cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1745787
title: Materials Data on Sr3Ca by Materials Project

description: Sr3Ca is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sr is bonded to eight equivalent Sr and four equivalent Ca atoms to form SrSr8Ca4 cuboctahedra that share corners with twelve equivalent SrSr8Ca4 cuboctahedra, edges with eight equivalent CaSr12 cuboctahedra, edges with sixteen equivalent SrSr8Ca4 cuboctahedra, faces with four equivalent CaSr12 cuboctahedra, and faces with fourteen equivalent SrSr8Ca4 cuboctahedra. All Sr–Sr bond lengths are 4.16 Å. All Sr–Ca bond lengths are 4.16 Å. Ca is bonded to twelve equivalent Sr atoms to form CaSr12 cuboctahedra that share corners with twelve equivalent CaSr12 cuboctahedra, edges with twenty-four equivalent SrSr8Ca4 cuboctahedra, faces with six equivalent CaSr12 cuboctahedra, and faces with twelve equivalent SrSr8Ca4 cuboctahedra.
DOI: 10.17188/1745789
title: Materials Data on Li4TiCrO6 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: 10.17188/1745790
title: Materials Data on FeSi7N10 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.1189280.v1
title: S4 sandstone

description: Micro-CT image of S4 sandstone and extracted networks (Dong and Blunt, 2009, DOI: http://dx.doi.org/10.1103/PhysRevE.80.036307) The image can be visualised by opening the Nrrd header file S4.nhdr in visualization software such as Paraview or ImageJ (http://fiji.sc/Fiji), You can also open the S4.nhdr file in a text editor to see the image and voxel sizes. See the link provided for further information.
DOI: 10.6084/m9.figshare.1189280
title: S4 sandstone

description: Micro-CT image of S4 sandstone and extracted networks (Dong and Blunt, 2009, DOI: http://dx.doi.org/10.1103/PhysRevE.80.036307) The image can be visualised by opening the Nrrd header file S4.nhdr in visualization software such as Paraview or ImageJ (http://fiji.sc/Fiji), You can also open the S4.nhdr file in a text editor to see the image and voxel sizes. See the link provided for further information.
DOI: 10.17188/1745791
title: Materials Data on BaI2O by Materials Project

description: BaOI2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba is bonded in a distorted bent 120 degrees geometry to two equivalent O and four equivalent I atoms. Both Ba–O bond lengths are 2.62 Å. There are a spread of Ba–I bond distances ranging from 3.57–3.70 Å. O is bonded in a trigonal planar geometry to two equivalent Ba and one I atom. The O–I bond length is 1.98 Å. There are two inequivalent I sites. In the first I site, I is bonded in a single-bond geometry to one O atom. In the second I site, I is bonded to four equivalent Ba atoms to form a mixture of edge and corner-sharing IBa4 tetrahedra.
DOI: 10.17188/1745792
title: Materials Data on Ta3MnN4 by Materials Project

description: Ta3MnN4 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Ta+3.33+ sites. In the first Ta+3.33+ site, Ta+3.33+ is bonded to six N3- atoms to form distorted TaN6 pentagonal pyramids that share corners with three equivalent TaN6 octahedra, corners with three equivalent MnN6 octahedra, edges with three equivalent TaN6 octahedra, edges with three equivalent MnN6 octahedra, and edges with six equivalent TaN6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (2.17 Å) and three longer (2.22 Å) Ta–N bond lengths. In the second Ta+3.33+ site, Ta+3.33+ is bonded to six equivalent N3- atoms to form a mixture of edge and corner-sharing TaN6 octahedra. All Ta–N bond lengths are 2.23 Å. Mn2+ is bonded to six equivalent N3- atoms to form MnN6 octahedra that share corners with six equivalent TaN6 pentagonal pyramids, edges with six equivalent MnN6 octahedra, and edges with six equivalent TaN6 pentagonal pyramids. All Mn–N bond lengths are 2.20 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to six Ta+3.33+ atoms to form NTa6 octahedra that share corners with nine NTa6 octahedra, edges with nine equivalent NTa6 octahedra, and a faceface with one NTa3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–47°. In the second N3- site, N3- is bonded to three equivalent Ta+3.33+ and three equivalent Mn2+ atoms to form NTa3Mn3 octahedra that share corners with nine NTa6 octahedra, edges with nine equivalent NTa3Mn3 octahedra, and a faceface with one NTa6 octahedra. The corner-sharing octahedra tilt angles range from 0–47°.
DOI: 10.17188/1745796
title: Materials Data on Tm4MgRh by Materials Project

description: MgTm4Rh crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Tm atoms to form a mixture of face and corner-sharing MgTm9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.06 Å. There are a spread of Mg–Tm bond distances ranging from 3.27–3.51 Å. There are three inequivalent Tm sites. In the first Tm site, Tm is bonded in a 3-coordinate geometry to three equivalent Mg, three equivalent Tm, and three equivalent Rh atoms. All Tm–Tm bond lengths are 3.48 Å. All Tm–Rh bond lengths are 2.79 Å. In the second Tm site, Tm is bonded in a bent 150 degrees geometry to two equivalent Mg, four equivalent Tm, and two equivalent Rh atoms. All Tm–Tm bond lengths are 3.60 Å. Both Tm–Rh bond lengths are 2.79 Å. In the third Tm site, Tm is bonded in a 4-coordinate geometry to two equivalent Mg, ten Tm, and two equivalent Rh atoms. All Tm–Tm bond lengths are 3.57 Å. Both Tm–Rh bond lengths are 3.48 Å. Rh is bonded in a 6-coordinate geometry to nine Tm atoms.
DOI: 10.17188/1745797
title: Materials Data on K2PbCl6 by Materials Project

description: K2PbCl6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.32–3.62 Å. Pb4+ is bonded in an octahedral geometry to six Cl1- atoms. There are two shorter (2.57 Å) and four longer (2.58 Å) Pb–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three equivalent K1+ and one Pb4+ atom. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three equivalent K1+ and one Pb4+ atom. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent K1+ and one Pb4+ atom.
DOI: 10.17188/1745799
title: Materials Data on Cr2Cu(SeS)2 by Materials Project

description: Cr2Cu(SeS)2 is Spinel-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Cr3+ is bonded to three equivalent Se2- and three equivalent S2- atoms to form CrSe3S3 octahedra that share corners with six CuS4 tetrahedra and edges with six equivalent CrSe3S3 octahedra. All Cr–Se bond lengths are 2.53 Å. All Cr–S bond lengths are 2.39 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with twelve equivalent CrSe3S3 octahedra. The corner-sharing octahedral tilt angles are 55°. All Cu–S bond lengths are 2.33 Å. In the second Cu2+ site, Cu2+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with twelve equivalent CrSe3S3 octahedra. The corner-sharing octahedral tilt angles are 60°. All Cu–Se bond lengths are 2.35 Å. Se2- is bonded to three equivalent Cr3+ and one Cu2+ atom to form a mixture of distorted edge and corner-sharing SeCr3Cu tetrahedra. S2- is bonded in a rectangular see-saw-like geometry to three equivalent Cr3+ and one Cu2+ atom.
DOI: 10.17188/1745800
title: Materials Data on Ga2CoNi by Materials Project

description: CoNiGa2 is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Co is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Co–Ga bond lengths are 2.50 Å. Ni is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Ni–Ga bond lengths are 2.52 Å. Ga is bonded in a body-centered cubic geometry to four equivalent Co and four equivalent Ni atoms.
DOI: 10.6084/m9.figshare.1189276
title: S3 sandstone

description: Micro-CT image of S3 sandstone and extracted networks (Dong and Blunt, 2009, DOI: http://dx.doi.org/10.1103/PhysRevE.80.036307) The image can be visualised by opening the Nrrd header file S3.nhdr in visualization software such as Paraview or ImageJ (http://fiji.sc/Fiji), You can also open the S3.nhdr file in a text editor to see the image and voxel sizes. See the link provided for further information.
DOI: 10.17188/1745801
title: Materials Data on K2CrH2F8 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: 10.17188/1745802
title: Materials Data on RbLa2Ti2NbO10 by Materials Project

description: RbLa2Ti2NbO10 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Rb1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (3.09 Å) and four longer (3.21 Å) Rb–O bond lengths. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.45 Å) and four longer (2.80 Å) La–O bond lengths. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, and faces with four equivalent TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.70–2.75 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TiO6 octahedra and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Ti–O bond distances ranging from 1.87–2.04 Å. In the second Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There is one shorter (1.70 Å) and four longer (2.02 Å) Ti–O bond length. Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.79–2.41 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent La3+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent La3+, one Ti4+, and one Nb5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to four equivalent Rb1+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to four equivalent Rb1+ and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent La3+ and two equivalent Ti4+ atoms. In the sixth O2- site, O2- is bonded to two equivalent La3+ and two equivalent Ti4+ atoms to form a mixture of distorted edge and corner-sharing OLa2Ti2 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent La3+ and two equivalent Nb5+ atoms.
DOI: 10.17188/1745806
title: Materials Data on DyInCo2 by Materials Project

description: DyCo2In crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Dy is bonded in a 1-coordinate geometry to seven Co and six equivalent In atoms. There are a spread of Dy–Co bond distances ranging from 2.65–3.10 Å. There are four shorter (3.25 Å) and two longer (3.31 Å) Dy–In bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded to four equivalent Dy, six Co, and two equivalent In atoms to form a mixture of corner, edge, and face-sharing CoDy4In2Co6 cuboctahedra. There are four shorter (2.45 Å) and two longer (2.50 Å) Co–Co bond lengths. Both Co–In bond lengths are 2.81 Å. In the second Co site, Co is bonded in a 3-coordinate geometry to three equivalent Dy, four equivalent Co, and two equivalent In atoms. Both Co–In bond lengths are 2.74 Å. In is bonded in a 12-coordinate geometry to six equivalent Dy, four Co, and two equivalent In atoms. Both In–In bond lengths are 3.28 Å.
DOI: 10.17188/1745808
title: Materials Data on Na2Te(BrO)6 by Materials Project

description: (NaBrO3)2Te(Br)4 crystallizes in the monoclinic C2 space group. The structure is one-dimensional and consists of eight hydrobromic acid molecules; two tellurium molecules; and two NaBrO3 ribbons oriented in the (0, 0, 1) direction. In each NaBrO3 ribbon, there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted bent 150 degrees geometry to four O2- atoms. There are two shorter (2.29 Å) and two longer (3.01 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are two shorter (2.30 Å) and two longer (2.86 Å) Na–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one O2- atom. The O–O bond length is 1.24 Å. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one O2- atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Na1+ and one Br1+ atom. The O–Br bond length is 1.79 Å. Br1+ is bonded in a single-bond geometry to one O2- atom.
DOI: 10.17188/1745809
title: Materials Data on Rb2ErTi(PO4)3 by Materials Project

description: Rb2ErTi(PO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 3.01–3.13 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 3.04–3.30 Å. Er3+ is bonded to six O2- atoms to form ErO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.20 Å) and three longer (2.22 Å) Er–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.98 Å) and three longer (2.00 Å) Ti–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent ErO6 octahedra and corners with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–40°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Er3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to two Rb1+, one Ti4+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Er3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Ti4+, and one P5+ atom.
DOI: 10.6084/m9.figshare.1189275
title: S2 sandstone

description: Micro-CT image of S2 sandstone and extracted networks (Dong and Blunt, 2009, DOI: http://dx.doi.org/10.1103/PhysRevE.80.036307) The image can be visualised by opening the Nrrd header file S2.nhdr in visualization software such as Paraview or ImageJ (http://fiji.sc/Fiji), You can also open the S2.nhdr file in a text editor to see the image and voxel sizes. See the link provided for further information.
DOI: 10.17188/1745810
title: Materials Data on Mn(SO6)2 by Materials Project

description: Mn(SO5)2O2 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of eight water molecules and two Mn(SO5)2 sheets oriented in the (0, 0, 1) direction. In each Mn(SO5)2 sheet, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with four equivalent SO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.79–2.02 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of S–O bond distances ranging from 1.45–1.53 Å. There are five inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Mn 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 120 degrees geometry to one Mn and one S atom. In the fifth O site, O is bonded in a single-bond geometry to one Mn atom.
DOI: 10.17188/1745811
title: Materials Data on NaLi2V3O9 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: 10.17188/1745813
title: Materials Data on Fe2IrN3 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: 10.17188/1745814
title: Materials Data on Mn2Ni3Sb(PO4)6 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: 10.17188/1745815
title: Materials Data on SrCdB2O5 by Materials Project

description: SrCdB2O5 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.28 Å. Cd2+ is bonded to six O2- atoms to form corner-sharing CdO6 octahedra. The corner-sharing octahedra tilt angles range from 43–55°. There are a spread of Cd–O bond distances ranging from 2.29–2.41 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.41 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.44 Å) B–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+, one Cd2+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Sr2+, one Cd2+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, two equivalent Cd2+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+, two equivalent Cd2+, and one B3+ atom.
DOI: 10.17188/1745817
title: Materials Data on Co(IO3)2 by Materials Project

description: Co(IO3)2 is zeta iron carbide-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with twelve equivalent IO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are two shorter (2.11 Å) and four longer (2.24 Å) Co–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Co2+ and two equivalent I5+ atoms. Both O–I bond lengths are 2.17 Å. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co2+ and two equivalent I5+ atoms. There are one shorter (2.10 Å) and one longer (2.14 Å) O–I bond lengths. I5+ is bonded to six O2- atoms to form IO6 octahedra that share corners with six equivalent CoO6 octahedra and edges with three equivalent IO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°.
DOI: 10.17188/1745818
title: Materials Data on K2ScAgCl6 by Materials Project

description: K2ScAgCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Cl1- atoms to form KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, faces with four equivalent ScCl6 octahedra, and faces with four equivalent AgCl6 octahedra. All K–Cl bond lengths are 3.69 Å. Sc3+ is bonded to six equivalent Cl1- atoms to form ScCl6 octahedra that share corners with six equivalent AgCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–Cl bond lengths are 2.50 Å. Ag1+ is bonded to six equivalent Cl1- atoms to form AgCl6 octahedra that share corners with six equivalent ScCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–Cl bond lengths are 2.72 Å. Cl1- is bonded in a distorted linear geometry to four equivalent K1+, one Sc3+, and one Ag1+ atom.