cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1747898
title: Materials Data on AgSb(PbS2)2 by Materials Project

description: AgSb(PbS2)2 is Caswellsilverite-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ag1+ is bonded to six S2- atoms to form AgS6 octahedra that share corners with two equivalent SbS6 octahedra, corners with four equivalent AgS6 octahedra, edges with four equivalent SbS6 octahedra, and edges with eight equivalent PbS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.87 Å) and two longer (3.33 Å) Ag–S bond lengths. Pb2+ is bonded to six S2- atoms to form PbS6 octahedra that share corners with six equivalent PbS6 octahedra, edges with four equivalent AgS6 octahedra, edges with four equivalent PbS6 octahedra, and edges with four equivalent SbS6 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are four shorter (2.89 Å) and two longer (3.02 Å) Pb–S bond lengths. Sb3+ is bonded to six S2- atoms to form SbS6 octahedra that share corners with two equivalent AgS6 octahedra, corners with four equivalent SbS6 octahedra, edges with four equivalent AgS6 octahedra, and edges with eight equivalent PbS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.71 Å) and four longer (2.87 Å) Sb–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ag1+, two equivalent Pb2+, and two equivalent Sb3+ atoms to form a mixture of corner and edge-sharing SAg2Sb2Pb2 octahedra. The corner-sharing octahedral tilt angles are 0°. Both S–Ag bond lengths are 2.87 Å. Both S–Sb bond lengths are 2.87 Å. In the second S2- site, S2- is bonded to one Ag1+, four equivalent Pb2+, and one Sb3+ atom to form SAgSbPb4 octahedra that share corners with six equivalent SAgSbPb4 octahedra and edges with twelve SAg2Sb2Pb2 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the third S2- site, S2- is bonded to two equivalent Ag1+, two equivalent Pb2+, and two equivalent Sb3+ atoms to form SAg2Sb2Pb2 octahedra that share corners with six SAg2Sb2Pb2 octahedra and edges with twelve SAgSbPb4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1747899
title: Materials Data on YCo4Ge by Materials Project

description: YCo4Ge crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Y is bonded in a 6-coordinate geometry to fourteen Co and four equivalent Ge atoms. There are a spread of Y–Co bond distances ranging from 2.84–3.17 Å. All Y–Ge bond lengths are 3.19 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to three equivalent Y, four equivalent Co, and two equivalent Ge atoms. All Co–Co bond lengths are 2.46 Å. Both Co–Ge bond lengths are 2.46 Å. In the second Co site, Co is bonded to four equivalent Y, six Co, and two equivalent Ge atoms to form distorted CoY4Co6Ge2 cuboctahedra that share corners with four equivalent GeY4Co8 cuboctahedra, corners with twelve equivalent CoY4Co6Ge2 cuboctahedra, edges with four equivalent GeY4Co8 cuboctahedra, edges with six equivalent CoY4Co6Ge2 cuboctahedra, faces with four equivalent GeY4Co8 cuboctahedra, and faces with six equivalent CoY4Co6Ge2 cuboctahedra. Both Co–Co bond lengths are 2.48 Å. Both Co–Ge bond lengths are 2.47 Å. Ge is bonded to four equivalent Y and eight Co atoms to form distorted GeY4Co8 cuboctahedra that share corners with eight equivalent CoY4Co6Ge2 cuboctahedra, corners with eight equivalent GeY4Co8 cuboctahedra, edges with two equivalent GeY4Co8 cuboctahedra, edges with eight equivalent CoY4Co6Ge2 cuboctahedra, faces with two equivalent GeY4Co8 cuboctahedra, and faces with eight equivalent CoY4Co6Ge2 cuboctahedra.
DOI: 10.17188/1747900
title: Materials Data on LiFeP2O7 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: 10.17188/1747901
title: Materials Data on MnAlIr2 by Materials Project

description: MnIr2Al is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mn is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Mn–Ir bond lengths are 2.63 Å. Ir is bonded in a body-centered cubic geometry to four equivalent Mn and four equivalent Al atoms. All Ir–Al bond lengths are 2.59 Å. Al is bonded in a body-centered cubic geometry to eight equivalent Ir atoms.
DOI: 10.17188/1747902
title: Materials Data on Al2TcIr by Materials Project

description: TcIrAl2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two TcIrAl2 ribbons oriented in the (1, 0, 0) direction. Tc is bonded in a linear geometry to two equivalent Al atoms. Both Tc–Al bond lengths are 2.43 Å. Ir is bonded in a linear geometry to two equivalent Al atoms. Both Ir–Al bond lengths are 2.38 Å. Al is bonded in a linear geometry to one Tc and one Ir atom.
DOI: 10.17188/1747904
title: Materials Data on Ta2Fe4O9 by Materials Project

description: Fe4Ta2O9 is Ilmenite-like structured and crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with nine FeO6 octahedra, edges with three equivalent FeO6 octahedra, and a faceface with one TaO6 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. There are three shorter (1.92 Å) and three longer (2.14 Å) Ta–O bond lengths. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with three equivalent FeO6 octahedra, corners with six equivalent TaO6 octahedra, edges with three equivalent FeO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. There are three shorter (2.14 Å) and three longer (2.23 Å) Fe–O bond lengths. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with three equivalent TaO6 octahedra, corners with six FeO6 octahedra, edges with three equivalent TaO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–68°. There are three shorter (2.10 Å) and three longer (2.30 Å) Fe–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ta5+ and three Fe2+ atoms. In the second O2- site, O2- is bonded to two equivalent Ta5+ and two equivalent Fe2+ atoms to form a mixture of distorted edge and corner-sharing OTa2Fe2 trigonal pyramids.
DOI: 10.17188/1747905
title: Materials Data on Li2V3(P2O7)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: 10.6084/m9.figshare.13708648
title: Appendix Anonymised - What are the Perceptions of the Barriers to Teaching and Learning in a New Zealand Hospice?

description: Data/appendix for the study entitled, 'What are the Perceptions of the Barriers to Teaching and Learning in a New Zealand Hospice?'
DOI: 10.17188/1747906
title: Materials Data on AlB3H14N 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.13708648.v1
title: Appendix Anonymised - What are the Perceptions of the Barriers to Teaching and Learning in a New Zealand Hospice?

description: Data/appendix for the study entitled, 'What are the Perceptions of the Barriers to Teaching and Learning in a New Zealand Hospice?'
DOI: 10.17188/1747907
title: Materials Data on Li5Mn7O15 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: 10.17188/1747908
title: Materials Data on GdMoC2 by Materials Project

description: GdMoC2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Gd3+ is bonded to seven C4- atoms to form distorted GdC7 pentagonal bipyramids that share corners with four equivalent GdC7 pentagonal bipyramids, corners with three equivalent MoC5 trigonal bipyramids, edges with four equivalent GdC7 pentagonal bipyramids, edges with seven equivalent MoC5 trigonal bipyramids, and faces with two equivalent GdC7 pentagonal bipyramids. There are a spread of Gd–C bond distances ranging from 2.47–2.67 Å. Mo5+ is bonded to five C4- atoms to form MoC5 trigonal bipyramids that share corners with three equivalent GdC7 pentagonal bipyramids, corners with four equivalent MoC5 trigonal bipyramids, edges with seven equivalent GdC7 pentagonal bipyramids, and edges with two equivalent MoC5 trigonal bipyramids. There are a spread of Mo–C bond distances ranging from 2.07–2.26 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to four equivalent Gd3+ and two equivalent Mo5+ atoms to form a mixture of corner, edge, and face-sharing CGd4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 9–60°. In the second C4- site, C4- is bonded to three equivalent Gd3+ and three equivalent Mo5+ atoms to form a mixture of corner, edge, and face-sharing CGd3Mo3 octahedra. The corner-sharing octahedra tilt angles range from 9–60°.
DOI: 10.17188/1747909
title: Materials Data on Li4Mn3CoO8 by Materials Project

description: Li4Mn3CoO8 is Caswellsilverite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with five MnO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–14°. There are a spread of Li–O bond distances ranging from 2.12–2.20 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four MnO6 octahedra, an edgeedge with one CoO6 octahedra, edges with five MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Li–O bond distances ranging from 2.09–2.52 Å. There are two inequivalent Mn+2.67+ sites. In the first Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Mn–O bond distances ranging from 1.94–2.30 Å. In the second Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–14°. There are a spread of Mn–O bond distances ranging from 1.96–2.27 Å. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Co–O bond distances ranging from 1.95–2.00 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, two Mn+2.67+, and one Co4+ atom to form a mixture of edge and corner-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the second O2- site, O2- is bonded to three Li1+, two equivalent Mn+2.67+, and one Co4+ atom to form a mixture of edge and corner-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the third O2- site, O2- is bonded to three Li1+, two Mn+2.67+, and one Co4+ atom to form a mixture of distorted edge and corner-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the fourth O2- site, O2- is bonded to three Li1+ and three Mn+2.67+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–8°.
DOI: 10.17188/1747910
title: Materials Data on CuS2(N2O3)2 by Materials Project

description: CuN4(SO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two nsc1302 molecules and four sulfur trioxide molecules.
DOI: 10.17188/1747911
title: Materials Data on MgAlCu3Se4 by Materials Project

description: MgCu3AlSe4 crystallizes in the cubic P-43m space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent Se2- atoms to form MgSe4 tetrahedra that share corners with four equivalent AlSe4 tetrahedra and corners with twelve equivalent CuSe4 tetrahedra. All Mg–Se bond lengths are 2.59 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent MgSe4 tetrahedra, corners with eight equivalent CuSe4 tetrahedra, and edges with two equivalent AlSe4 tetrahedra. All Cu–Se bond lengths are 2.48 Å. Al3+ is bonded to four equivalent Se2- atoms to form AlSe4 tetrahedra that share corners with four equivalent MgSe4 tetrahedra and edges with six equivalent CuSe4 tetrahedra. All Al–Se bond lengths are 2.42 Å. Se2- is bonded in a distorted pentagonal planar geometry to one Mg2+, three equivalent Cu1+, and one Al3+ atom.
DOI: 10.17188/1747912
title: Materials Data on Li2MnP2O7 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: 10.17188/1747913
title: Materials Data on Sr2Fe3Sb(PO4)6 by Materials Project

description: Sr2Fe3Sb(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.54 Å) and three longer (2.67 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded in a hexagonal planar geometry to six O2- atoms. There are three shorter (2.59 Å) and three longer (2.60 Å) Sr–O bond lengths. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.99 Å) and three longer (2.07 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.96 Å) and three longer (2.06 Å) Fe–O bond lengths. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.97 Å) and three longer (2.05 Å) Fe–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.97 Å) and three longer (2.02 Å) Sb–O bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 29–37°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 31–35°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Sb5+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Fe3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Fe3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Fe3+, and one P5+ atom.
DOI: 10.17188/1747914
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: 10.17188/1747916
title: Materials Data on Mg3Cr by Materials Project

description: Mg3Cr crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted trigonal planar geometry to four equivalent Mg and three equivalent Cr atoms. There are a spread of Mg–Mg bond distances ranging from 3.06–3.43 Å. There are one shorter (2.81 Å) and two longer (2.83 Å) Mg–Cr bond lengths. In the second Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Mg and four equivalent Cr atoms. There are one shorter (2.96 Å) and one longer (3.22 Å) Mg–Mg bond lengths. There are a spread of Mg–Cr bond distances ranging from 2.86–3.25 Å. In the third Mg site, Mg is bonded in a 3-coordinate geometry to eight Mg and four equivalent Cr atoms. Both Mg–Mg bond lengths are 2.97 Å. There are a spread of Mg–Cr bond distances ranging from 2.97–3.29 Å. Cr is bonded in a 11-coordinate geometry to eleven Mg atoms.
DOI: 10.17188/1747917
title: Materials Data on YbIn2Pt by Materials Project

description: YbPtIn2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Yb is bonded in a 3-coordinate geometry to three equivalent Pt and ten equivalent In atoms. There are one shorter (2.96 Å) and two longer (3.11 Å) Yb–Pt bond lengths. There are a spread of Yb–In bond distances ranging from 3.37–3.49 Å. Pt is bonded in a 9-coordinate geometry to three equivalent Yb and six equivalent In atoms. There are two shorter (2.82 Å) and four longer (2.84 Å) Pt–In bond lengths. In is bonded in a 3-coordinate geometry to five equivalent Yb and three equivalent Pt atoms.
DOI: 10.17188/1747918
title: Materials Data on Ni3B7ClO13 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: 10.17188/1747919
title: Materials Data on Li32Mn13Cr3O48 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: 10.17188/1747920
title: Materials Data on Li2Fe(CO3)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: 10.17188/1747921
title: Materials Data on U3Pt by Materials Project

description: U3Pt is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded to four equivalent U and four equivalent Pt atoms to form a mixture of distorted face, edge, and corner-sharing UU4Pt4 tetrahedra. All U–U bond lengths are 2.94 Å. All U–Pt bond lengths are 2.94 Å. In the second U site, U is bonded in a 8-coordinate geometry to eight equivalent U and six equivalent Pt atoms. All U–Pt bond lengths are 3.39 Å. Pt is bonded in a distorted body-centered cubic geometry to fourteen U atoms.
DOI: 10.17188/1747922
title: Materials Data on Sr2FeWO6 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: 10.17188/1747923
title: Materials Data on Si2TcRu 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: 10.17188/1747926
title: Materials Data on DyErAl4 by Materials Project

description: ErDyAl4 is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to four equivalent Dy and twelve equivalent Al atoms. All Er–Dy bond lengths are 3.40 Å. All Er–Al bond lengths are 3.25 Å. Dy is bonded in a 12-coordinate geometry to four equivalent Er and twelve equivalent Al atoms. All Dy–Al bond lengths are 3.25 Å. Al is bonded to three equivalent Er, three equivalent Dy, and six equivalent Al atoms to form a mixture of face, edge, and corner-sharing AlDy3Er3Al6 cuboctahedra. All Al–Al bond lengths are 2.77 Å.
DOI: 10.17188/1747927
title: Materials Data on ErGaO3 by Materials Project

description: ErGaO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Er3+ is bonded to twelve equivalent O2- atoms to form ErO12 cuboctahedra that share corners with twelve equivalent ErO12 cuboctahedra, faces with six equivalent ErO12 cuboctahedra, and faces with eight equivalent GaO6 octahedra. All Er–O bond lengths are 2.70 Å. Ga3+ is bonded to six equivalent O2- atoms to form GaO6 octahedra that share corners with six equivalent GaO6 octahedra and faces with eight equivalent ErO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ga–O bond lengths are 1.91 Å. O2- is bonded in a distorted linear geometry to four equivalent Er3+ and two equivalent Ga3+ atoms.