cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1745865
title: Materials Data on Cd(PN2)2 by Materials Project

description: Cd(PN2)2 crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. there are four inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 9-coordinate geometry to six equivalent N3- atoms. All Cd–N bond lengths are 2.66 Å. In the second Cd2+ site, Cd2+ is bonded in a 9-coordinate geometry to nine N3- atoms. There are a spread of Cd–N bond distances ranging from 2.61–2.91 Å. In the third Cd2+ site, Cd2+ is bonded in a 2-coordinate geometry to four N3- atoms. There are two shorter (2.30 Å) and two longer (2.68 Å) Cd–N bond lengths. In the fourth Cd2+ site, Cd2+ is bonded in a 2-coordinate geometry to five N3- atoms. There are a spread of Cd–N bond distances ranging from 2.31–2.91 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four N3- atoms to form corner-sharing PN4 tetrahedra. There are a spread of P–N bond distances ranging from 1.56–1.66 Å. In the second P5+ site, P5+ is bonded to four N3- atoms to form corner-sharing PN4 tetrahedra. There are a spread of P–N bond distances ranging from 1.57–1.66 Å. In the third P5+ site, P5+ is bonded to four N3- atoms to form corner-sharing PN4 tetrahedra. There are a spread of P–N bond distances ranging from 1.57–1.67 Å. In the fourth P5+ site, P5+ is bonded to four N3- atoms to form corner-sharing PN4 tetrahedra. There are a spread of P–N bond distances ranging from 1.59–1.67 Å. There are twelve inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to two equivalent P5+ atoms. In the second N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent Cd2+ and two equivalent P5+ atoms. In the third N3- site, N3- is bonded in a linear geometry to two Cd2+ and two P5+ atoms. In the fourth N3- site, N3- is bonded in a linear geometry to two equivalent P5+ atoms. In the fifth N3- site, N3- is bonded in a distorted trigonal planar geometry to one Cd2+ and two P5+ atoms. In the sixth N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two equivalent Cd2+ and two equivalent P5+ atoms. In the seventh N3- site, N3- is bonded in a 4-coordinate geometry to two equivalent Cd2+ and two equivalent P5+ atoms. In the eighth N3- site, N3- is bonded in a distorted trigonal planar geometry to one Cd2+ and two P5+ atoms. In the ninth N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent Cd2+ and two equivalent P5+ atoms. In the tenth N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent Cd2+ and two equivalent P5+ atoms. In the eleventh N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two equivalent Cd2+ and two equivalent P5+ atoms. In the twelfth N3- site, N3- is bonded in a trigonal planar geometry to one Cd2+ and two P5+ atoms.
DOI: 10.17188/1745866
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 crystallizes in the tetragonal P4/nnc space group. The structure is three-dimensional. Ce4+ is bonded to four Se2- atoms to form distorted corner-sharing CeSe4 trigonal pyramids. There are a spread of Ce–Se bond distances ranging from 2.67–2.81 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a linear geometry to two equivalent Ce4+ atoms. In the second Se2- site, Se2- is bonded in a bent 120 degrees geometry to two equivalent Ce4+ atoms. In the third Se2- site, Se2- is bonded in a water-like geometry to two equivalent Ce4+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ce4+ atoms.
DOI: 10.17188/1745867
title: Materials Data on LiDySe2 by Materials Project

description: LiDySe2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Li1+ is bonded to six Se2- atoms to form LiSe6 octahedra that share corners with six equivalent LiSe6 octahedra, edges with four equivalent LiSe6 octahedra, and edges with eight equivalent DySe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.79 Å) and four longer (2.89 Å) Li–Se bond lengths. Dy3+ is bonded to six Se2- atoms to form DySe6 octahedra that share corners with six equivalent DySe6 octahedra, edges with four equivalent DySe6 octahedra, and edges with eight equivalent LiSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.79 Å) and four longer (2.89 Å) Dy–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Li1+ and four equivalent Dy3+ atoms to form a mixture of edge and corner-sharing SeLi2Dy4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Se2- site, Se2- is bonded to four equivalent Li1+ and two equivalent Dy3+ atoms to form SeLi4Dy2 octahedra that share corners with six equivalent SeLi4Dy2 octahedra and edges with twelve SeLi2Dy4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1745869
title: Materials Data on TiH9(SO6)2 by Materials Project

description: TiH9(SO6)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent SO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.98–2.12 Å. There are five 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 linear geometry to two O2- atoms. There is one shorter (1.10 Å) and one longer (1.37 Å) H–O bond length. In the third 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 fourth 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 fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–38°. 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 distorted water-like geometry to one Ti3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti3+ and one S6+ atom. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three H1+ atoms.
DOI: 10.17188/1745870
title: Materials Data on K2NdCl5 by Materials Project

description: K2NdCl5 crystallizes in the orthorhombic Pnma 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 3.21–3.46 Å. Nd3+ is bonded to seven Cl1- atoms to form distorted edge-sharing NdCl7 pentagonal bipyramids. There are a spread of Nd–Cl bond distances ranging from 2.79–2.87 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four equivalent K1+ and one Nd3+ atom to form distorted ClK4Nd trigonal bipyramids that share corners with four equivalent ClK2Nd2 tetrahedra, corners with eight ClK4Nd trigonal bipyramids, edges with four equivalent ClK2Nd2 tetrahedra, an edgeedge with one ClK4Nd trigonal bipyramid, and a faceface with one ClK4Nd trigonal bipyramid. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Nd3+ atom. In the third Cl1- site, Cl1- is bonded to four equivalent K1+ and one Nd3+ atom to form distorted ClK4Nd trigonal bipyramids that share corners with eight equivalent ClK2Nd2 tetrahedra, corners with four equivalent ClK4Nd trigonal bipyramids, edges with two equivalent ClK2Nd2 tetrahedra, edges with three ClK4Nd trigonal bipyramids, and a faceface with one ClK4Nd trigonal bipyramid. In the fourth Cl1- site, Cl1- is bonded to two equivalent K1+ and two equivalent Nd3+ atoms to form distorted ClK2Nd2 tetrahedra that share corners with six equivalent ClK2Nd2 tetrahedra, corners with six ClK4Nd trigonal bipyramids, an edgeedge with one ClK2Nd2 tetrahedra, and edges with three ClK4Nd trigonal bipyramids.
DOI: 10.17188/1745871
title: Materials Data on Dy2MnCoO6 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: 10.17188/1745872
title: Materials Data on ZrCo4Si by Materials Project

description: ZrCo4Si crystallizes in the cubic F-43m space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to twelve equivalent Co and four equivalent Si atoms. All Zr–Co bond lengths are 2.78 Å. All Zr–Si bond lengths are 2.90 Å. Co is bonded to three equivalent Zr, six equivalent Co, and three equivalent Si atoms to form a mixture of edge, corner, and face-sharing CoZr3Co6Si3 cuboctahedra. There are three shorter (2.34 Å) and three longer (2.40 Å) Co–Co bond lengths. All Co–Si bond lengths are 2.78 Å. Si is bonded in a 4-coordinate geometry to four equivalent Zr and twelve equivalent Co atoms.
DOI: 10.17188/1745873
title: Materials Data on Sr3Ca5Mn8O22 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: 10.17188/1745874
title: Materials Data on Dy4Mo4O11 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: 10.17188/1745875
title: Materials Data on Sr3U by Materials Project

description: Sr3U 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 U atoms to form distorted SrSr8U4 cuboctahedra that share corners with twelve equivalent SrSr8U4 cuboctahedra, edges with eight equivalent USr12 cuboctahedra, edges with sixteen equivalent SrSr8U4 cuboctahedra, faces with four equivalent USr12 cuboctahedra, and faces with fourteen equivalent SrSr8U4 cuboctahedra. All Sr–Sr bond lengths are 3.97 Å. All Sr–U bond lengths are 3.97 Å. U is bonded to twelve equivalent Sr atoms to form USr12 cuboctahedra that share corners with twelve equivalent USr12 cuboctahedra, edges with twenty-four equivalent SrSr8U4 cuboctahedra, faces with six equivalent USr12 cuboctahedra, and faces with twelve equivalent SrSr8U4 cuboctahedra.
DOI: 10.6084/m9.figshare.1189262
title: Micro-CT images

description: Micro-CT images of different rocktypes. The images can be visualised by opening the Nrrd header files provided (.nhdr suffix) in visualization software such as Paraview or ImageJ (http://fiji.sc/Fiji), You can also open the .nhdr file in a text editor to see the image and voxel sizes. See the link provided for further information.
DOI: 10.17188/1745876
title: Materials Data on LiFe2(SiO4)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: 10.17188/1745879
title: Materials Data on Li4Co15O28 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: 10.17188/1745880
title: Materials Data on FeSbO4 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: 10.17188/1745881
title: Materials Data on Tl2Rh3S2 by Materials Project

description: Rh3Tl2S2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Rh is bonded to four Tl and two equivalent S atoms to form distorted RhTl4S2 octahedra that share corners with two equivalent TlRh6S2 hexagonal bipyramids, corners with twelve equivalent RhTl4S2 octahedra, and faces with four equivalent RhTl4S2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. There are two shorter (2.88 Å) and two longer (2.90 Å) Rh–Tl bond lengths. Both Rh–S bond lengths are 2.31 Å. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a hexagonal planar geometry to six equivalent Rh atoms. In the second Tl site, Tl is bonded to six equivalent Rh and two equivalent S atoms to form TlRh6S2 hexagonal bipyramids that share corners with six equivalent TlRh6S2 hexagonal bipyramids and corners with six equivalent RhTl4S2 octahedra. The corner-sharing octahedral tilt angles are 46°. Both Tl–S bond lengths are 3.15 Å. S is bonded in a 4-coordinate geometry to three equivalent Rh and one Tl atom.
DOI: 10.17188/1745883
title: Materials Data on MoPb by Materials Project

description: PbMo crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Mo is bonded to four equivalent Mo and eight equivalent Pb atoms to form distorted MoMo4Pb8 cuboctahedra that share corners with four equivalent MoMo4Pb8 cuboctahedra, corners with eight equivalent PbMo8Pb4 cuboctahedra, edges with eight equivalent PbMo8Pb4 cuboctahedra, edges with sixteen equivalent MoMo4Pb8 cuboctahedra, faces with eight equivalent MoMo4Pb8 cuboctahedra, and faces with ten equivalent PbMo8Pb4 cuboctahedra. All Mo–Mo bond lengths are 3.17 Å. There are four shorter (2.92 Å) and four longer (3.17 Å) Mo–Pb bond lengths. Pb is bonded to eight equivalent Mo and four equivalent Pb atoms to form distorted PbMo8Pb4 cuboctahedra that share corners with four equivalent PbMo8Pb4 cuboctahedra, corners with eight equivalent MoMo4Pb8 cuboctahedra, edges with eight equivalent MoMo4Pb8 cuboctahedra, edges with sixteen equivalent PbMo8Pb4 cuboctahedra, faces with eight equivalent PbMo8Pb4 cuboctahedra, and faces with ten equivalent MoMo4Pb8 cuboctahedra. All Pb–Pb bond lengths are 3.17 Å.
DOI: 10.17188/1745884
title: Materials Data on Fe(C2N3)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: 10.17188/1745885
title: Materials Data on Mn2CuN2 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: 10.17188/1745886
title: Materials Data on Li2CoO3 by Materials Project

description: Li2CoO3 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent CoO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Li–O bond distances ranging from 2.06–2.18 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent CoO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 1.98–2.19 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of Li–O bond distances ranging from 1.99–2.22 Å. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Co–O bond distances ranging from 1.74–2.22 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two equivalent Co4+ atoms to form a mixture of corner and edge-sharing OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the second O2- site, O2- is bonded to five Li1+ and one Co4+ atom to form a mixture of corner and edge-sharing OLi5Co octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the third O2- site, O2- is bonded to three Li1+ and three equivalent Co4+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–9°.
DOI: 10.17188/1745888
title: Materials Data on BiPtO3 by Materials Project

description: PtBiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pt5+ is bonded to six equivalent O2- atoms to form PtO6 octahedra that share corners with six equivalent PtO6 octahedra and faces with eight equivalent BiO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pt–O bond lengths are 2.04 Å. Bi1+ is bonded to twelve equivalent O2- atoms to form BiO12 cuboctahedra that share corners with twelve equivalent BiO12 cuboctahedra, faces with six equivalent BiO12 cuboctahedra, and faces with eight equivalent PtO6 octahedra. All Bi–O bond lengths are 2.88 Å. O2- is bonded in a distorted linear geometry to two equivalent Pt5+ and four equivalent Bi1+ atoms.
DOI: 10.17188/1745889
title: Materials Data on ScB2Ir3 by Materials Project

description: ScIr3B2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Sc is bonded in a 12-coordinate geometry to two equivalent Sc, twelve equivalent Ir, and six equivalent B atoms. Both Sc–Sc bond lengths are 3.06 Å. All Sc–Ir bond lengths are 3.13 Å. All Sc–B bond lengths are 3.16 Å. Ir is bonded in a distorted square co-planar geometry to four equivalent Sc and four equivalent B atoms. All Ir–B bond lengths are 2.20 Å. B is bonded in a 6-coordinate geometry to three equivalent Sc and six equivalent Ir atoms.
DOI: 10.17188/1745890
title: Materials Data on RbFeO2 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: 10.17188/1745891
title: Materials Data on RbAlCl4 by Materials Project

description: RbAlCl4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.47–3.84 Å. Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Al–Cl bond distances ranging from 2.15–2.17 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Rb1+ and one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Rb1+ and one Al3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one Al3+ atom.
DOI: 10.17188/1745893
title: Materials Data on SrLaCoO4 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: 10.17188/1745894
title: Materials Data on SmMoO4F 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: 10.17188/1745896
title: Materials Data on VBrO 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: 10.17188/1745897
title: Materials Data on NaRh(N2O3)4 by Materials Project

description: Na(NO2)6RhN2 is Heusler structured and crystallizes in the cubic Fm-3 space group. The structure is zero-dimensional and consists of eight ammonia molecules, four rhodium molecules, and four Na(NO2)6 clusters. In each Na(NO2)6 cluster, Na1+ is bonded in a cuboctahedral geometry to twelve equivalent O2- atoms. All Na–O bond lengths are 2.89 Å. N+2.50+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.23 Å. O2- is bonded in a single-bond geometry to one Na1+ and one N+2.50+ atom.
DOI: 10.17188/1745898
title: Materials Data on FeTe2ClO5 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: 10.17188/1745899
title: Materials Data on V3O5F 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