cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1709979
title: Materials Data on HoCO4 by Materials Project

description: HoCO4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ho is bonded in a 8-coordinate geometry to nine O atoms. There are a spread of Ho–O bond distances ranging from 2.20–2.88 Å. C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.28–1.32 Å. There are four inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two equivalent Ho atoms. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent Ho and one C atom. In the third O site, O is bonded in a distorted single-bond geometry to three equivalent Ho and one C atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent Ho and one C atom.
DOI: 10.17188/1709980
title: Materials Data on K3Rb by Materials Project

description: RbK3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb is bonded in a body-centered cubic geometry to eight equivalent K atoms. All Rb–K bond lengths are 4.69 Å. There are two inequivalent K sites. In the first K site, K is bonded in a body-centered cubic geometry to four equivalent Rb and four equivalent K atoms. All K–K bond lengths are 4.69 Å. In the second K site, K is bonded in a body-centered cubic geometry to eight equivalent K atoms.
DOI: 10.17188/1709981
title: Materials Data on LiNdBO4 by Materials Project

description: LiNdBO4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Li is bonded in a distorted square co-planar geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.90–2.12 Å. Nd is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.67 Å. B is bonded in a tetrahedral geometry to four O atoms. There are a spread of B–O bond distances ranging from 1.45–1.50 Å. There are four inequivalent O sites. In the first O site, O is bonded to one Li, two equivalent Nd, and one B atom to form distorted OLiNd2B trigonal pyramids that share corners with three equivalent OLi2NdB tetrahedra, corners with two equivalent OLiNd2B trigonal pyramids, and an edgeedge with one OLi2NdB tetrahedra. In the second O site, O is bonded in a 1-coordinate geometry to two equivalent Nd and one B atom. In the third O site, O is bonded in a 2-coordinate geometry to one Li, two equivalent Nd, and one B atom. In the fourth O site, O is bonded to two equivalent Li, one Nd, and one B atom to form distorted OLi2NdB tetrahedra that share corners with two equivalent OLi2NdB tetrahedra, corners with three equivalent OLiNd2B trigonal pyramids, and an edgeedge with one OLiNd2B trigonal pyramid.
DOI: 10.17188/1709982
title: Materials Data on Na3OsN2 by Materials Project

description: Na3OsN2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four N3- atoms to form a mixture of distorted edge and corner-sharing NaN4 trigonal pyramids. There are a spread of Na–N bond distances ranging from 2.46–2.52 Å. In the second Na1+ site, Na1+ is bonded in a water-like geometry to two N3- atoms. There are one shorter (2.46 Å) and one longer (2.57 Å) Na–N bond lengths. In the third Na1+ site, Na1+ is bonded to four N3- atoms to form a mixture of distorted edge and corner-sharing NaN4 tetrahedra. There are a spread of Na–N bond distances ranging from 2.61–2.67 Å. Os3+ is bonded in a bent 150 degrees geometry to two N3- atoms. There is one shorter (1.78 Å) and one longer (1.79 Å) Os–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to five Na1+ and one Os3+ atom to form a mixture of distorted edge and corner-sharing NNa5Os octahedra. The corner-sharing octahedral tilt angles are 59°. In the second N3- site, N3- is bonded to five Na1+ and one Os3+ atom to form a mixture of distorted edge and corner-sharing NNa5Os pentagonal pyramids. The corner-sharing octahedra tilt angles range from 41–75°.
DOI: 10.17188/1709983
title: Materials Data on KVNiOF6 by Materials Project

description: KVNiOF6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. K1+ is bonded to two equivalent O2- and six F1- atoms to form KO2F6 hexagonal bipyramids that share edges with two equivalent KO2F6 hexagonal bipyramids, edges with two equivalent VF6 octahedra, and edges with four equivalent NiF6 octahedra. Both K–O bond lengths are 2.62 Å. There are two shorter (2.71 Å) and four longer (2.74 Å) K–F bond lengths. V5+ is bonded to six F1- atoms to form VF6 octahedra that share corners with two equivalent VF6 octahedra, corners with four equivalent NiF6 octahedra, and edges with two equivalent KO2F6 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 35–39°. There is four shorter (1.95 Å) and two longer (2.00 Å) V–F bond length. Ni2+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with two equivalent NiF6 octahedra, corners with four equivalent VF6 octahedra, and edges with four equivalent KO2F6 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–42°. There are two shorter (2.03 Å) and four longer (2.06 Å) Ni–F bond lengths. O2- is bonded in a distorted L-shaped geometry to two equivalent K1+ and one F1- atom. The O–F bond length is 2.90 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Ni2+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent V5+ and one O2- atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one K1+, one V5+, and one Ni2+ atom.
DOI: 10.17188/1709984
title: Materials Data on Cd3Ga2(GeO4)3 by Materials Project

description: Cd3Ga2Ge3O12 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Cd2+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.38 Å) and four longer (2.56 Å) Cd–O bond lengths. Ga3+ is bonded to six equivalent O2- atoms to form GaO6 octahedra that share corners with six equivalent GeO4 tetrahedra. All Ga–O bond lengths are 2.01 Å. Ge4+ is bonded to four equivalent O2- atoms to form GeO4 tetrahedra that share corners with four equivalent GaO6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Ge–O bond lengths are 1.79 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Cd2+, one Ga3+, and one Ge4+ atom.
DOI: 10.17188/1709985
title: Materials Data on BaGdFe4O7 by Materials Project

description: BaGdFe4O7 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.34 Å. Gd3+ is bonded to six O2- atoms to form GdO6 octahedra that share corners with twelve FeO4 tetrahedra. There are a spread of Gd–O bond distances ranging from 2.28–2.41 Å. There are three inequivalent Fe+2.25+ sites. In the first Fe+2.25+ site, Fe+2.25+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent GdO6 octahedra and corners with six FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Fe–O bond distances ranging from 1.90–1.93 Å. In the second Fe+2.25+ site, Fe+2.25+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent GdO6 octahedra and corners with six FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of Fe–O bond distances ranging from 1.99–2.09 Å. In the third Fe+2.25+ site, Fe+2.25+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent GdO6 octahedra and corners with six FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Fe–O bond distances ranging from 2.00–2.11 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Fe+2.25+ atoms to form corner-sharing OFe4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Gd3+, and two equivalent Fe+2.25+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, one Gd3+, and two Fe+2.25+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, one Gd3+, and two Fe+2.25+ atoms. In the fifth O2- site, O2- is bonded to one Ba2+, one Gd3+, and two Fe+2.25+ atoms to form distorted OBaGdFe2 trigonal pyramids that share corners with two equivalent OFe4 tetrahedra, a cornercorner with one OBaGdFe2 trigonal pyramid, and an edgeedge with one OBaGdFe2 trigonal pyramid.
DOI: 10.17188/1709986
title: Materials Data on Li3Mn2P2(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: 10.17188/1709987
title: Materials Data on Ca2MgZn by Materials Project

description: Ca2MgZn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ca2MgZn ribbons oriented in the (0, 1, 0) direction. Ca is bonded in a linear geometry to one Mg and one Zn atom. The Ca–Mg bond length is 3.62 Å. The Ca–Zn bond length is 3.33 Å. Mg is bonded in a linear geometry to two equivalent Ca atoms. Zn is bonded in a linear geometry to two equivalent Ca atoms.
DOI: 10.17188/1709988
title: Materials Data on Cd3Ir by Materials Project

description: IrCd3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ir is bonded to twelve equivalent Cd atoms to form IrCd12 cuboctahedra that share corners with twelve equivalent IrCd12 cuboctahedra, edges with twenty-four equivalent CdCd8Ir4 cuboctahedra, faces with six equivalent IrCd12 cuboctahedra, and faces with twelve equivalent CdCd8Ir4 cuboctahedra. All Ir–Cd bond lengths are 2.98 Å. Cd is bonded to four equivalent Ir and eight equivalent Cd atoms to form distorted CdCd8Ir4 cuboctahedra that share corners with twelve equivalent CdCd8Ir4 cuboctahedra, edges with eight equivalent IrCd12 cuboctahedra, edges with sixteen equivalent CdCd8Ir4 cuboctahedra, faces with four equivalent IrCd12 cuboctahedra, and faces with fourteen equivalent CdCd8Ir4 cuboctahedra. All Cd–Cd bond lengths are 2.98 Å.
DOI: 10.17188/1709989
title: Materials Data on Sr2MnClO3 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: 10.17188/1709990
title: Materials Data on GeNCl3 by Materials Project

description: N2(GeCl3)2 is Ammonia-derived structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three ammonia molecules and three trichlorogermane molecules.
DOI: 10.17188/1709991
title: Materials Data on In4CN4 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: 10.17188/1709992
title: Materials Data on Ba2LaNb(CuO4)2 by Materials Project

description: LaBa2NbCu2O8 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with eight equivalent BaO12 cuboctahedra, faces with five equivalent BaO12 cuboctahedra, faces with four equivalent NbO6 octahedra, and faces with four equivalent CuO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.86–3.26 Å. La3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.54 Å) and four longer (2.55 Å) La–O bond lengths. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four equivalent NbO6 octahedra, corners with two equivalent CuO5 square pyramids, and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 13°. There are two shorter (1.99 Å) and four longer (2.02 Å) Nb–O bond lengths. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one NbO6 octahedra, corners with four equivalent CuO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.01 Å) and one longer (2.35 Å) Cu–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+, one Nb5+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Cu2+ atoms.
DOI: 10.6084/m9.figshare.13083662
title: Data supporting: The thermal tolerance of photosynthetic tissues: a global systematic review and agenda for future research

description: Dataset supporting a broad systematic review of studies of thermal tolerance in land plants. The dataset contains information from the articles that met inclusion criteria from a systematic review of &gt;21,000 papers. The papers were screened and retained if these were investigations into tolerance of leaves or leaf-buds of angiosperms and gymnosperms exposed to potentially damaging high or low temperature events as distinct from growth conditions. We recorded meta-data of the reference, authors, title, journal, publication year and extracted data for each use of technique to measure thermal tolerance of photosynthetic tissues. A key to the type of extracted data is provided in the dataset and further information will be available in the published article and its supporting information.
DOI: 10.17188/1709993
title: Materials Data on LiHfAu2 by Materials Project

description: LiHfAu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Li–Au bond lengths are 2.85 Å. Hf is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Hf–Au bond lengths are 2.85 Å. Au is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Hf atoms.
DOI: 10.6084/m9.figshare.13083662.v1
title: Data supporting: The thermal tolerance of photosynthetic tissues: a global systematic review and agenda for future research

description: Dataset supporting a broad systematic review of studies of thermal tolerance in land plants. The dataset contains information from the articles that met inclusion criteria from a systematic review of &gt;21,000 papers. The papers were screened and retained if these were investigations into tolerance of leaves or leaf-buds of angiosperms and gymnosperms exposed to potentially damaging high or low temperature events as distinct from growth conditions. We recorded meta-data of the reference, authors, title, journal, publication year and extracted data for each use of technique to measure thermal tolerance of photosynthetic tissues. A key to the type of extracted data is provided in the dataset and further information will be available in the published article and its supporting information.
DOI: 10.17188/1709994
title: Materials Data on Li3V(BO3)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: 10.17188/1709995
title: Materials Data on NiTe6O13 by Materials Project

description: NiTe6O13 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ni2+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.07 Å) and three longer (2.19 Å) Ni–O bond lengths. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–2.20 Å. In the second Te4+ site, Te4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.59 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ni2+ and two equivalent Te4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ni2+ and two equivalent Te4+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Te4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Te4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Te4+ atoms.
DOI: 10.17188/1709996
title: Materials Data on BaP4(W2O7)8 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: 10.17188/1709997
title: Materials Data on Sr2YOsO6 by Materials Project

description: Sr2YOsO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.94 Å. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six equivalent OsO6 octahedra. The corner-sharing octahedra tilt angles range from 24–25°. There are two shorter (2.24 Å) and four longer (2.25 Å) Y–O bond lengths. Os5+ is bonded to six O2- atoms to form OsO6 octahedra that share corners with six equivalent YO6 octahedra. The corner-sharing octahedra tilt angles range from 24–25°. All Os–O bond lengths are 1.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Y3+, and one Os5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Y3+, and one Os5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Y3+, and one Os5+ atom.
DOI: 10.17188/1709998
title: Materials Data on DyThN2 by Materials Project

description: ThDyN2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Th is bonded to six equivalent N atoms to form ThN6 octahedra that share corners with six equivalent DyN6 octahedra, edges with six equivalent ThN6 octahedra, and edges with six equivalent DyN6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Th–N bond lengths are 2.54 Å. Dy is bonded to six equivalent N atoms to form DyN6 octahedra that share corners with six equivalent ThN6 octahedra, edges with six equivalent ThN6 octahedra, and edges with six equivalent DyN6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Dy–N bond lengths are 2.52 Å. N is bonded to three equivalent Th and three equivalent Dy atoms to form a mixture of edge and corner-sharing NDy3Th3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1709999
title: Materials Data on C8Cl5 by Materials Project

description: (C)3(CCl)5 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of forty chloromethane molecules and twenty-four methane molecules.
DOI: 10.17188/1710000
title: Materials Data on FeSO7 by Materials Project

description: FeSO7 crystallizes in the monoclinic P2_1/m space group. The structure is one-dimensional and consists of one FeSO7 ribbon oriented in the (0, 1, 0) direction. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with two equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Fe–O bond distances ranging from 1.84–2.12 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There is two shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one S atom. In the second O site, O is bonded in a single-bond geometry to one S atom. In the third O site, O is bonded in a single-bond geometry to one S atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to two equivalent Fe atoms. In the fifth O site, O is bonded in a single-bond geometry to one Fe atom.
DOI: 10.17188/1710001
title: Materials Data on Mg3H2(SO5)2 by Materials Project

description: Mg3H2(SO5)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four equivalent MgO6 octahedra and corners with four equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are two shorter (2.12 Å) and four longer (2.14 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four equivalent SO4 tetrahedra, and faces with two equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are four shorter (2.07 Å) and two longer (2.11 Å) Mg–O bond lengths. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with six MgO6 octahedra. The corner-sharing octahedra tilt angles range from 35–43°. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Mg2+ and one H1+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and one S6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and one S6+ atom.
DOI: 10.17188/1710002
title: Materials Data on V3CrO8 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