cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1759750
title: Materials Data on MgZn by Materials Project

description: MgZn crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg and four Zn atoms to form MgMg8Zn4 cuboctahedra that share corners with six equivalent MgMg8Zn4 cuboctahedra, corners with twelve ZnMg6Zn6 cuboctahedra, edges with six ZnMg6Zn6 cuboctahedra, faces with four equivalent MgMg8Zn4 cuboctahedra, and faces with four ZnMg6Zn6 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.01–3.05 Å. All Mg–Zn bond lengths are 3.04 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Mg and six Zn atoms. There are two shorter (2.81 Å) and four longer (2.94 Å) Mg–Zn bond lengths. In the third Mg site, Mg is bonded in a 12-coordinate geometry to four equivalent Mg and four Zn atoms. There are two shorter (2.83 Å) and two longer (2.88 Å) Mg–Zn bond lengths. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded to six Mg and six Zn atoms to form distorted ZnMg6Zn6 cuboctahedra that share corners with six equivalent MgMg8Zn4 cuboctahedra, corners with twelve ZnMg6Zn6 cuboctahedra, edges with three equivalent MgMg8Zn4 cuboctahedra, edges with three equivalent ZnMg4Zn8 cuboctahedra, faces with two equivalent MgMg8Zn4 cuboctahedra, and faces with six ZnMg6Zn6 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.81–3.05 Å. In the second Zn site, Zn is bonded to four Mg and eight Zn atoms to form distorted ZnMg4Zn8 cuboctahedra that share corners with six equivalent MgMg8Zn4 cuboctahedra, corners with twelve ZnMg6Zn6 cuboctahedra, edges with three equivalent MgMg8Zn4 cuboctahedra, edges with three equivalent ZnMg6Zn6 cuboctahedra, faces with two equivalent MgMg8Zn4 cuboctahedra, and faces with six ZnMg6Zn6 cuboctahedra. There are four shorter (2.94 Å) and two longer (3.05 Å) Zn–Zn bond lengths. In the third Zn site, Zn is bonded in a 12-coordinate geometry to four Mg and six Zn atoms.
DOI: 10.5066/p9c3n5vv
title: USGS National and Global Oil and Gas Assessment Project - Northern Alaska Province, Western North Slope Assessment Unit Boundaries and Assessment Input Data Forms

description: This data release contains the boundaries of assessment units and input data for the assessment of undiscovered oil and gas resources of strata older than the Torok Formation of the Western North Slope in the Northern Alaska province. The Assessment Unit is the fundamental unit used in the National Assessment Project for the assessment of undiscovered oil and gas resources. The Assessment Unit is defined within the context of the higher-level Total Petroleum System. The Assessment Unit is shown herein as a geographic boundary interpreted, defined, and mapped by the geologist responsible for the province and incorporates a set of known or postulated oil and (or) gas accumulations sharing similar geologic, geographic, and temporal properties within the Total Petroleum System, such as source rock, timing, migration pathways, trapping mechanism, and hydrocarbon type. The Assessment Unit boundary is defined geologically as the limits of the geologic elements that define the Assessment Unit, such as limits of reservoir rock, geologic structures, source rock, and seal lithologies. The only exceptions to this are Assessment Units that border the Federal-State water boundary. In these cases, the Federal-State water boundary forms part of the Assessment Unit boundary. Methodology of assessments is documented in USGS Data Series 547 for continuous assessments (https://pubs.usgs.gov/ds/547) and USGS DDS69-D, Chapter 21 for conventional assessments (https://pubs.usgs.gov/dds/dds-069/dds-069-d/REPORTS/69_D_CH_21.pdf). See supplemental information for a detailed list of files included this data release.
DOI: 10.17188/1759751
title: Materials Data on Li2NbCo3O8 by Materials Project

description: Li2NbCo3O8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent NbO6 octahedra and corners with nine equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 57–60°. There are three shorter (1.99 Å) and one longer (2.12 Å) Li–O bond lengths. Nb5+ is bonded to six equivalent O2- atoms to form NbO6 octahedra that share corners with six equivalent LiO4 tetrahedra and edges with six equivalent CoO6 octahedra. All Nb–O bond lengths are 2.03 Å. Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent NbO6 octahedra, and edges with four equivalent CoO6 octahedra. There are two shorter (2.00 Å) and four longer (2.06 Å) Co–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, one Nb5+, and two equivalent Co3+ atoms to form distorted OLiNbCo2 trigonal pyramids that share corners with three equivalent OLiCo3 tetrahedra, corners with nine equivalent OLiNbCo2 trigonal pyramids, an edgeedge with one OLiCo3 tetrahedra, and edges with two equivalent OLiNbCo2 trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+ and three equivalent Co3+ atoms to form distorted OLiCo3 tetrahedra that share corners with three equivalent OLiCo3 tetrahedra, corners with nine equivalent OLiNbCo2 trigonal pyramids, and edges with three equivalent OLiNbCo2 trigonal pyramids.
DOI: 10.5517/ccdc.csd.cc258xjx
title: CCDC 2004569: Experimental Crystal Structure Determination

description: Related Article: Tuhin Patra, Mowpriya Das, Constantin G. Daniliuc, Frank Glorius|2021|Nat. Catal.|4|54|doi:10.1038/s41929-020-00553-2
DOI: 10.5517/ccdc.csd.cc258xky
title: CCDC 2004570: Experimental Crystal Structure Determination

description: Related Article: Tuhin Patra, Mowpriya Das, Constantin G. Daniliuc, Frank Glorius|2021|Nat. Catal.|4|54|doi:10.1038/s41929-020-00553-2
DOI: 10.5517/ccdc.csd.cc253wdl
title: CCDC 1999729: Experimental Crystal Structure Determination

description: Related Article: Shweta P. Yelgaonkar, Gonzalo Campillo-Alvarado, Leonard R. MacGillivray|2020|J.Am.Chem.Soc.|142|20772|doi:10.1021/jacs.0c09732
DOI: 10.17188/1759752
title: Materials Data on TmPaO4 by Materials Project

description: PaTmO4 is Fluorite-derived structured and crystallizes in the tetragonal P4/mmm 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. Tm3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Tm–O bond lengths are 2.34 Å. O2- is bonded to two equivalent Pa5+ and two equivalent Tm3+ atoms to form a mixture of edge and corner-sharing OTm2Pa2 tetrahedra.
DOI: 10.17188/1759754
title: Materials Data on Li3Co13O5F19 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: 10.17188/1759755
title: Materials Data on Ca3CoRhO6 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: 10.5517/ccdc.csd.cc8dtr6
title: CCDC 250658: Experimental Crystal Structure Determination

description: Related Article: Vahid Amani, Masoud Rafizadeh|2021|J.Mol.Struct.|1229|129834|doi:10.1016/j.molstruc.2020.129834
DOI: 10.17188/1759756
title: Materials Data on Na5Tm4Si4O16F by Materials Project

description: Na5Tm4Si4O16F crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.82 Å. In the second Na1+ site, Na1+ is bonded in a distorted q6 geometry to eight O2- and two equivalent F1- atoms. There are four shorter (2.57 Å) and four longer (2.76 Å) Na–O bond lengths. Both Na–F bond lengths are 2.70 Å. Tm3+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of Tm–O bond distances ranging from 2.24–2.51 Å. The Tm–F bond length is 2.49 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two equivalent Tm3+, one Si4+, and one F1- atom. The O–F bond length is 2.72 Å. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Tm3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Na1+, one Tm3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two equivalent Tm3+, one Si4+, and one F1- atom. The O–F bond length is 2.64 Å. F1- is bonded in a 6-coordinate geometry to two equivalent Na1+, four equivalent Tm3+, and eight O2- atoms.
DOI: 10.17188/1759757
title: Materials Data on Tb2AlCu by Materials Project

description: Tb2CuAl is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Tb is bonded in a body-centered cubic geometry to four equivalent Cu and four equivalent Al atoms. All Tb–Cu bond lengths are 3.03 Å. All Tb–Al bond lengths are 3.13 Å. Cu is bonded in a body-centered cubic geometry to eight equivalent Tb atoms. Al is bonded in a body-centered cubic geometry to eight equivalent Tb atoms.
DOI: 10.17188/1759759
title: Materials Data on Ca4GaSn3 by Materials Project

description: Ca4GaSn3 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a 5-coordinate geometry to one Ga and six Sn atoms. The Ca–Ga bond length is 3.21 Å. There are four shorter (3.29 Å) and two longer (3.47 Å) Ca–Sn bond lengths. In the second Ca site, Ca is bonded in a 7-coordinate geometry to two equivalent Ga and five Sn atoms. Both Ca–Ga bond lengths are 3.38 Å. There are one shorter (3.24 Å) and four longer (3.30 Å) Ca–Sn bond lengths. In the third Ca site, Ca is bonded in a 7-coordinate geometry to four equivalent Ga and three Sn atoms. All Ca–Ga bond lengths are 3.29 Å. There are one shorter (3.23 Å) and two longer (3.36 Å) Ca–Sn bond lengths. In the fourth Ca site, Ca is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Ca–Sn bond distances ranging from 3.28–3.45 Å. Ga is bonded in a 9-coordinate geometry to seven Ca and two equivalent Sn atoms. Both Ga–Sn bond lengths are 2.84 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to seven Ca and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.92 Å. In the second Sn site, Sn is bonded in a 9-coordinate geometry to seven Ca and two equivalent Sn atoms. In the third Sn site, Sn is bonded in a 9-coordinate geometry to seven Ca and two equivalent Ga atoms.
DOI: 10.17188/1759760
title: Materials Data on Sn2N2O by Materials Project

description: Sn2N2O is beta indium sulfide-derived structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are three inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four equivalent N3- and two equivalent O2- atoms to form SnN4O2 octahedra that share corners with four equivalent SnN4 tetrahedra and edges with six SnN4O2 octahedra. All Sn–N bond lengths are 2.21 Å. Both Sn–O bond lengths are 2.12 Å. In the second Sn4+ site, Sn4+ is bonded to four N3- and two equivalent O2- atoms to form SnN4O2 octahedra that share corners with four equivalent SnN4 tetrahedra and edges with six SnN4O2 octahedra. There are a spread of Sn–N bond distances ranging from 2.20–2.22 Å. Both Sn–O bond lengths are 2.13 Å. In the third Sn4+ site, Sn4+ is bonded to four N3- atoms to form corner-sharing SnN4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are two shorter (2.10 Å) and two longer (2.12 Å) Sn–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four Sn4+ atoms to form a mixture of distorted corner and edge-sharing NSn4 trigonal pyramids. In the second N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to four Sn4+ atoms. O2- is bonded in a distorted trigonal non-coplanar geometry to three Sn4+ atoms.
DOI: 10.17188/1759761
title: Materials Data on SrV4O10 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: 10.17188/1759763
title: Materials Data on ZrTiTc2 by Materials Project

description: ZrTiTc2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two ZrTiTc2 ribbons oriented in the (1, 0, 0) direction. Zr2+ is bonded in a linear geometry to two equivalent Tc3- atoms. Both Zr–Tc bond lengths are 2.31 Å. Ti4+ is bonded in a linear geometry to two equivalent Tc3- atoms. Both Ti–Tc bond lengths are 2.17 Å. Tc3- is bonded in a linear geometry to one Zr2+ and one Ti4+ atom.
DOI: 10.17188/1759764
title: Materials Data on Ac2TlSn by Materials Project

description: Ac2TlSn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ac is bonded in a body-centered cubic geometry to four equivalent Tl and four equivalent Sn atoms. All Ac–Tl bond lengths are 3.56 Å. All Ac–Sn bond lengths are 3.56 Å. Tl is bonded in a body-centered cubic geometry to eight equivalent Ac atoms. Sn is bonded in a body-centered cubic geometry to eight equivalent Ac atoms.
DOI: 10.17188/1759765
title: Materials Data on HfTiTc2 by Materials Project

description: HfTiTc2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two HfTiTc2 ribbons oriented in the (1, 0, 0) direction. Hf4+ is bonded in a linear geometry to two equivalent Tc3- atoms. Both Hf–Tc bond lengths are 2.34 Å. Ti2+ is bonded in a linear geometry to two equivalent Tc3- atoms. Both Ti–Tc bond lengths are 2.17 Å. Tc3- is bonded in a linear geometry to one Hf4+ and one Ti2+ atom.
DOI: 10.17188/1759766
title: Materials Data on TlCdHg2 by Materials Project

description: Hg2CdTl crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Hg2CdTl ribbons oriented in the (0, 1, 0) direction. Hg is bonded in a linear geometry to one Cd and one Tl atom. The Hg–Cd bond length is 3.11 Å. The Hg–Tl bond length is 3.27 Å. Cd is bonded in a linear geometry to two equivalent Hg atoms. Tl is bonded in a linear geometry to two equivalent Hg atoms.
DOI: 10.17188/1759767
title: Materials Data on Hf2CuMo by Materials Project

description: Hf2MoCu crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Hf2MoCu ribbons oriented in the (1, 0, 0) direction. Hf is bonded in a linear geometry to one Mo and one Cu atom. The Hf–Mo bond length is 2.37 Å. The Hf–Cu bond length is 2.67 Å. Mo is bonded in a linear geometry to two equivalent Hf atoms. Cu is bonded in a linear geometry to two equivalent Hf atoms.
DOI: 10.17188/1759769
title: Materials Data on NaLi5Fe2P2(CO7)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: 10.17188/1759770
title: Materials Data on Ce2Ge5Ir3 by Materials Project

description: Ce2Ir3Ge5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Ce is bonded in a 1-coordinate geometry to seven Ir and ten Ge atoms. There are a spread of Ce–Ir bond distances ranging from 3.14–3.57 Å. There are a spread of Ce–Ge bond distances ranging from 3.01–3.36 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 6-coordinate geometry to four equivalent Ce and six Ge atoms. There are four shorter (2.54 Å) and two longer (2.65 Å) Ir–Ge bond lengths. In the second Ir site, Ir is bonded in a 10-coordinate geometry to five equivalent Ce and five Ge atoms. There are a spread of Ir–Ge bond distances ranging from 2.41–2.54 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to four equivalent Ce and four equivalent Ir atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Ce, three Ir, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.69 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Ce, three Ir, and two equivalent Ge atoms.
DOI: 10.17188/1759771
title: Materials Data on K3CoPCO7 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: 10.17188/1759772
title: Materials Data on BaInGa by Materials Project

description: BaInGa crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba is bonded in a 12-coordinate geometry to six equivalent In and six equivalent Ga atoms. There are a spread of Ba–In bond distances ranging from 3.48–3.89 Å. There are a spread of Ba–Ga bond distances ranging from 3.45–3.79 Å. In is bonded in a 10-coordinate geometry to six equivalent Ba, one In, and three equivalent Ga atoms. The In–In bond length is 3.08 Å. There are two shorter (2.97 Å) and one longer (3.02 Å) In–Ga bond lengths. Ga is bonded in a 10-coordinate geometry to six equivalent Ba, three equivalent In, and one Ga atom. The Ga–Ga bond length is 2.80 Å.
DOI: 10.17188/1759773
title: Materials Data on CeCoSi3 by Materials Project

description: CeCoSi3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ce3+ is bonded to twelve Si+1.33- atoms to form a mixture of edge, face, and corner-sharing CeSi12 cuboctahedra. There are a spread of Ce–Si bond distances ranging from 2.99–3.21 Å. Co1+ is bonded in a 5-coordinate geometry to five Si+1.33- atoms. There are one shorter (2.25 Å) and four longer (2.26 Å) Co–Si bond lengths. There are two inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to four equivalent Ce3+, one Co1+, and four equivalent Si+1.33- atoms. All Si–Si bond lengths are 2.58 Å. In the second Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to four equivalent Ce3+, two equivalent Co1+, and two equivalent Si+1.33- atoms.
DOI: 10.17188/1759774
title: Materials Data on LiPd2Au by Materials Project

description: LiPd2Au is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a distorted body-centered cubic geometry to eight equivalent Pd and six equivalent Au atoms. All Li–Pd bond lengths are 2.74 Å. All Li–Au bond lengths are 3.16 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Au atoms. All Pd–Au bond lengths are 2.74 Å. Au is bonded in a 8-coordinate geometry to six equivalent Li and eight equivalent Pd atoms.
DOI: 10.17188/1759775
title: Materials Data on Ga2NiRu by Materials Project

description: RuNiGa2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ru is bonded in a body-centered cubic geometry to six equivalent Ni and eight equivalent Ga atoms. All Ru–Ni bond lengths are 2.98 Å. All Ru–Ga bond lengths are 2.58 Å. Ni is bonded in a distorted body-centered cubic geometry to six equivalent Ru and eight equivalent Ga atoms. All Ni–Ga bond lengths are 2.58 Å. Ga is bonded in a body-centered cubic geometry to four equivalent Ru and four equivalent Ni atoms.
DOI: 10.17188/1759776
title: Materials Data on YTaBi2O7 by Materials Project

description: Bi2YTaO7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with two equivalent YO6 octahedra, corners with four equivalent TaO6 octahedra, and edges with two equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are two shorter (2.26 Å) and four longer (2.33 Å) Y–O bond lengths. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four equivalent YO6 octahedra, and corners with four equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–62°. There is two shorter (1.94 Å) and four longer (2.02 Å) Ta–O bond length. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four equivalent TaO6 octahedra, and edges with two equivalent YO6 octahedra. The corner-sharing octahedra tilt angles range from 62–68°. There are two shorter (2.32 Å) and four longer (2.46 Å) Bi–O bond lengths. In the second Bi3+ site, Bi3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.40–2.74 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form OBi4 tetrahedra that share corners with six OBi4 tetrahedra and an edgeedge with one OY2Bi2 tetrahedra. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded to two equivalent Y3+ and two equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OY2Bi2 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Y3+, one Ta5+, and two Bi3+ atoms.