2.30 Å. There is two shorter (1.82 Å) and two longer (1.96 Å) Mn–F bond length. In the second Mn3+ site, Mn3+ is bonded to two equivalent O2- and four F1- atoms to form distorted corner-sharing MnO2F4 octahedra. The corner-sharing octahedral tilt angles are 42°. Both Mn–O bond lengths are 2.32 Å. There is two shorter (1.83 Å) and two longer (1.94 Å) Mn–F bond length. S2- is bonded in a distorted trigonal planar geometry to three O2- atoms. There is one shorter (1.44 Å) and two longer (1.46 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn3+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn3+ and one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Mn3+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Mn3+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one Mn3+ atom.
DOI: 10.17188/1747190
title: Materials Data on RbNd(ClO)4 by Materials Project

description: RbNd(OCl)4 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. Rb is bonded in a 8-coordinate geometry to four O and four equivalent Cl atoms. There are two shorter (3.26 Å) and two longer (3.48 Å) Rb–O bond lengths. There are two shorter (3.18 Å) and two longer (3.69 Å) Rb–Cl bond lengths. Nd is bonded in a 6-coordinate geometry to two equivalent O and four Cl atoms. Both Nd–O bond lengths are 2.38 Å. There are two shorter (2.70 Å) and two longer (2.97 Å) Nd–Cl bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Rb and one O atom. The O–O bond length is 1.23 Å. In the second O site, O is bonded in a distorted water-like geometry to one Rb, one Nd, and one Cl atom. The O–Cl bond length is 1.68 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted water-like geometry to one Nd and one O atom. In the second Cl site, Cl is bonded in a distorted trigonal planar geometry to two equivalent Rb and one Nd atom.
DOI: 10.17188/1747191
title: Materials Data on Ho5Mg by Materials Project

description: MgHo5 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Mg is bonded to ten Ho atoms to form distorted MgHo10 cuboctahedra that share corners with four equivalent MgHo10 cuboctahedra, corners with twenty HoHo8Mg4 cuboctahedra, edges with ten HoHo12 cuboctahedra, faces with four equivalent MgHo10 cuboctahedra, and faces with sixteen HoHo12 cuboctahedra. There are a spread of Mg–Ho bond distances ranging from 3.44–3.55 Å. There are five inequivalent Ho sites. In the first Ho site, Ho is bonded to twelve Ho atoms to form HoHo12 cuboctahedra that share corners with eighteen HoHo12 cuboctahedra, edges with eight equivalent MgHo10 cuboctahedra, edges with ten HoHo10Mg2 cuboctahedra, faces with two equivalent MgHo10 cuboctahedra, and faces with eighteen HoHo12 cuboctahedra. There are a spread of Ho–Ho bond distances ranging from 3.44–3.57 Å. In the second Ho site, Ho is bonded to four equivalent Mg and eight Ho atoms to form HoHo8Mg4 cuboctahedra that share corners with four equivalent MgHo10 cuboctahedra, corners with eighteen HoHo12 cuboctahedra, edges with fourteen HoHo12 cuboctahedra, faces with four equivalent MgHo10 cuboctahedra, and faces with sixteen HoHo12 cuboctahedra. There are a spread of Ho–Ho bond distances ranging from 3.44–3.55 Å. In the third Ho site, Ho is bonded to two equivalent Mg and ten Ho atoms to form HoHo10Mg2 cuboctahedra that share corners with eighteen HoHo12 cuboctahedra, edges with eighteen HoHo12 cuboctahedra, faces with six equivalent MgHo10 cuboctahedra, and faces with fourteen HoHo12 cuboctahedra. There are four shorter (3.45 Å) and two longer (3.55 Å) Ho–Ho bond lengths. In the fourth Ho site, Ho is bonded to two equivalent Mg and ten Ho atoms to form HoHo10Mg2 cuboctahedra that share corners with eight equivalent MgHo10 cuboctahedra, corners with twelve HoHo10Mg2 cuboctahedra, an edgeedge with one MgHo10 cuboctahedra, edges with fifteen HoHo12 cuboctahedra, faces with two equivalent MgHo10 cuboctahedra, and faces with eighteen HoHo12 cuboctahedra. There are two shorter (3.52 Å) and two longer (3.55 Å) Ho–Ho bond lengths. In the fifth Ho site, Ho is bonded to two equivalent Mg and ten Ho atoms to form HoHo10Mg2 cuboctahedra that share corners with eight equivalent MgHo10 cuboctahedra, corners with twelve HoHo10Mg2 cuboctahedra, an edgeedge with one MgHo10 cuboctahedra, edges with fifteen HoHo8Mg4 cuboctahedra, faces with two equivalent MgHo10 cuboctahedra, and faces with eighteen HoHo12 cuboctahedra. Both Ho–Ho bond lengths are 3.55 Å.