cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1745646
title: Materials Data on V5Cr5Ge6 by Materials Project

description: V5Cr5Ge6 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent V sites. In the first V site, V is bonded in a 7-coordinate geometry to one Cr and six Ge atoms. The V–Cr bond length is 2.60 Å. There are a spread of V–Ge bond distances ranging from 2.50–2.74 Å. In the second V site, V is bonded in a 7-coordinate geometry to one Cr and six Ge atoms. The V–Cr bond length is 2.57 Å. There are a spread of V–Ge bond distances ranging from 2.52–2.73 Å. In the third V site, V is bonded in a 7-coordinate geometry to one Cr and six Ge atoms. The V–Cr bond length is 2.54 Å. There are a spread of V–Ge bond distances ranging from 2.50–2.72 Å. In the fourth V site, V is bonded in a 6-coordinate geometry to two equivalent V and four Ge atoms. There are one shorter (2.40 Å) and one longer (2.41 Å) V–V bond lengths. There are a spread of V–Ge bond distances ranging from 2.55–2.57 Å. There are five inequivalent Cr sites. In the first Cr site, Cr is bonded in a 7-coordinate geometry to one V and six Ge atoms. There are a spread of Cr–Ge bond distances ranging from 2.50–2.73 Å. In the second Cr site, Cr is bonded in a 7-coordinate geometry to one V and six Ge atoms. There are a spread of Cr–Ge bond distances ranging from 2.48–2.73 Å. In the third Cr site, Cr is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Cr–Ge bond distances ranging from 2.47–2.74 Å. In the fourth Cr site, Cr is bonded in a 7-coordinate geometry to one V and six Ge atoms. There are a spread of Cr–Ge bond distances ranging from 2.49–2.73 Å. In the fifth Cr site, Cr is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Cr–Ge bond distances ranging from 2.47–2.74 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to three V, five Cr, and two equivalent Ge atoms. There are one shorter (2.40 Å) and one longer (2.41 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 10-coordinate geometry to four V and six Cr atoms. In the third Ge site, Ge is bonded in a 10-coordinate geometry to five V and five Cr atoms. In the fourth Ge site, Ge is bonded in a 10-coordinate geometry to five V and five Cr atoms. In the fifth Ge site, Ge is bonded in a 10-coordinate geometry to six V and four Cr atoms.
DOI: 10.17188/1745647
title: Materials Data on Si3N4 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: 10.17188/1745648
title: Materials Data on Li4Cu3Ni2Sb3O16 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: 10.17188/1745649
title: Materials Data on VP2C4N3(ClF6)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: 10.17188/1745650
title: Materials Data on CePRu2C by Materials Project

description: CeRu2CP crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ce3+ is bonded in a 7-coordinate geometry to four equivalent C4- and three equivalent P3- atoms. All Ce–C bond lengths are 2.68 Å. There are one shorter (3.06 Å) and two longer (3.14 Å) Ce–P bond lengths. Ru2+ is bonded in a distorted single-bond geometry to one C4- and three equivalent P3- atoms. The Ru–C bond length is 1.89 Å. There are one shorter (2.46 Å) and two longer (2.48 Å) Ru–P bond lengths. C4- is bonded to four equivalent Ce3+ and two equivalent Ru2+ atoms to form a mixture of edge and corner-sharing CCe4Ru2 octahedra. The corner-sharing octahedral tilt angles are 23°. P3- is bonded in a 9-coordinate geometry to three equivalent Ce3+ and six equivalent Ru2+ atoms.
DOI: 10.17188/1745651
title: Materials Data on Sm2(Al3Ir)3 by Materials Project

description: Sm2(IrAl3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sm is bonded in a 11-coordinate geometry to six Ir and eleven Al atoms. There are a spread of Sm–Ir bond distances ranging from 3.45–3.49 Å. There are a spread of Sm–Al bond distances ranging from 3.08–3.18 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to four equivalent Sm and eight Al atoms. There are a spread of Ir–Al bond distances ranging from 2.58–2.63 Å. In the second Ir site, Ir is bonded in a 8-coordinate geometry to four equivalent Sm and eight Al atoms. There are a spread of Ir–Al bond distances ranging from 2.58–2.62 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two equivalent Sm and two equivalent Ir atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Sm and three Ir atoms. In the third Al site, Al is bonded in a 3-coordinate geometry to two equivalent Sm and three Ir atoms. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Sm and two equivalent Ir atoms.
DOI: 10.17188/1745652
title: Materials Data on SrLa4Cr5O15 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: 10.17188/1745654
title: Materials Data on GdMoO4F 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: 10.17188/1745655
title: Materials Data on Li3Sn by Materials Project

description: Li3Sn is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four equivalent Li and four equivalent Sn atoms to form a mixture of distorted corner, edge, and face-sharing LiLi4Sn4 tetrahedra. All Li–Li bond lengths are 2.85 Å. All Li–Sn bond lengths are 2.85 Å. In the second Li site, Li is bonded in a 8-coordinate geometry to eight equivalent Li and six equivalent Sn atoms. All Li–Sn bond lengths are 3.29 Å. Sn is bonded in a body-centered cubic geometry to fourteen Li atoms.
DOI: 10.17188/1745656
title: Materials Data on YbH9C5(NO4)2 by Materials Project

description: YbC5H9(NO4)2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Yb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.35–2.52 Å. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal planar geometry to one N3-, one H1+, and one O2- atom. The C–N bond length is 1.33 Å. The C–H bond length is 1.10 Å. The C–O bond length is 1.25 Å. In the second C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.12 Å. Both C–O bond lengths are 1.26 Å. In the third C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two equivalent O2- atoms. The C–H bond length is 1.13 Å. Both C–O bond lengths are 1.26 Å. N3- is bonded in a trigonal planar geometry to one C2+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Yb3+ and one C2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Yb3+ and one C2+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Yb3+ and one C2+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Yb3+ and one C2+ atom.
DOI: 10.17188/1745657
title: Materials Data on Cs2Ni2(MoO4)3 by Materials Project

description: Cs2Ni2(MoO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.20–3.29 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (3.17 Å) and six longer (3.52 Å) Cs–O bond lengths. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–50°. There is one shorter (1.79 Å) and three longer (1.80 Å) Mo–O bond length. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent MoO4 tetrahedra. There are three shorter (2.08 Å) and three longer (2.09 Å) Ni–O bond lengths. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent MoO4 tetrahedra. There are three shorter (2.07 Å) and three longer (2.08 Å) Ni–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cs1+, one Mo6+, and one Ni2+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to two Cs1+, one Mo6+, and one Ni2+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Mo6+, and one Ni2+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Mo6+, and one Ni2+ atom.
DOI: 10.17188/1745658
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 is trigonal omega-like structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ce4+ is bonded to six equivalent Se2- atoms to form edge-sharing CeSe6 octahedra. All Ce–Se bond lengths are 2.89 Å. Se2- is bonded in a distorted T-shaped geometry to three equivalent Ce4+ atoms.
DOI: 10.17188/1745659
title: Materials Data on Ba2SrN2 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: 10.17188/1745660
title: Materials Data on LiTaOs2 by Materials Project

description: LiTaOs2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiTaOs2 ribbons oriented in the (1, 0, 0) direction. Li1+ is bonded in a linear geometry to two equivalent Os2- atoms. Both Li–Os bond lengths are 2.64 Å. Ta3+ is bonded in a linear geometry to two equivalent Os2- atoms. Both Ta–Os bond lengths are 2.24 Å. Os2- is bonded in a linear geometry to one Li1+ and one Ta3+ atom.
DOI: 10.17188/1745661
title: Materials Data on Gd2Mo4O15 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: 10.17188/1745662
title: Materials Data on BaGaGe by Materials Project

description: Ba(GaGe) is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ba is bonded to six equivalent Ga and six equivalent Ge atoms to form a mixture of edge and face-sharing BaGa6Ge6 cuboctahedra. All Ba–Ga bond lengths are 3.60 Å. All Ba–Ge bond lengths are 3.60 Å. Ga is bonded in a distorted trigonal planar geometry to six equivalent Ba and three equivalent Ge atoms. All Ga–Ge bond lengths are 2.54 Å. Ge is bonded in a distorted trigonal planar geometry to six equivalent Ba and three equivalent Ga atoms.
DOI: 10.17188/1745663
title: Materials Data on Li3MnFeCo(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: 10.17188/1745664
title: Materials Data on NaAlSiO5 by Materials Project

description: (Na)2(AlSiO4)2O2 is Cuprite-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional and consists of four sodium molecules, four water molecules, and one AlSiO4 framework. In the AlSiO4 framework, Al is bonded to four equivalent O atoms to form AlO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. All Al–O bond lengths are 1.73 Å. Si is bonded to four equivalent O atoms to form SiO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra. All Si–O bond lengths are 1.62 Å. O is bonded in a linear geometry to one Al and one Si atom.
DOI: 10.17188/1745665
title: Materials Data on Mn(HCl)2 by Materials Project

description: Mn(HCl)2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two Mn(HCl)2 ribbons oriented in the (0, 0, 1) direction. Mn2+ is bonded to two equivalent H and four equivalent Cl1- atoms to form edge-sharing MnH2Cl4 octahedra. Both Mn–H bond lengths are 1.66 Å. There are two shorter (2.31 Å) and two longer (2.32 Å) Mn–Cl bond lengths. H is bonded in a single-bond geometry to one Mn2+ atom. Cl1- is bonded in an L-shaped geometry to two equivalent Mn2+ atoms.
DOI: 10.17188/1745666
title: Materials Data on Ca2Cu2Si3(HO3)4 by Materials Project

description: Ca2Cu2Si3(HO3)4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.26–2.89 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with three SiO4 tetrahedra and edges with two equivalent CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.59 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with three SiO4 tetrahedra and edges with two equivalent CuO5 square pyramids. There are four shorter (1.95 Å) and one longer (2.57 Å) Cu–O bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CuO5 square pyramid, a cornercorner with one SiO4 tetrahedra, and a cornercorner with one CuO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.60–1.72 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CuO5 square pyramid, corners with two equivalent SiO4 tetrahedra, and a cornercorner with one CuO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. There are two 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Cu2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Ca2+, one Si4+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+, two Cu2+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, one Cu2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to two Cu2+ and one Si4+ atom.
DOI: 10.17188/1745668
title: Materials Data on Fe3Pd by Materials Project

description: Fe3Pd crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 8-coordinate geometry to two equivalent Fe and two equivalent Pd atoms. Both Fe–Fe bond lengths are 2.46 Å. Both Fe–Pd bond lengths are 2.63 Å. In the second Fe site, Fe is bonded in a distorted body-centered cubic geometry to eight Fe atoms. All Fe–Fe bond lengths are 2.58 Å. Pd is bonded in a 8-coordinate geometry to four equivalent Fe atoms.
DOI: 10.17188/1745669
title: Materials Data on Ag2PbI4 by Materials Project

description: Ag2PbI4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ag1+ is bonded to six I1- atoms to form AgI6 octahedra that share corners with six equivalent AgI6 octahedra, edges with four equivalent AgI6 octahedra, and edges with four equivalent PbI6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (3.14 Å) and four longer (3.19 Å) Ag–I bond lengths. Pb2+ is bonded to six I1- atoms to form PbI6 octahedra that share corners with four equivalent PbI6 octahedra and edges with eight equivalent AgI6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (3.19 Å) and two longer (3.21 Å) Pb–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a square co-planar geometry to two equivalent Ag1+ and two equivalent Pb2+ atoms. In the second I1- site, I1- is bonded to four equivalent Ag1+ and one Pb2+ atom to form a mixture of corner and edge-sharing IAg4Pb square pyramids.
DOI: 10.17188/1745670
title: Materials Data on NdCu(MoO4)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: 10.17188/1745671
title: Materials Data on LiV4CuO12 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: 10.17188/1745672
title: Materials Data on Gd2RuRh by Materials Project

description: Gd2RuRh is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Gd is bonded in a body-centered cubic geometry to four equivalent Ru and four equivalent Rh atoms. All Gd–Ru bond lengths are 2.99 Å. All Gd–Rh bond lengths are 2.99 Å. Ru is bonded in a body-centered cubic geometry to eight equivalent Gd atoms. Rh is bonded in a body-centered cubic geometry to eight equivalent Gd atoms.
DOI: 10.17188/1745673
title: Materials Data on LiFeF4 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: 10.5281/zenodo.4473084
title: "Raw data for the publication entitled -Phase and microstructure evolutions in LC3 binders by multi-technique approach including synchrotron microtomography-"

description: "Raw data for the publication entitled -Phase and microstructure evolutions in LC3 binders by multi-technique approach including synchrotron microtomography-" this includes: raw data for calorimetry, MIP, LXRPD, NMR, PSD and thermal analysis.
description: Acknowledgement. Financial support from research grants, PID2019-104378RJ-I00 (Spanish Ministry) and UMA18-FEDERJA-095 (Junta de Andalucía and Universidad de Málaga), are gratefully acknowledged. SLS is thanked for granting beamtime at TOMCAT beamline. We also thank Dr. Olbinado (SLS) for her support during synchrotron data collection.
DOI: 10.17188/1745674
title: Materials Data on DyHoMn4 by Materials Project

description: HoDyMn4 is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to four equivalent Dy and twelve equivalent Mn atoms. All Ho–Dy bond lengths are 3.14 Å. All Ho–Mn bond lengths are 3.01 Å. Dy is bonded in a 12-coordinate geometry to four equivalent Ho and twelve equivalent Mn atoms. All Dy–Mn bond lengths are 3.01 Å. Mn is bonded to three equivalent Ho, three equivalent Dy, and six equivalent Mn atoms to form a mixture of face, edge, and corner-sharing MnDy3Ho3Mn6 cuboctahedra. All Mn–Mn bond lengths are 2.56 Å.
DOI: 10.5281/zenodo.4473083
title: "Raw data for the publication entitled -Phase and microstructure evolutions in LC3 binders by multi-technique approach including synchrotron microtomography-"

description: "Raw data for the publication entitled -Phase and microstructure evolutions in LC3 binders by multi-technique approach including synchrotron microtomography-" this includes: raw data for calorimetry, MIP, LXRPD, NMR, PSD and thermal analysis.
description: Acknowledgement. Financial support from research grants, PID2019-104378RJ-I00 (Spanish Ministry) and UMA18-FEDERJA-095 (Junta de Andalucía and Universidad de Málaga), are gratefully acknowledged. SLS is thanked for granting beamtime at TOMCAT beamline. We also thank Dr. Olbinado (SLS) for her support during synchrotron data collection.
DOI: 10.17188/1745675
title: Materials Data on Ba4CN4 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: 10.17188/1745676
title: Materials Data on Ta2MoRh by Materials Project

description: Ta2MoRh crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ta2MoRh ribbons oriented in the (1, 0, 0) direction. Ta is bonded in a linear geometry to one Mo and one Rh atom. The Ta–Mo bond length is 2.23 Å. The Ta–Rh bond length is 2.32 Å. Mo is bonded in a linear geometry to two equivalent Ta atoms. Rh is bonded in a linear geometry to two equivalent Ta atoms.