cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1711845
title: Materials Data on HfCrCuS4 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: 10.17188/1711847
title: Materials Data on LiV3(CoO6)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: 10.17188/1711848
title: Materials Data on Mg2CoMo3S8 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: 10.17188/1711849
title: Materials Data on Nd2CdPd2 by Materials Project

description: Nd2Pd2Cd crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Nd is bonded in a 6-coordinate geometry to six equivalent Pd and four equivalent Cd atoms. There are two shorter (2.95 Å) and four longer (3.11 Å) Nd–Pd bond lengths. All Nd–Cd bond lengths are 3.51 Å. Pd is bonded in a 9-coordinate geometry to six equivalent Nd, one Pd, and two equivalent Cd atoms. The Pd–Pd bond length is 2.84 Å. Both Pd–Cd bond lengths are 3.09 Å. Cd is bonded to eight equivalent Nd and four equivalent Pd atoms to form a mixture of face and corner-sharing CdNd8Pd4 cuboctahedra.
DOI: 10.17188/1711850
title: Materials Data on BaAlV4O7 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: 10.17188/1711851
title: Materials Data on Mn(PdN)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: 10.17188/1711852
title: Materials Data on CdPd3 by Materials Project

description: Pd3Cd crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are five inequivalent Pd sites. In the first Pd site, Pd is bonded to nine Pd and three equivalent Cd atoms to form distorted PdCd3Pd9 cuboctahedra that share corners with six equivalent CdPd6 cuboctahedra, corners with twelve equivalent PdCd3Pd9 cuboctahedra, edges with six equivalent CdPd6 cuboctahedra, edges with eighteen PdCd3Pd9 cuboctahedra, and faces with twelve PdCd3Pd9 cuboctahedra. There are three shorter (2.80 Å) and six longer (2.91 Å) Pd–Pd bond lengths. All Pd–Cd bond lengths are 2.83 Å. In the second Pd site, Pd is bonded to twelve Pd atoms to form PdPd12 cuboctahedra that share corners with six equivalent PdPd12 cuboctahedra, corners with six equivalent CdPd6 cuboctahedra, edges with six equivalent CdPd6 cuboctahedra, edges with eighteen PdCd3Pd9 cuboctahedra, and faces with eighteen PdCd3Pd9 cuboctahedra. All Pd–Pd bond lengths are 2.91 Å. In the third Pd site, Pd is bonded to nine Pd and three equivalent Cd atoms to form distorted PdCd3Pd9 cuboctahedra that share corners with six equivalent CdPd6 cuboctahedra, corners with seventeen PdCd3Pd9 cuboctahedra, edges with six equivalent CdPd6 cuboctahedra, edges with sixteen PdCd3Pd9 cuboctahedra, and faces with fifteen PdCd3Pd9 cuboctahedra. There are three shorter (2.80 Å) and six longer (2.91 Å) Pd–Pd bond lengths. All Pd–Cd bond lengths are 2.83 Å. In the fourth Pd site, Pd is bonded to sixteen Pd atoms to form PdPd16 cuboctahedra that share corners with six equivalent CdPd6 cuboctahedra, corners with sixteen PdCd3Pd9 cuboctahedra, edges with six equivalent CdPd6 cuboctahedra, edges with eighteen PdCd3Pd9 cuboctahedra, and faces with thirty-four PdCd3Pd9 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.80–5.83 Å. In the fifth Pd site, Pd is bonded to nine Pd and three equivalent Cd atoms to form distorted PdCd3Pd9 cuboctahedra that share corners with six equivalent CdPd6 cuboctahedra, corners with seventeen PdCd3Pd9 cuboctahedra, edges with six equivalent CdPd6 cuboctahedra, edges with sixteen PdCd3Pd9 cuboctahedra, and faces with fifteen PdPd16 cuboctahedra. All Pd–Pd bond lengths are 2.91 Å. All Pd–Cd bond lengths are 2.83 Å. Cd is bonded to six equivalent Pd atoms to form distorted CdPd6 cuboctahedra that share corners with eighteen PdCd3Pd9 cuboctahedra, edges with six equivalent CdPd6 cuboctahedra, and edges with eighteen PdCd3Pd9 cuboctahedra.
DOI: 10.17188/1711853
title: Materials Data on LiVP2O7 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: 10.17188/1711854
title: Materials Data on V3Fe by Materials Project

description: FeV3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent V sites. In the first V site, V is bonded in a distorted body-centered cubic geometry to four equivalent V and four equivalent Fe atoms. All V–V bond lengths are 2.53 Å. All V–Fe bond lengths are 2.53 Å. In the second V site, V is bonded in a 8-coordinate geometry to eight equivalent V and six equivalent Fe atoms. All V–Fe bond lengths are 2.92 Å. Fe is bonded in a distorted body-centered cubic geometry to fourteen V atoms.
DOI: 10.17188/1711855
title: Materials Data on PWO4 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: 10.17188/1711857
title: Materials Data on Ca(NCl)2 by Materials Project

description: CaCl2N2 crystallizes in the orthorhombic Aem2 space group. The structure is two-dimensional and consists of eight ammonia molecules and two CaCl2 sheets oriented in the (0, 1, 0) direction. In each CaCl2 sheet, Ca2+ is bonded in a distorted rectangular see-saw-like geometry to four Cl1- atoms. There are two shorter (2.69 Å) and two longer (2.72 Å) Ca–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two equivalent Ca2+ atoms. In the second Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two equivalent Ca2+ atoms.
DOI: 10.17188/1711858
title: Materials Data on NaB3H8 by Materials Project

description: NaB3H8 crystallizes in the orthorhombic Pmmn space group. The structure is two-dimensional and consists of two NaB3H8 sheets oriented in the (0, 0, 1) direction. Na1+ is bonded in a 6-coordinate geometry to six H1+ atoms. There are four shorter (2.28 Å) and two longer (2.49 Å) Na–H bond lengths. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a 4-coordinate geometry to four H1+ atoms. There is two shorter (1.21 Å) and two longer (1.44 Å) B–H bond length. In the second B3- site, B3- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. There is two shorter (1.21 Å) and one longer (1.27 Å) B–H bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in an L-shaped geometry to two B3- atoms. In the second H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to one Na1+ and one B3- atom. In the third H1+ site, H1+ is bonded in a bent 120 degrees geometry to one Na1+ and one B3- atom.
DOI: 10.17188/1711859
title: Materials Data on CsHoMnSe3 by Materials Project

description: CsHoMnSe3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.72–3.95 Å. Ho3+ is bonded to six Se2- atoms to form HoSe6 octahedra that share corners with two equivalent HoSe6 octahedra, edges with two equivalent HoSe6 octahedra, and edges with four equivalent MnSe4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. All Ho–Se bond lengths are 2.89 Å. Mn2+ is bonded to four Se2- atoms to form MnSe4 tetrahedra that share corners with two equivalent MnSe4 tetrahedra and edges with four equivalent HoSe6 octahedra. There are two shorter (2.49 Å) and two longer (2.58 Å) Mn–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Cs1+, two equivalent Ho3+, and one Mn2+ atom. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two equivalent Ho3+, and two equivalent Mn2+ atoms.
DOI: 10.17188/1711860
title: Materials Data on SmRe3O16 by Materials Project

description: (Sm(ReO5)3)2O2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional and consists of four water molecules and one Sm(ReO5)3 framework. In the Sm(ReO5)3 framework, Sm is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sm–O bond distances ranging from 2.38–2.56 Å. There are three inequivalent Re sites. In the first Re site, Re is bonded in a tetrahedral geometry to four O atoms. There are a spread of Re–O bond distances ranging from 1.73–1.78 Å. In the second Re site, Re is bonded in a tetrahedral geometry to four O atoms. There are a spread of Re–O bond distances ranging from 1.73–1.78 Å. In the third Re site, Re is bonded in a tetrahedral geometry to four O atoms. There are a spread of Re–O bond distances ranging from 1.73–1.78 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Sm and one Re atom. In the second O site, O is bonded in a distorted linear geometry to one Sm and one Re atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Sm and one Re atom. In the fourth O site, O is bonded in a single-bond geometry to one Re atom. In the fifth O site, O is bonded in a single-bond geometry to one Re atom. In the sixth O site, O is bonded in a single-bond geometry to one Sm atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Sm and one Re atom. In the eighth O site, O is bonded in a single-bond geometry to one Re atom. In the ninth O site, O is bonded in a single-bond geometry to one Sm atom. In the tenth O site, O is bonded in a single-bond geometry to one Re atom. In the eleventh O site, O is bonded in a single-bond geometry to one Sm atom. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one Sm and one Re atom. In the thirteenth O site, O is bonded in a single-bond geometry to one Re atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Sm and one Re atom. In the fifteenth O site, O is bonded in a single-bond geometry to one Re atom.
DOI: 10.17188/1711861
title: Materials Data on CdCl2O by Materials Project

description: CdOCl2 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two CdOCl2 sheets oriented in the (0, 0, 1) direction. Cd is bonded to one O and five Cl atoms to form edge-sharing CdCl5O octahedra. The Cd–O bond length is 2.28 Å. There are a spread of Cd–Cl bond distances ranging from 2.66–2.71 Å. O is bonded in a distorted water-like geometry to one Cd and one Cl atom. The O–Cl bond length is 2.32 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted T-shaped geometry to three equivalent Cd atoms. In the second Cl site, Cl is bonded in a distorted trigonal planar geometry to two equivalent Cd and one O atom.
DOI: 10.17188/1711862
title: Materials Data on TmCdAu by Materials Project

description: TmAuCd crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Tm is bonded in a 11-coordinate geometry to five Au and six equivalent Cd atoms. There are four shorter (3.05 Å) and one longer (3.15 Å) Tm–Au bond lengths. There are two shorter (3.21 Å) and four longer (3.36 Å) Tm–Cd bond lengths. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to three equivalent Tm and six equivalent Cd atoms. All Au–Cd bond lengths are 2.83 Å. In the second Au site, Au is bonded in a 9-coordinate geometry to six equivalent Tm and three equivalent Cd atoms. All Au–Cd bond lengths are 2.91 Å. Cd is bonded in a 4-coordinate geometry to six equivalent Tm and four Au atoms.
DOI: 10.17188/1711863
title: Materials Data on Si2O by Materials Project

description: SiOSi crystallizes in the monoclinic Cm space group. The structure is one-dimensional and consists of two SiOSi ribbons oriented in the (0, 1, 0) direction. there are two inequivalent Si sites. In the first Si site, Si is bonded in a single-bond geometry to one O atom. The Si–O bond length is 1.73 Å. In the second Si site, Si is bonded in a water-like geometry to two equivalent O atoms. Both Si–O bond lengths are 2.00 Å. O is bonded in a trigonal planar geometry to three Si atoms.
DOI: 10.17188/1711865
title: Materials Data on V5N4O 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.13682596
title: DATA.xlsx

description: This data are provided by companies that have been named as successful experiments in the field of renewable energy and energy efficiency including wind power plants, solar power plants, biomass power plants, small hydroelectric power plants and thermal recovery plants. The implementation of surveys and data collection was carried out online through a web-based platform and in-person interviews with some companies to conduct surveys.<br>The questionnaire-based on a 5-point Likert Scale, in which 1 is “strongly disagree” and 5 is “strongly agree”.The key people who work in organizations or sites related to renewable energy projects were the target population. Respondents have partially responded to their personal project knowledge. About 73 organizations, companies, and sites were selected to participate in the survey and a total of 360 active members of these projects expressed their views.<br>
DOI: 10.17188/1711866
title: Materials Data on CeH8(SO6)2 by Materials Project

description: CeH8(SO6)2 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two CeH8(SO6)2 sheets oriented in the (0, 0, 1) direction. Ce4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.33–2.42 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ce4+ and one S6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Ce4+ and two equivalent H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Ce4+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ce4+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Ce4+ and two equivalent H1+ atoms.
DOI: 10.17188/1711867
title: Materials Data on Cu3As4 by Materials Project

description: Cu3As4 is Hazelwoodite-like structured and crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Cu3As4 ribbons oriented in the (1, 0, 0) direction. there are two inequivalent Cu+1.33+ sites. In the first Cu+1.33+ site, Cu+1.33+ is bonded in a 4-coordinate geometry to four As1- atoms. There are two shorter (2.51 Å) and two longer (2.52 Å) Cu–As bond lengths. In the second Cu+1.33+ site, Cu+1.33+ is bonded in a 6-coordinate geometry to six As1- atoms. There are two shorter (2.57 Å) and four longer (2.58 Å) Cu–As bond lengths. There are three inequivalent As1- sites. In the first As1- site, As1- is bonded in a 4-coordinate geometry to four Cu+1.33+ atoms. In the second As1- site, As1- is bonded in a 4-coordinate geometry to four equivalent Cu+1.33+ atoms. In the third As1- site, As1- is bonded in a 8-coordinate geometry to two equivalent Cu+1.33+ atoms.
DOI: 10.17188/1711868
title: Materials Data on Li3Mn2CoO6 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: 10.17188/1711869
title: Materials Data on MnAlSiO5 by Materials Project

description: MnAlSiO5 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent SiO4 tetrahedra, corners with four equivalent AlO5 trigonal bipyramids, and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.34 Å. Al3+ is bonded to five O2- atoms to form AlO5 trigonal bipyramids that share corners with four equivalent MnO6 octahedra, corners with four equivalent SiO4 tetrahedra, and an edgeedge with one AlO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of Al–O bond distances ranging from 1.82–1.96 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent MnO6 octahedra and corners with four equivalent AlO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 55–73°. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn3+ and one Al3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn3+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn3+ and one Si4+ atom.
DOI: 10.17188/1711870
title: Materials Data on Ho2MgS4 by Materials Project

description: MgHo2S4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Mg2+ is bonded in a 4-coordinate geometry to eight equivalent S2- atoms. There are four shorter (2.60 Å) and four longer (3.14 Å) Mg–S bond lengths. Ho3+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are a spread of Ho–S bond distances ranging from 2.69–3.11 Å. S2- is bonded in a 6-coordinate geometry to two equivalent Mg2+ and four equivalent Ho3+ atoms.
DOI: 10.17188/1711871
title: Materials Data on Mn3ZnO7 by Materials Project

description: ZnMn3O7 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent ZnO4 tetrahedra and edges with five equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.00 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with nine equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. There is three shorter (1.98 Å) and one longer (2.00 Å) Zn–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted tetrahedral geometry to three equivalent Mn4+ and one Zn2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Mn4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn4+ and one Zn2+ atom.
DOI: 10.17188/1711872
title: Materials Data on K3IrF6 by Materials Project

description: K3IrF6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six F1- atoms. There are a spread of K–F bond distances ranging from 2.65–2.80 Å. In the second K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six F1- atoms. There are a spread of K–F bond distances ranging from 2.64–2.85 Å. In the third K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six F1- atoms. There are a spread of K–F bond distances ranging from 2.66–2.77 Å. Ir3+ is bonded in an octahedral geometry to six F1- atoms. All Ir–F bond lengths are 2.05 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Ir3+ atom. In the second F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three K1+ and one Ir3+ atom. In the third F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three K1+ and one Ir3+ atom.
DOI: 10.17188/1711874
title: Materials Data on Na2TbCuCl6 by Materials Project

description: (Na)2TbCuCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight sodium molecules and one TbCuCl6 framework. In the TbCuCl6 framework, Tb3+ is bonded to six equivalent Cl1- atoms to form TbCl6 octahedra that share corners with six equivalent CuCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Tb–Cl bond lengths are 2.63 Å. Cu1+ is bonded to six equivalent Cl1- atoms to form CuCl6 octahedra that share corners with six equivalent TbCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Cl bond lengths are 2.51 Å. Cl1- is bonded in a linear geometry to one Tb3+ and one Cu1+ atom.