cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1741433
title: Materials Data on Rb8AsO3 by Materials Project

description: Rb8AsO3 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb1+ is bonded to one As2- and three equivalent O2- atoms to form a mixture of distorted edge and corner-sharing RbAsO3 tetrahedra. The Rb–As bond length is 3.32 Å. All Rb–O bond lengths are 3.10 Å. As2- is bonded in a body-centered cubic geometry to eight equivalent Rb1+ atoms. O2- is bonded in a body-centered cubic geometry to eight equivalent Rb1+ atoms.
DOI: 10.17188/1741435
title: Materials Data on LuAg(WO4)2 by Materials Project

description: LuAg(WO4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Lu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.28–2.53 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form distorted edge-sharing WO6 octahedra. There are a spread of W–O bond distances ranging from 1.82–2.14 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form distorted edge-sharing WO6 octahedra. There are a spread of W–O bond distances ranging from 1.81–2.20 Å. Ag1+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.35–2.95 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Lu3+, two W6+, and one Ag1+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Lu3+, one W6+, and one Ag1+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Lu3+, one W6+, and one Ag1+ atom. In the fourth O2- site, O2- is bonded to three W6+ and one Ag1+ atom to form distorted edge-sharing OAgW3 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Lu3+, one W6+, and one Ag1+ atom.
DOI: 10.17188/1741436
title: Materials Data on TaFeO4 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: 10.17188/1741437
title: Materials Data on DyHoHg2 by Materials Project

description: HoDyHg2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ho is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Ho–Hg bond lengths are 3.22 Å. Dy is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Dy–Hg bond lengths are 3.22 Å. Hg is bonded in a body-centered cubic geometry to four equivalent Ho and four equivalent Dy atoms.
DOI: 10.17188/1741438
title: Materials Data on SbC4S2Cl3O2 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: 10.17188/1741439
title: Materials Data on BaWO4 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: 10.17188/1741442
title: Materials Data on Hg5(ClO)4 by Materials Project

description: Hg5(OCl)4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Hg5(OCl)4 sheet oriented in the (1, 0, 1) direction. there are three inequivalent Hg sites. In the first Hg site, Hg is bonded in a 2-coordinate geometry to two O and three Cl atoms. There are one shorter (2.12 Å) and one longer (2.17 Å) Hg–O bond lengths. There are a spread of Hg–Cl bond distances ranging from 2.80–3.02 Å. In the second Hg site, Hg is bonded in a linear geometry to two O and one Cl atom. There are one shorter (2.04 Å) and one longer (2.08 Å) Hg–O bond lengths. The Hg–Cl bond length is 3.07 Å. In the third Hg site, Hg is bonded in a linear geometry to two equivalent O atoms. Both Hg–O bond lengths are 2.07 Å. There are two inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three Hg atoms. In the second O site, O is bonded in a bent 120 degrees geometry to two Hg atoms. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a 2-coordinate geometry to three Hg atoms. In the second Cl site, Cl is bonded in a distorted water-like geometry to one Hg and one Cl atom. The Cl–Cl bond length is 2.63 Å.
DOI: 10.17188/1741444
title: Materials Data on NaYTi2(SiO5)2 by Materials Project

description: NaYTi2(SiO5)2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.73 Å. Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with four SiO4 tetrahedra, edges with four equivalent TiO6 octahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.21–2.53 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four SiO4 tetrahedra, and edges with two equivalent YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 35–42°. There are a spread of Ti–O bond distances ranging from 1.85–2.08 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 four equivalent TiO6 octahedra, corners with two equivalent YO7 pentagonal bipyramids, and an edgeedge with one YO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 40–55°. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent TiO6 octahedra and corners with two equivalent YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 38–52°. There is two shorter (1.64 Å) and two longer (1.66 Å) Si–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Y3+, one Ti4+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Y3+, one Ti4+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+, one Ti4+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Ti4+, and one Si4+ atom.
DOI: 10.17188/1741445
title: Materials Data on Hg2Se2O7 by Materials Project

description: Hg2Se2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Hg–O bond distances ranging from 2.21–2.88 Å. In the second Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Hg–O bond distances ranging from 2.05–2.91 Å. There are two inequivalent Se5+ sites. In the first Se5+ site, Se5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.73 Å) and one longer (1.76 Å) Se–O bond length. In the second Se5+ site, Se5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.77 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Hg2+ and one Se5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Hg2+ and one Se5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Hg2+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Hg2+ and one Se5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Hg2+ and one Se5+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to one Hg2+ and one Se5+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Hg2+ and one Se5+ atom.
DOI: 10.17188/1741446
title: Materials Data on Na3Sc(BO3)2 by Materials Project

description: Na3Sc(BO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.47 Å. In the second Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.49–3.03 Å. Sc3+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (2.10 Å) and two longer (2.15 Å) Sc–O bond lengths. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+, one Sc3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+, one Sc3+, and one B3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+, one Sc3+, and one B3+ atom.
DOI: 10.17188/1741447
title: Materials Data on Ni2Mo3O8 by Materials Project

description: Mo3Ni2O8 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with three equivalent NiO4 tetrahedra, an edgeedge with one NiO6 octahedra, and edges with four equivalent MoO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Mo–O bond distances ranging from 1.99–2.16 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with three equivalent NiO6 octahedra and corners with nine equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 60–67°. There is three shorter (1.98 Å) and one longer (1.99 Å) Ni–O bond length. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent MoO6 octahedra, corners with three equivalent NiO4 tetrahedra, and edges with three equivalent MoO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are three shorter (2.05 Å) and three longer (2.15 Å) Ni–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mo4+ and two Ni2+ atoms to form a mixture of distorted edge and corner-sharing ONi2Mo2 tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mo4+ and one Ni2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Mo4+ atoms. In the fourth O2- site, O2- is bonded to three equivalent Mo4+ and one Ni2+ atom to form a mixture of distorted edge and corner-sharing ONiMo3 tetrahedra.
DOI: 10.17188/1741448
title: Materials Data on LaZnFeMoO6 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: 10.17188/1741449
title: Materials Data on MgNi9O13 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: 10.17188/1741450
title: Materials Data on Mn2Bi3O7 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: 10.17188/1741451
title: Materials Data on Sr2InBr5 by Materials Project

description: Sr2InBr5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Sr–Br bond distances ranging from 3.16–3.39 Å. In the second Sr2+ site, Sr2+ is bonded to seven Br1- atoms to form distorted edge-sharing SrBr7 pentagonal bipyramids. There are a spread of Sr–Br bond distances ranging from 3.07–3.25 Å. In1+ is bonded in a 1-coordinate geometry to six Br1- atoms. There are a spread of In–Br bond distances ranging from 3.18–3.58 Å. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to two equivalent Sr2+ and two equivalent In1+ atoms to form distorted BrSr2In2 trigonal pyramids that share corners with four equivalent BrSr4 tetrahedra, corners with two equivalent BrSr2In2 trigonal pyramids, and an edgeedge with one BrSr2In2 trigonal pyramid. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to three Sr2+ and one In1+ atom. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to three Sr2+ and two equivalent In1+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three Sr2+ and one In1+ atom. In the fifth Br1- site, Br1- is bonded to four Sr2+ atoms to form distorted BrSr4 tetrahedra that share corners with two equivalent BrSr4 tetrahedra, corners with four equivalent BrSr2In2 trigonal pyramids, and an edgeedge with one BrSr4 tetrahedra.
DOI: 10.17188/1741452
title: Materials Data on AlCr2O4 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: 10.17188/1741453
title: Materials Data on InFe(CuSe2)2 by Materials Project

description: FeIn(CuSe2)2 is Stannite structured and crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Fe3+ is bonded to four equivalent Se2- atoms to form FeSe4 tetrahedra that share corners with four equivalent InSe4 tetrahedra and corners with eight equivalent CuSe4 tetrahedra. All Fe–Se bond lengths are 2.41 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent FeSe4 tetrahedra, corners with four equivalent CuSe4 tetrahedra, and corners with four equivalent InSe4 tetrahedra. All Cu–Se bond lengths are 2.43 Å. In3+ is bonded to four equivalent Se2- atoms to form InSe4 tetrahedra that share corners with four equivalent FeSe4 tetrahedra and corners with eight equivalent CuSe4 tetrahedra. All In–Se bond lengths are 2.64 Å. Se2- is bonded to one Fe3+, two equivalent Cu1+, and one In3+ atom to form corner-sharing SeInFeCu2 tetrahedra.
DOI: 10.17188/1741455
title: Materials Data on Li4Mn3V3(SnO8)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: 10.17188/1741456
title: Materials Data on Ca13Al14 by Materials Project

description: Al14Ca13 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to eight Al atoms. There are a spread of Ca–Al bond distances ranging from 3.19–3.56 Å. In the second Ca site, Ca is bonded in a 5-coordinate geometry to seven Al atoms. There are a spread of Ca–Al bond distances ranging from 3.11–3.50 Å. In the third Ca site, Ca is bonded in a 5-coordinate geometry to nine Al atoms. There are a spread of Ca–Al bond distances ranging from 3.22–3.63 Å. In the fourth Ca site, Ca is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Ca–Al bond distances ranging from 3.23–3.47 Å. In the fifth Ca site, Ca is bonded in a distorted square co-planar geometry to four Al atoms. There are two shorter (3.32 Å) and two longer (3.48 Å) Ca–Al bond lengths. There are six inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to seven Ca and three Al atoms. There are two shorter (2.78 Å) and one longer (2.82 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 11-coordinate geometry to seven Ca and three Al atoms. Both Al–Al bond lengths are 2.76 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to seven Ca and three Al atoms. The Al–Al bond length is 2.88 Å. In the fourth Al site, Al is bonded to eight Ca and four Al atoms to form a mixture of distorted edge and face-sharing AlCa8Al4 cuboctahedra. There are two shorter (2.69 Å) and two longer (2.70 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 10-coordinate geometry to seven Ca and three Al atoms. The Al–Al bond length is 2.68 Å. In the sixth Al site, Al is bonded in a 9-coordinate geometry to seven Ca and two equivalent Al atoms.
DOI: 10.17188/1741457
title: Materials Data on Er2AlNi2 by Materials Project

description: Er2Ni2Al crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Er is bonded in a 10-coordinate geometry to six equivalent Ni atoms. There are two shorter (2.84 Å) and four longer (2.93 Å) Er–Ni bond lengths. Ni is bonded in a 9-coordinate geometry to six equivalent Er, one Ni, and two equivalent Al atoms. The Ni–Ni bond length is 2.46 Å. Both Ni–Al bond lengths are 2.52 Å. Al is bonded to four equivalent Ni atoms to form distorted edge-sharing AlNi4 cuboctahedra.
DOI: 10.15468/fqgbsf
title: Review of the genus Meganola Dyar, 1898 of Ivory Coast and adjacent areas with descriptions of 5 new species and several taxonomic updates (Lepidoptera Nolidae, Nolinae) - Taxonomic studies on West African Nolinae I.

description: This dataset contains the digitized treatments in Plazi based on the original journal article László, Gyula M. (2020): Review of the genus Meganola Dyar, 1898 of Ivory Coast and adjacent areas with descriptions of 5 new species and several taxonomic updates (Lepidoptera Nolidae, Nolinae) - Taxonomic studies on West African Nolinae I. Zootaxa 4853 (2): 151-182, DOI: https://doi.org/10.11646/zootaxa.4853.2.1
DOI: 10.17188/1741458
title: Materials Data on Y2Cr3(SiO4)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: 10.17188/1741459
title: Materials Data on TbErRh2 by Materials Project

description: ErTbRh2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Er–Rh bond lengths are 2.97 Å. Tb is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Tb–Rh bond lengths are 2.97 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Er and four equivalent Tb atoms.
DOI: 10.17188/1741460
title: Materials Data on BrO by Materials Project

description: BrO is Halite, Rock Salt-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. O is bonded to six equivalent Br atoms to form a mixture of edge and corner-sharing OBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All O–Br bond lengths are 2.48 Å. Br is bonded to six equivalent O atoms to form a mixture of edge and corner-sharing BrO6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1741461
title: Materials Data on Sr7MnN6 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: 10.17188/1741462
title: Materials Data on Li2Cr3NiO8 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: 10.17188/1741463
title: Materials Data on AlV6Ge by Materials Project

description: V6AlGe crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. V is bonded in a 6-coordinate geometry to ten equivalent V, two equivalent Al, and two equivalent Ge atoms. There are a spread of V–V bond distances ranging from 2.39–2.93 Å. Both V–Al bond lengths are 2.68 Å. Both V–Ge bond lengths are 2.68 Å. Al is bonded to twelve equivalent V atoms to form AlV12 cuboctahedra that share edges with six equivalent AlV12 cuboctahedra and faces with eight equivalent GeV12 cuboctahedra. Ge is bonded to twelve equivalent V atoms to form GeV12 cuboctahedra that share edges with six equivalent GeV12 cuboctahedra and faces with eight equivalent AlV12 cuboctahedra.
DOI: 10.17188/1741464
title: Materials Data on CaMnAs2(H3O5)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