cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1285523
title: Materials Data on U2CuP2(HO)24 by Materials Project

description: U2CuP2(HO2)8(H2O)8 crystallizes in the tetragonal P4/nnc space group. The structure is three-dimensional and consists of sixteen water molecules and one U2CuP2(HO2)8 framework. In the U2CuP2(HO2)8 framework, U6+ is bonded to six O2- atoms to form UO6 octahedra that share a cornercorner with one CuO6 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.82 Å) and four longer (2.32 Å) U–O bond lengths. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent UO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.92 Å) and two longer (2.59 Å) Cu–O bond lengths. P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share corners with four equivalent UO6 octahedra. The corner-sharing octahedral tilt angles are 42°. All P–O bond lengths are 1.56 Å. H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom.
DOI: 10.17188/1285524
title: Materials Data on SrAl12O19 by Materials Project

description: SrAl12O19 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with six equivalent SrO12 cuboctahedra, edges with six equivalent AlO6 octahedra, edges with three equivalent AlO5 trigonal bipyramids, and faces with six equivalent AlO6 octahedra. There are six shorter (2.77 Å) and six longer (2.82 Å) Sr–O bond lengths. There are five inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six equivalent AlO6 octahedra, corners with three equivalent AlO5 trigonal bipyramids, faces with three equivalent SrO12 cuboctahedra, and a faceface with one AlO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There is three shorter (1.89 Å) and three longer (1.98 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with three equivalent AlO4 tetrahedra, a cornercorner with one AlO5 trigonal bipyramid, an edgeedge with one SrO12 cuboctahedra, and edges with five AlO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Al–O bond distances ranging from 1.83–2.02 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–60°. There is three shorter (1.82 Å) and one longer (1.83 Å) Al–O bond length. In the fourth Al3+ site, Al3+ is bonded to five O2- atoms to form AlO5 trigonal bipyramids that share corners with twelve AlO6 octahedra and edges with three equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 42–61°. There are three shorter (1.77 Å) and two longer (2.23 Å) Al–O bond lengths. In the fifth Al3+ site, Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent AlO4 tetrahedra and edges with six equivalent AlO6 octahedra. All Al–O bond lengths are 1.90 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Al3+ atoms. In the fourth O2- site, O2- is bonded to four Al3+ atoms to form distorted corner-sharing OAl4 tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and three Al3+ atoms.
DOI: 10.17188/1285526
title: Materials Data on Pr7Mn8O24 (SG:8) 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: 10.17188/1285527
title: Materials Data on MoSCl7O by Materials Project

description: MoOCl4SCl3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four MoOCl4 clusters and four SCl3 clusters. In each MoOCl4 cluster, Mo3+ is bonded in a 1-coordinate geometry to one O2- and four Cl1- atoms. The Mo–O bond length is 1.70 Å. There are a spread of Mo–Cl bond distances ranging from 2.34–2.47 Å. O2- is bonded in a single-bond geometry to one Mo3+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Mo3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo3+ atom. In each SCl3 cluster, S6+ is bonded in a trigonal non-coplanar geometry to three Cl1- atoms. There are one shorter (2.01 Å) and two longer (2.03 Å) S–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one S6+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one S6+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one S6+ atom.
DOI: 10.17188/1285528
title: Materials Data on YbCu(MoO4)2 by Materials Project

description: YbCu(MoO4)2 crystallizes in the orthorhombic Pbca 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 2.35–2.57 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–1.85 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–1.89 Å. Cu1+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.86 Å) and one longer (1.90 Å) Cu–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Yb3+, one Mo6+, and one Cu1+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Yb3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Yb3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Yb3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Yb3+, one Mo6+, and one Cu1+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Yb3+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Yb3+, one Mo6+, and one Cu1+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Yb3+ and one Mo6+ atom.
DOI: 10.17188/1285529
title: Materials Data on Na2Co5Mo4(ClO4)4 by Materials Project

description: Na2Mo4Co5(O4Cl)4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to three O2- and four equivalent Cl1- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.81 Å. There are two shorter (3.02 Å) and two longer (3.16 Å) Na–Cl bond lengths. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with six equivalent CoClO5 octahedra. The corner-sharing octahedra tilt angles range from 42–62°. There are a spread of Mo–O bond distances ranging from 1.75–1.85 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with five CoCl4O2 octahedra. The corner-sharing octahedra tilt angles range from 21–53°. There are a spread of Mo–O bond distances ranging from 1.78–1.85 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to two equivalent O2- and four equivalent Cl1- atoms to form CoCl4O2 octahedra that share corners with four equivalent CoClO5 octahedra and corners with two equivalent MoO4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. Both Co–O bond lengths are 2.04 Å. All Co–Cl bond lengths are 2.54 Å. In the second Co2+ site, Co2+ is bonded to five O2- and one Cl1- atom to form CoClO5 octahedra that share a cornercorner with one CoCl4O2 octahedra, corners with five MoO4 tetrahedra, and edges with two equivalent CoClO5 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Co–O bond distances ranging from 2.04–2.23 Å. The Co–Cl bond length is 2.45 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two equivalent Co2+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Co2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two equivalent Co2+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one Mo6+, and one Co2+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two equivalent Co2+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one Mo6+ atom. Cl1- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two Co2+ atoms.
DOI: 10.17188/1285531
title: Materials Data on KMoCl4O by Materials Project

description: KMoOCl4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted body-centered cubic geometry to two O2- and six Cl1- atoms. There are one shorter (3.05 Å) and one longer (3.21 Å) K–O bond lengths. There are a spread of K–Cl bond distances ranging from 3.26–3.42 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.30–3.94 Å. There are two inequivalent Mo5+ sites. In the first Mo5+ site, Mo5+ is bonded in a 1-coordinate geometry to one O2- and four Cl1- atoms. The Mo–O bond length is 1.70 Å. There are three shorter (2.39 Å) and one longer (2.41 Å) Mo–Cl bond lengths. In the second Mo5+ site, Mo5+ is bonded in a 1-coordinate geometry to one O2- and four Cl1- atoms. The Mo–O bond length is 1.70 Å. There are a spread of Mo–Cl bond distances ranging from 2.38–2.42 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Mo5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Mo5+ atom. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one K1+ and one Mo5+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two K1+ and one Mo5+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Mo5+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Mo5+ atom. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent K1+ and one Mo5+ atom. In the sixth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two K1+ and one Mo5+ atom. In the seventh Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent K1+ and one Mo5+ atom. In the eighth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two equivalent K1+ and one Mo5+ atom.
DOI: 10.17188/1285532
title: Materials Data on Ag6Mo10O33 (SG: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.13667813
title: The experimental dataset of scattering loss distribution of Solid-Core Polarization-Maintaining Photonic Crystal Fibers

description: Different lines in this dataset represent simulation scattering loss at azimuth from 0° to 315° step 45° respectively. The loss data is log Kow of specific value between scattering intensity and import intensity. The data in one line is the loss distribution at scattering angle range from about 20° to 160°.
DOI: 10.6084/m9.figshare.13667813.v1
title: The experimental dataset of scattering loss distribution of Solid-Core Polarization-Maintaining Photonic Crystal Fibers

description: Different lines in this dataset represent simulation scattering loss at azimuth from 0° to 315° step 45° respectively. The loss data is log Kow of specific value between scattering intensity and import intensity. The data in one line is the loss distribution at scattering angle range from about 20° to 160°.
DOI: 10.17188/1285537
title: Materials Data on KV3Cu5O13 (SG: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: 10.17188/1285538
title: Materials Data on BaVCdP2O9 by Materials Project

description: BaVCdP2O9 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.20 Å. V4+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with four equivalent PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.63–2.04 Å. Cd2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.21–2.76 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent VO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one V4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Cd2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one V4+, one Cd2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Cd2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Ba2+ and one V4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two equivalent Cd2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one V4+, one Cd2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one V4+, and one P5+ atom.
DOI: 10.17188/1285539
title: Materials Data on KCa9Co(PO4)7 (SG:161) 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: 10.17188/1285540
title: Materials Data on VTe4Cl4O by Materials Project

description: VTe3OCl4Te crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional and consists of sixteen telloy molecules and one VTe3OCl4 framework. In the VTe3OCl4 framework, V2+ is bonded to two equivalent O2- and four Cl1- atoms to form distorted corner-sharing VCl4O2 octahedra. The corner-sharing octahedral tilt angles are 0°. There is one shorter (1.70 Å) and one longer (1.99 Å) V–O bond length. There are a spread of V–Cl bond distances ranging from 2.40–2.46 Å. There are three inequivalent Te1+ sites. In the first Te1+ site, Te1+ is bonded in a distorted bent 120 degrees geometry to two Cl1- atoms. There are one shorter (3.28 Å) and one longer (3.33 Å) Te–Cl bond lengths. In the second Te1+ site, Te1+ is bonded in a single-bond geometry to one Cl1- atom. The Te–Cl bond length is 3.13 Å. In the third Te1+ site, Te1+ is bonded in a single-bond geometry to one Cl1- atom. The Te–Cl bond length is 3.22 Å. O2- is bonded in a linear geometry to two equivalent V2+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one V2+ and one Te1+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one V2+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one V2+ and two Te1+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one V2+ and one Te1+ atom.
DOI: 10.17188/1285541
title: Materials Data on CoSiO3 by Materials Project

description: CoSiO3 is Esseneite-derived structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six SiO4 tetrahedra and edges with five CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.06–2.21 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with six SiO4 tetrahedra, edges with three equivalent CoO6 octahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Co–O bond distances ranging from 2.00–2.56 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with five CoO6 octahedra, corners with two equivalent SiO4 tetrahedra, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 34–61°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with seven CoO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–73°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Co2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Co2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Co2+ and two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Co2+ and two equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to two Co2+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one Si4+ atom.
DOI: 10.17188/1285544
title: Materials Data on NaCa9Co(PO4)7 (SG:161) 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: 10.17188/1285545
title: Materials Data on MnSi6Pb8O21 by Materials Project

description: MnPb8Si6O21 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Mn2+ is bonded to six equivalent O2- atoms to form distorted MnO6 pentagonal pyramids that share corners with six equivalent SiO4 tetrahedra and faces with two equivalent PbO6 octahedra. All Mn–O bond lengths are 2.25 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.28–2.62 Å. In the second Pb2+ site, Pb2+ is bonded to six O2- atoms to form distorted PbO6 octahedra that share corners with six equivalent SiO4 tetrahedra and a faceface with one MnO6 pentagonal pyramid. There are three shorter (2.54 Å) and three longer (2.71 Å) Pb–O bond lengths. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent PbO6 octahedra, a cornercorner with one MnO6 pentagonal pyramid, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–69°. There are a spread of Si–O bond distances ranging from 1.64–1.68 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Mn2+, two Pb2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one Si4+ atom.
DOI: 10.17188/1285546
title: Materials Data on Co8Te(AsO8)2 (SG:64) 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