cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1727621
title: Materials Data on Sr3Sn2S7 by Materials Project

description: Sr3Sn2S7 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 3.04–3.36 Å. In the second Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are four shorter (3.20 Å) and four longer (3.22 Å) Sr–S bond lengths. Sn4+ is bonded to five S2- atoms to form corner-sharing SnS5 trigonal bipyramids. There are a spread of Sn–S bond distances ranging from 2.41–2.94 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Sn4+ atoms. In the second S2- site, S2- is bonded to four Sr2+ and one Sn4+ atom to form distorted SSr4Sn square pyramids that share corners with three equivalent SSr4Sn2 octahedra, corners with eight SSr4Sn square pyramids, an edgeedge with one SSr4Sn2 octahedra, edges with five SSr4Sn square pyramids, and a faceface with one SSr4Sn square pyramid. The corner-sharing octahedra tilt angles range from 7–33°. In the third S2- site, S2- is bonded to four Sr2+ and one Sn4+ atom to form distorted SSr4Sn square pyramids that share corners with two equivalent SSr4Sn2 octahedra, corners with eight SSr4Sn square pyramids, edges with five SSr4Sn square pyramids, a faceface with one SSr4Sn2 octahedra, and a faceface with one SSr4Sn square pyramid. The corner-sharing octahedral tilt angles are 59°. In the fourth S2- site, S2- is bonded to four equivalent Sr2+ and two equivalent Sn4+ atoms to form SSr4Sn2 octahedra that share corners with ten SSr4Sn square pyramids, edges with two equivalent SSr4Sn2 octahedra, edges with two equivalent SSr4Sn square pyramids, and faces with two equivalent SSr4Sn square pyramids.
DOI: 10.17188/1727622
title: Materials Data on Pr2MnNiO6 by Materials Project

description: Pr2NiMnO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.39–2.73 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–27°. There is four shorter (1.94 Å) and two longer (1.95 Å) Mn–O bond length. Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 26–27°. There are two shorter (2.05 Å) and four longer (2.07 Å) Ni–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pr3+, one Mn2+, and one Ni4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Pr3+, one Mn2+, and one Ni4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Pr3+, one Mn2+, and one Ni4+ atom.
DOI: 10.17188/1727623
title: Materials Data on V3(PbO3)4 by Materials Project

description: Pb4(VO4)3 crystallizes in the cubic I-43d space group. The structure is three-dimensional. V+4.67+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All V–O bond lengths are 1.75 Å. Pb+2.50+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.35 Å) and three longer (2.75 Å) Pb–O bond lengths. O2- is bonded in a 1-coordinate geometry to one V+4.67+ and two equivalent Pb+2.50+ atoms.
DOI: 10.17188/1727624
title: Materials Data on CoP2O7 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: 10.6084/m9.figshare.13647686
title: Carbon Monitor: Global daily CO2 emissions from fossil fuel combustion and cement production 2020

description: Carbon Monitor is a near real-time dataset for daily CO2 emissions with global coverage from 6 main sectors (power, industry, ground transportation, aviation, residential and international shipping).Here, we provide the whole year data of 2020, which presents a -5.8% drop of global CO2 emissions in 2020 compared 2019, reveling the impacts of COVID-19.Visit our website for more information: <i>https://carbonmonitor.org</i>
DOI: 10.17188/1727625
title: Materials Data on Li2MnCoO4 by Materials Project

description: Li2MnCoO4 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Li–O bond distances ranging from 2.12–2.27 Å. Mn2+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are four shorter (1.97 Å) and two longer (2.27 Å) Mn–O bond lengths. Co4+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are four shorter (2.00 Å) and two longer (2.15 Å) Co–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co4+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn2+ atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°.
DOI: 10.6084/m9.figshare.13647686.v4
title: Carbon Monitor: Global daily CO2 emissions from fossil fuel combustion and cement production 2020

description: Carbon Monitor is a near real-time dataset for daily CO2 emissions with global coverage from 6 main sectors (power, industry, ground transportation, aviation, residential and international shipping).Here, we provide the whole year data of 2020, which presents a -5.8% drop of global CO2 emissions in 2020 compared 2019, reveling the impacts of COVID-19.Visit our website for more information: <i>https://carbonmonitor.org</i>
DOI: 10.6084/m9.figshare.13647686.v3
title: Carbon Monitor: Global daily CO2 emissions from fossil fuel combustion and cement production 2020

description: Carbon Monitor is a near real-time dataset for daily CO2 emissions with global coverage from 6 main sectors (power, industry, ground transportation, aviation, residential and international shipping).Here, we provide the whole year data of 2020, which presents a -5.8% drop of global CO2 emissions in 2020 compared 2019, reveling the impacts of COVID-19.Visit our website for more information: <i>https://carbonmonitor.org</i>
DOI: 10.17188/1727626
title: Materials Data on K3Ge17 by Materials Project

description: KK2Ge17 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional and consists of eight potassium molecules and one K2Ge17 framework. In the K2Ge17 framework, K is bonded in a 8-coordinate geometry to twenty Ge atoms. There are a spread of K–Ge bond distances ranging from 3.46–3.68 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a body-centered cubic geometry to four equivalent K and four equivalent Ge atoms. All Ge–Ge bond lengths are 2.62 Å. In the second Ge site, Ge is bonded in a 7-coordinate geometry to three equivalent K and four Ge atoms. All Ge–Ge bond lengths are 2.59 Å. In the third Ge site, Ge is bonded in a 6-coordinate geometry to two equivalent K and four Ge atoms. There are two shorter (2.55 Å) and one longer (2.60 Å) Ge–Ge bond lengths.
DOI: 10.17188/1727627
title: Materials Data on Li4TiCo5O12 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: 10.17188/1727629
title: Materials Data on CaNi5H by Materials Project

description: CaNi5H crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ca is bonded in a distorted bent 120 degrees geometry to ten Ni and two equivalent H atoms. There are a spread of Ca–Ni bond distances ranging from 2.84–3.19 Å. Both Ca–H bond lengths are 2.33 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Ca and nine Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.39–2.92 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Ca and nine Ni atoms. All Ni–Ni bond lengths are 2.43 Å. In the third Ni site, Ni is bonded to four equivalent Ca and eight Ni atoms to form distorted NiCa4Ni8 cuboctahedra that share corners with eight equivalent NiCa4Ni8 cuboctahedra, corners with four equivalent HCa2Ni2 tetrahedra, edges with two equivalent NiCa4Ni8 cuboctahedra, an edgeedge with one HCa2Ni2 tetrahedra, faces with two equivalent NiCa4Ni8 cuboctahedra, and faces with two equivalent HCa2Ni2 tetrahedra. All Ni–Ni bond lengths are 2.47 Å. In the fourth Ni site, Ni is bonded in a single-bond geometry to six Ni and one H atom. The Ni–H bond length is 1.56 Å. H is bonded to two equivalent Ca and two equivalent Ni atoms to form HCa2Ni2 tetrahedra that share corners with four equivalent NiCa4Ni8 cuboctahedra, corners with two equivalent HCa2Ni2 tetrahedra, an edgeedge with one NiCa4Ni8 cuboctahedra, and faces with two equivalent NiCa4Ni8 cuboctahedra.
DOI: 10.17188/1727630
title: Materials Data on ZrTe7SeCl6 by Materials Project

description: ZrTe3SeCl6(Te)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of sixteen tellurium molecules and four ZrTe3SeCl6 clusters. In each ZrTe3SeCl6 cluster, Zr4+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Zr–Cl bond distances ranging from 2.45–2.52 Å. There are three inequivalent Te+0.57+ sites. In the first Te+0.57+ site, Te+0.57+ is bonded in a single-bond geometry to one Cl1- atom. The Te–Cl bond length is 3.26 Å. In the second Te+0.57+ site, Te+0.57+ is bonded in a distorted single-bond geometry to one Se2- atom. The Te–Se bond length is 2.55 Å. In the third Te+0.57+ site, Te+0.57+ is bonded in a distorted linear geometry to one Se2- and one Cl1- atom. The Te–Se bond length is 2.59 Å. The Te–Cl bond length is 3.27 Å. Se2- is bonded in a 2-coordinate geometry to two Te+0.57+ atoms. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr4+ and one Te+0.57+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr4+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Zr4+ and one Te+0.57+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr4+ atom.
DOI: 10.17188/1727631
title: Materials Data on LaIn2Cl5 by Materials Project

description: LaIn2Cl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. La3+ is bonded to seven Cl1- atoms to form distorted edge-sharing LaCl7 pentagonal bipyramids. There are a spread of La–Cl bond distances ranging from 2.82–2.92 Å. In1+ is bonded in a 5-coordinate geometry to five Cl1- atoms. There are a spread of In–Cl bond distances ranging from 3.23–3.33 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one La3+ and two equivalent In1+ atoms. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent La3+ atoms. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to one La3+ and four equivalent In1+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one La3+ and four equivalent In1+ atoms.
DOI: 10.17188/1727632
title: Materials Data on Zn2Fe(PO6)2 by Materials Project

description: FeZn2(PO6)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.80–1.92 Å. Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra and corners with four equivalent PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.93–2.03 Å. P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with four equivalent ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Zn and one P atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom. In the fourth O site, O is bonded in a trigonal planar geometry to two equivalent Zn and one P atom. In the fifth O site, O is bonded in a single-bond geometry to one Fe atom. In the sixth O site, O is bonded in a single-bond geometry to one Fe atom.
DOI: 10.17188/1727633
title: Materials Data on TaBe2Os by Materials Project

description: Be2TaOs crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Be2TaOs ribbons oriented in the (1, 0, 0) direction. Be is bonded in a linear geometry to one Ta and one Os atom. The Be–Ta bond length is 2.48 Å. The Be–Os bond length is 2.13 Å. Ta is bonded in a linear geometry to two equivalent Be atoms. Os is bonded in a linear geometry to two equivalent Be atoms.
DOI: 10.17188/1727634
title: Materials Data on KBa2Bi2O9 by Materials Project

description: KBa2Bi2O9 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. K is bonded to twelve O atoms to form KO12 cuboctahedra that share corners with six equivalent KO12 cuboctahedra, corners with six equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with six equivalent BiO6 octahedra. There are six shorter (3.00 Å) and six longer (3.22 Å) K–O bond lengths. Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with three equivalent KO12 cuboctahedra, corners with nine equivalent BaO12 cuboctahedra, faces with three equivalent KO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, and faces with five equivalent BiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.95–3.32 Å. Bi is bonded to six O atoms to form BiO6 octahedra that share corners with three equivalent BiO6 octahedra, faces with three equivalent KO12 cuboctahedra, and faces with five equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–O bond lengths are 2.12 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to two equivalent K, two equivalent Ba, and two equivalent Bi atoms. In the second O site, O is bonded in a distorted single-bond geometry to one K, three equivalent Ba, and one Bi atom.
DOI: 10.17188/1727635
title: Materials Data on SrNb5Se8 by Materials Project

description: SrNb5Se8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sr2+ is bonded in a distorted q6 geometry to ten Se2- atoms. There are a spread of Sr–Se bond distances ranging from 3.22–3.48 Å. There are three inequivalent Nb+2.80+ sites. In the first Nb+2.80+ site, Nb+2.80+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing NbSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are four shorter (2.65 Å) and two longer (2.68 Å) Nb–Se bond lengths. In the second Nb+2.80+ site, Nb+2.80+ is bonded to six Se2- atoms to form a mixture of distorted edge, corner, and face-sharing NbSe6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Nb–Se bond distances ranging from 2.53–2.87 Å. In the third Nb+2.80+ site, Nb+2.80+ is bonded to six Se2- atoms to form a mixture of distorted edge, corner, and face-sharing NbSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Nb–Se bond distances ranging from 2.58–2.84 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to one Sr2+ and four Nb+2.80+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Nb+2.80+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three equivalent Nb+2.80+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Nb+2.80+ atoms.
DOI: 10.17188/1727636
title: Materials Data on CsDy2Cl7 by Materials Project

description: CsDy2Cl7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.59–3.86 Å. There are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to seven Cl1- atoms to form a mixture of distorted edge and face-sharing DyCl7 pentagonal bipyramids. There are a spread of Dy–Cl bond distances ranging from 2.71–2.80 Å. In the second Dy3+ site, Dy3+ is bonded to seven Cl1- atoms to form a mixture of distorted edge and face-sharing DyCl7 pentagonal bipyramids. There are a spread of Dy–Cl bond distances ranging from 2.71–2.75 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two Dy3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Cs1+ and two Dy3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Cs1+ and two Dy3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted water-like geometry to two equivalent Cs1+ and two Dy3+ atoms.
DOI: 10.17188/1727637
title: Materials Data on Al2Mo3 by Materials Project

description: Mo3Al2 is beta Plutonium-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Mo sites. In the first Mo site, Mo is bonded in a 3-coordinate geometry to four Mo and five Al atoms. There are a spread of Mo–Mo bond distances ranging from 2.54–2.78 Å. There are a spread of Mo–Al bond distances ranging from 2.70–3.20 Å. In the second Mo site, Mo is bonded in a 4-coordinate geometry to three Mo and five Al atoms. There are a spread of Mo–Mo bond distances ranging from 2.76–2.94 Å. There are a spread of Mo–Al bond distances ranging from 2.66–3.00 Å. In the third Mo site, Mo is bonded in a 2-coordinate geometry to three Mo and eight Al atoms. There are a spread of Mo–Mo bond distances ranging from 2.61–2.96 Å. There are a spread of Mo–Al bond distances ranging from 2.69–3.41 Å. In the fourth Mo site, Mo is bonded in a 11-coordinate geometry to five Mo and six Al atoms. There are one shorter (2.57 Å) and one longer (2.75 Å) Mo–Mo bond lengths. There are a spread of Mo–Al bond distances ranging from 2.72–3.00 Å. In the fifth Mo site, Mo is bonded in a 10-coordinate geometry to four Mo and six Al atoms. There are a spread of Mo–Al bond distances ranging from 2.66–2.89 Å. In the sixth Mo site, Mo is bonded in a 11-coordinate geometry to five Mo and six Al atoms. There are a spread of Mo–Al bond distances ranging from 2.68–3.06 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to eight Mo and four Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–2.96 Å. In the second Al site, Al is bonded to ten Mo and two Al atoms to form a mixture of distorted face and corner-sharing AlAl2Mo10 cuboctahedra. The Al–Al bond length is 2.71 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to ten Mo and two Al atoms. The Al–Al bond length is 2.69 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to eight Mo and four Al atoms. The Al–Al bond length is 2.97 Å.