cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1750390
title: Materials Data on Sr(CO2)2 by Materials Project

description: SrC2O4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.74 Å. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ and one C3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one C3+ atom.
DOI: 10.17188/1750391
title: Materials Data on LiFeSiO4 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: 10.17188/1750392
title: Materials Data on KSiO3 by Materials Project

description: KSiO3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.85–3.14 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.66–3.18 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.66 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.61 Å) and two longer (1.66 Å) Si–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent K and one Si atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to two K and two Si atoms. In the third O site, O is bonded in a distorted single-bond geometry to four K and one Si atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two K and one Si atom.
DOI: 10.17188/1750394
title: Materials Data on Mg(B3O8)2 by Materials Project

description: Mg(B3O8)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two Mg(B3O8)2 sheets oriented in the (1, 0, 0) direction. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to six O atoms. There are two shorter (2.02 Å) and four longer (2.04 Å) Mg–O bond lengths. In the second Mg site, Mg is bonded in a distorted octahedral geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 1.99–2.36 Å. There are six inequivalent B sites. In the first B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.55 Å. In the second B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.54 Å. In the third B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.55 Å. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.34–1.48 Å. In the fifth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. In the sixth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.34 Å) and one longer (1.50 Å) B–O bond length. There are sixteen inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Mg and one B atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Mg and one B atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Mg and one B atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one B and one O atom. The O–O bond length is 1.33 Å. In the fifth O site, O is bonded in a single-bond geometry to one B atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one B and one O atom. The O–O bond length is 1.32 Å. In the seventh O site, O is bonded in a single-bond geometry to one Mg atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one Mg and one O atom. In the ninth O site, O is bonded in a distorted linear geometry to one Mg and one O atom. In the tenth O site, O is bonded in a trigonal non-coplanar geometry to three B atoms. In the eleventh O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the twelfth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the sixteenth O site, O is bonded in a bent 120 degrees geometry to two B atoms.
DOI: 10.17188/1750395
title: Materials Data on Li8(NiO2)5 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: 10.17188/1750396
title: Materials Data on MgTa2CoO7 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: 10.17188/1750397
title: Materials Data on Y5Tl3 by Materials Project

description: Y5Tl3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 6-coordinate geometry to six Tl atoms. All Y–Tl bond lengths are 3.22 Å. In the second Y site, Y is bonded in a 3-coordinate geometry to five Tl atoms. There are a spread of Y–Tl bond distances ranging from 3.17–3.70 Å. In the third Y site, Y is bonded in a 3-coordinate geometry to five Tl atoms. There are a spread of Y–Tl bond distances ranging from 3.16–3.70 Å. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a 9-coordinate geometry to nine Y atoms. In the second Tl site, Tl is bonded in a 9-coordinate geometry to nine Y atoms.
DOI: 10.17188/1750398
title: Materials Data on BaYZn3GaO7 by Materials Project

description: BaYZn3GaO7 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, edges with three equivalent GaO4 tetrahedra, edges with nine equivalent ZnO4 tetrahedra, and faces with four equivalent YO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.97–3.42 Å. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with three equivalent GaO4 tetrahedra, corners with nine equivalent ZnO4 tetrahedra, and faces with four equivalent BaO12 cuboctahedra. There are three shorter (2.24 Å) and three longer (2.33 Å) Y–O bond lengths. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent YO6 octahedra, corners with two equivalent GaO4 tetrahedra, corners with four equivalent ZnO4 tetrahedra, and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Zn–O bond distances ranging from 1.95–2.03 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three equivalent YO6 octahedra, corners with six equivalent ZnO4 tetrahedra, and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 52°. There is three shorter (1.87 Å) and one longer (1.89 Å) Ga–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, one Y3+, and two equivalent Zn2+ atoms. In the second O2- site, O2- is bonded in a tetrahedral geometry to three equivalent Zn2+ and one Ga3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+, one Y3+, one Zn2+, and one Ga3+ atom.
DOI: 10.17188/1750399
title: Materials Data on RbInF3 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: 10.17188/1750400
title: Materials Data on CsRb2YCl6 by Materials Project

description: (Rb)2CsYCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight rubidium molecules and one CsYCl6 framework. In the CsYCl6 framework, Cs1+ is bonded to six equivalent Cl1- atoms to form CsCl6 octahedra that share corners with six equivalent YCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cs–Cl bond lengths are 3.26 Å. Y3+ is bonded to six equivalent Cl1- atoms to form YCl6 octahedra that share corners with six equivalent CsCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Y–Cl bond lengths are 2.64 Å. Cl1- is bonded in a linear geometry to one Cs1+ and one Y3+ atom.
DOI: 10.17188/1750401
title: Materials Data on TiZnMo(PO4)3 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: 10.17188/1750402
title: Materials Data on Sr2Cl2F by Materials Project

description: Sr2Cl2F is alpha Niobium phosphide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Sr2Cl2F cluster. Sr is bonded in a linear geometry to one Cl and one F atom. The Sr–Cl bond length is 2.56 Å. The Sr–F bond length is 2.31 Å. Cl is bonded in a single-bond geometry to one Sr atom. F is bonded in a linear geometry to two equivalent Sr atoms.
DOI: 10.17188/1750403
title: Materials Data on Tb2InAg by Materials Project

description: Tb2AgIn 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 Ag and four equivalent In atoms. All Tb–Ag bond lengths are 3.17 Å. All Tb–In bond lengths are 3.29 Å. Ag is bonded in a body-centered cubic geometry to eight equivalent Tb atoms. In is bonded in a body-centered cubic geometry to eight equivalent Tb atoms.
DOI: 10.25817/qhgw-a924
title: Pre and post data for the leadership coaching study

description: The dataset consists of pre- and post-coaching quantitative assessments of organisational leaders obtained between 2016-2019 predominately located in Australia relating to the constructs emotional intelligence, leadership self-efficacy, open-mindedness, leadership behaviour and overall effectiveness. Extent: One file, MS CSV format containing 308 rows and 265 columns of data. This research was supported by an Australian Government Research Training Program (RTP) Scholarship.
DOI: 10.17188/1750406
title: Materials Data on LiCoPO4 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: 10.17188/1750407
title: Materials Data on S(IN)2 by Materials Project

description: S(NI)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one S(NI)2 sheet oriented in the (1, 1, 0) direction. there are four inequivalent N2+ sites. In the first N2+ site, N2+ is bonded in a 3-coordinate geometry to one S2- and two I1- atoms. The N–S bond length is 1.57 Å. There are one shorter (2.12 Å) and one longer (2.73 Å) N–I bond lengths. In the second N2+ site, N2+ is bonded in a 3-coordinate geometry to one S2- and two I1- atoms. The N–S bond length is 1.56 Å. There are one shorter (2.12 Å) and one longer (2.67 Å) N–I bond lengths. In the third N2+ site, N2+ is bonded in a distorted trigonal planar geometry to one S2- and two I1- atoms. The N–S bond length is 1.55 Å. There are one shorter (2.08 Å) and one longer (2.74 Å) N–I bond lengths. In the fourth N2+ site, N2+ is bonded in a distorted trigonal planar geometry to one S2- and two I1- atoms. The N–S bond length is 1.55 Å. There are one shorter (2.08 Å) and one longer (2.74 Å) N–I bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a bent 120 degrees geometry to two N2+ atoms. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to two N2+ atoms. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a linear geometry to two N2+ atoms. In the second I1- site, I1- is bonded in a distorted linear geometry to two N2+ atoms. In the third I1- site, I1- is bonded in a distorted linear geometry to two N2+ atoms. In the fourth I1- site, I1- is bonded in a distorted linear geometry to two N2+ atoms.
DOI: 10.17188/1750408
title: Materials Data on Ti11Fe13O36 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: 10.17188/1750409
title: Materials Data on Fe2Sn(PO4)3 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: 10.17188/1750410
title: Materials Data on KCoO2 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: 10.17188/1750411
title: Materials Data on U(Al3Fe)3 by Materials Project

description: UFe3Al9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. U is bonded in a 12-coordinate geometry to six Fe and fourteen Al atoms. There are four shorter (3.36 Å) and two longer (3.37 Å) U–Fe bond lengths. There are a spread of U–Al bond distances ranging from 3.05–3.35 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 10-coordinate geometry to two equivalent U and ten Al atoms. There are a spread of Fe–Al bond distances ranging from 2.53–2.71 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent U, two equivalent Fe, and eight Al atoms. Both Fe–Fe bond lengths are 2.53 Å. There are a spread of Fe–Al bond distances ranging from 2.50–2.65 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to two equivalent U, three Fe, and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.62–2.91 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to one U, three Fe, and six Al atoms. There are one shorter (2.72 Å) and one longer (2.75 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 2-coordinate geometry to two equivalent U, two equivalent Fe, and eight Al atoms.
DOI: 10.17188/1750412
title: Materials Data on PmMg2 by Materials Project

description: Mg2Pm is Cubic Laves structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six equivalent Mg and six equivalent Pm atoms to form a mixture of edge, face, and corner-sharing MgPm6Mg6 cuboctahedra. All Mg–Mg bond lengths are 3.05 Å. All Mg–Pm bond lengths are 3.58 Å. In the second Mg site, Mg is bonded to six Mg and six equivalent Pm atoms to form a mixture of edge, face, and corner-sharing MgPm6Mg6 cuboctahedra. All Mg–Mg bond lengths are 3.06 Å. There are four shorter (3.58 Å) and two longer (3.59 Å) Mg–Pm bond lengths. Pm is bonded in a 12-coordinate geometry to twelve Mg and four equivalent Pm atoms. All Pm–Pm bond lengths are 3.74 Å.
DOI: 10.17188/1750413
title: Materials Data on Li2Cr3WO8 by Materials Project

description: Li2WCr3O8 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 WO6 octahedra and corners with nine equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. All Li–O bond lengths are 2.01 Å. W6+ is bonded to six equivalent O2- atoms to form WO6 octahedra that share corners with six equivalent LiO4 tetrahedra and edges with six equivalent CrO6 octahedra. All W–O bond lengths are 2.02 Å. Cr+2.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent WO6 octahedra, and edges with four equivalent CrO6 octahedra. There are two shorter (2.01 Å) and four longer (2.06 Å) Cr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three equivalent Cr+2.67+ atoms to form distorted OLiCr3 tetrahedra that share corners with three equivalent OLiCr3 tetrahedra, corners with nine equivalent OLiCr2W trigonal pyramids, and edges with three equivalent OLiCr2W trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+, one W6+, and two equivalent Cr+2.67+ atoms to form distorted OLiCr2W trigonal pyramids that share corners with three equivalent OLiCr3 tetrahedra, corners with nine equivalent OLiCr2W trigonal pyramids, an edgeedge with one OLiCr3 tetrahedra, and edges with two equivalent OLiCr2W trigonal pyramids.
DOI: 10.17188/1750414
title: Materials Data on CrNi2 by Materials Project

description: Ni2Cr is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Cr is bonded in a 12-coordinate geometry to four equivalent Cr and twelve equivalent Ni atoms. All Cr–Cr bond lengths are 2.87 Å. All Cr–Ni bond lengths are 2.75 Å. Ni is bonded to six equivalent Cr and six equivalent Ni atoms to form a mixture of face, edge, and corner-sharing NiCr6Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.34 Å.
DOI: 10.17188/1750415
title: Materials Data on V(C4N3)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: 10.17188/1750416
title: Materials Data on Ba2SrUO6 by Materials Project

description: Ba2SrUO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent SrO6 octahedra, and faces with four equivalent UO6 octahedra. All Ba–O bond lengths are 3.18 Å. Sr2+ is bonded to six equivalent O2- atoms to form SrO6 octahedra that share corners with six equivalent UO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sr–O bond lengths are 2.41 Å. U6+ is bonded to six equivalent O2- atoms to form UO6 octahedra that share corners with six equivalent SrO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All U–O bond lengths are 2.09 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Sr2+, and one U6+ atom.
DOI: 10.17188/1750417
title: Materials Data on Sr2TbCu2IrO8 by Materials Project

description: IrSr2TbCu2O8 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.72–2.95 Å. Tb3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.42 Å) and four longer (2.43 Å) Tb–O bond lengths. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with four equivalent IrO6 octahedra and corners with two equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 14°. There are a spread of Ir–O bond distances ranging from 1.93–2.04 Å. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one IrO6 octahedra and corners with four equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 3°. There are four shorter (1.95 Å) and one longer (2.27 Å) Cu–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+, one Ir5+, and one Cu2+ atom to form a mixture of distorted corner and edge-sharing OSr4CuIr octahedra. The corner-sharing octahedra tilt angles range from 7–11°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Tb3+, and two equivalent Cu2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two equivalent Ir5+ atoms.