cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1699629
title: Materials Data on Li2Ti2MnNiO8 by Materials Project

description: Li2Ti2MnNiO8 is Spinel-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent NiO6 octahedra, and corners with six equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are a spread of Li–O bond distances ranging from 1.95–2.04 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent TiO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent NiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.96–2.03 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent NiO6 octahedra, and edges with four equivalent TiO6 octahedra. There is four shorter (1.94 Å) and two longer (1.98 Å) Mn–O bond length. Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with four equivalent TiO6 octahedra. There are four shorter (2.08 Å) and two longer (2.09 Å) Ni–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Ni4+ atom to form distorted OLiTi2Ni trigonal pyramids that share corners with six OLiTi2Ni trigonal pyramids and an edgeedge with one OLiTi2Mn trigonal pyramid. In the second O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Mn2+ atom to form a mixture of distorted corner and edge-sharing OLiTi2Mn trigonal pyramids. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one Mn2+, and one Ni4+ atom.
DOI: 10.17188/1699630
title: Materials Data on YbAgSe2 by Materials Project

description: YbAgSe2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Yb3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Yb–Se bond distances ranging from 2.91–3.27 Å. Ag1+ is bonded in a 3-coordinate geometry to seven Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.68–3.61 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to four equivalent Yb3+ and three equivalent Ag1+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Yb3+ and four equivalent Ag1+ atoms.
DOI: 10.17188/1699631
title: Materials Data on Zr21S8 by Materials Project

description: Zr21S8 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are six inequivalent Zr sites. In the first Zr site, Zr is bonded in a square co-planar geometry to four equivalent S atoms. All Zr–S bond lengths are 2.84 Å. In the second Zr site, Zr is bonded in a single-bond geometry to one S atom. The Zr–S bond length is 2.83 Å. In the third Zr site, Zr is bonded in a 3-coordinate geometry to three S atoms. There are one shorter (2.63 Å) and two longer (2.68 Å) Zr–S bond lengths. In the fourth Zr site, Zr is bonded in a 2-coordinate geometry to two equivalent S atoms. Both Zr–S bond lengths are 2.61 Å. In the fifth Zr site, Zr is bonded in a 3-coordinate geometry to four S atoms. There are a spread of Zr–S bond distances ranging from 2.66–3.20 Å. In the sixth Zr site, Zr is bonded in a 4-coordinate geometry to four equivalent S atoms. There are two shorter (2.65 Å) and two longer (2.66 Å) Zr–S bond lengths. There are two inequivalent S sites. In the first S site, S is bonded in a 7-coordinate geometry to seven Zr atoms. In the second S site, S is bonded in a 7-coordinate geometry to eight Zr atoms.
DOI: 10.17188/1699632
title: Materials Data on Mn2TeSO8 by Materials Project

description: Mn2TeSO8 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Mn7+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two equivalent SO4 tetrahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Mn–O bond distances ranging from 1.82–2.28 Å. Te4+ is bonded in a 4-coordinate geometry to three O2- atoms. There is one shorter (1.91 Å) and two longer (1.93 Å) Te–O bond length. S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of S–O bond distances ranging from 1.45–1.52 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn7+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn7+ and one S2- atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn7+ and one S2- atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Mn7+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one S2- atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Mn7+ atoms.
DOI: 10.17188/1699634
title: Materials Data on CoTe(PbO3)2 by Materials Project

description: Pb2CoTeO6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Co4+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with six equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 17°. All Co–O bond lengths are 2.14 Å. Pb2+ is bonded in a 12-coordinate geometry to nine equivalent O2- atoms. There are a spread of Pb–O bond distances ranging from 2.58–2.93 Å. Te4+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with six equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 17°. All Te–O bond lengths are 1.96 Å. O2- is bonded in a 2-coordinate geometry to one Co4+, three equivalent Pb2+, and one Te4+ atom.
DOI: 10.17188/1699635
title: Materials Data on Tl3Ge by Materials Project

description: Tl3Ge is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a distorted body-centered cubic geometry to four equivalent Tl and four equivalent Ge atoms. All Tl–Tl bond lengths are 3.32 Å. All Tl–Ge bond lengths are 3.32 Å. In the second Tl site, Tl is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. Ge is bonded in a body-centered cubic geometry to eight equivalent Tl atoms.
DOI: 10.17188/1699636
title: Materials Data on CoNiP by Materials Project

description: CoNiP crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Co1+ is bonded to five P3- atoms to form distorted CoP5 trigonal bipyramids that share corners with six equivalent NiP4 tetrahedra, corners with ten equivalent CoP5 trigonal bipyramids, edges with six equivalent NiP4 tetrahedra, and edges with six equivalent CoP5 trigonal bipyramids. There are one shorter (2.28 Å) and four longer (2.44 Å) Co–P bond lengths. Ni2+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with ten equivalent NiP4 tetrahedra, corners with six equivalent CoP5 trigonal bipyramids, edges with two equivalent NiP4 tetrahedra, and edges with six equivalent CoP5 trigonal bipyramids. There are two shorter (2.18 Å) and two longer (2.24 Å) Ni–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to three equivalent Co1+ and six equivalent Ni2+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to six equivalent Co1+ and three equivalent Ni2+ atoms.
DOI: 10.17188/1699637
title: Materials Data on DyHoRu2 by Materials Project

description: HoDyRu2 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 Ru atoms. All Ho–Ru bond lengths are 2.94 Å. Dy is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Dy–Ru bond lengths are 2.94 Å. Ru is bonded in a body-centered cubic geometry to four equivalent Ho and four equivalent Dy atoms.
DOI: 10.17188/1699638
title: Materials Data on Sc2ZnAg by Materials Project

description: Sc2AgZn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Sc2AgZn ribbons oriented in the (1, 0, 0) direction. Sc is bonded in a linear geometry to one Ag and one Zn atom. The Sc–Ag bond length is 2.76 Å. The Sc–Zn bond length is 2.76 Å. Ag is bonded in a linear geometry to two equivalent Sc atoms. Zn is bonded in a linear geometry to two equivalent Sc atoms.
DOI: 10.17188/1699639
title: Materials Data on La(CdAs)3 by Materials Project

description: La(CdAs)3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. La3+ is bonded to six As3- atoms to form LaAs6 octahedra that share corners with six CdAs4 tetrahedra, edges with six equivalent LaAs6 octahedra, and edges with six CdAs4 tetrahedra. All La–As bond lengths are 3.09 Å. There are four inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four As3- atoms to form CdAs4 tetrahedra that share corners with three equivalent LaAs6 octahedra, corners with seven equivalent CdAs4 tetrahedra, and edges with three equivalent LaAs6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Cd–As bond distances ranging from 2.72–2.80 Å. In the second Cd2+ site, Cd2+ is bonded to four As3- atoms to form CdAs4 tetrahedra that share corners with three equivalent LaAs6 octahedra, corners with seven equivalent CdAs4 tetrahedra, and edges with three equivalent LaAs6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Cd–As bond distances ranging from 2.72–2.80 Å. In the third Cd2+ site, Cd2+ is bonded in a trigonal planar geometry to three equivalent As3- atoms. There are a spread of Cd–As bond distances ranging from 2.58–2.60 Å. In the fourth Cd2+ site, Cd2+ is bonded in a trigonal planar geometry to three equivalent As3- atoms. There are a spread of Cd–As bond distances ranging from 2.58–2.61 Å. There are four inequivalent As3- sites. In the first As3- site, As3- is bonded to three equivalent La3+ and three equivalent Cd2+ atoms to form AsLa3Cd3 octahedra that share corners with three equivalent AsLa3Cd3 octahedra, corners with three equivalent AsCd5 trigonal bipyramids, and edges with nine AsLa3Cd3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second As3- site, As3- is bonded to three equivalent La3+ and three equivalent Cd2+ atoms to form AsLa3Cd3 octahedra that share corners with three equivalent AsLa3Cd3 octahedra, corners with three equivalent AsCd5 trigonal bipyramids, and edges with nine AsLa3Cd3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third As3- site, As3- is bonded to five Cd2+ atoms to form AsCd5 trigonal bipyramids that share corners with six equivalent AsLa3Cd3 octahedra and corners with six equivalent AsCd5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 63–71°. In the fourth As3- site, As3- is bonded to five Cd2+ atoms to form AsCd5 trigonal bipyramids that share corners with six equivalent AsLa3Cd3 octahedra and corners with six equivalent AsCd5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 63–71°.
DOI: 10.17188/1699640
title: Materials Data on La3Sb5O12 by Materials Project

description: La3Sb5O12 crystallizes in the cubic I-43m space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.77 Å) La–O bond lengths. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent O2- atoms. All Sb–O bond lengths are 2.04 Å. In the second Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (1.99 Å) and two longer (2.27 Å) Sb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent La3+ and one Sb3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two Sb3+ atoms.
DOI: 10.17188/1699641
title: Materials Data on Na(NdS2)3 by Materials Project

description: NdNa(NdS2)2(S)2 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of four hydrogen sulfide molecules; two neodimio molecules; and one Na(NdS2)2 sheet oriented in the (0, 0, 1) direction. In the Na(NdS2)2 sheet, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent S+1.33- atoms. All Na–S bond lengths are 2.76 Å. Nd+2.33+ is bonded in a linear geometry to two equivalent S+1.33- atoms. Both Nd–S bond lengths are 2.71 Å. S+1.33- is bonded in a 2-coordinate geometry to one Na1+, one Nd+2.33+, and one S+1.33- atom. The S–S bond length is 2.15 Å.
DOI: 10.17188/1699642
title: Materials Data on Rb4V2O9 by Materials Project

description: Rb4V2O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Rb–O bond distances ranging from 2.92–3.42 Å. In the second Rb site, Rb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Rb–O bond distances ranging from 2.90–3.34 Å. V is bonded to four O atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.70–1.84 Å. There are five inequivalent O sites. In the first O site, O is bonded in a linear geometry to four Rb and two equivalent V atoms. In the second O site, O is bonded in a distorted single-bond geometry to four Rb and one V atom. In the third O site, O is bonded in a distorted single-bond geometry to four Rb and one V atom. In the fourth O site, O is bonded in a distorted single-bond geometry to three Rb and one V atom. In the fifth O site, O is bonded in a 2-coordinate geometry to three Rb atoms.
DOI: 10.17188/1699643
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: 10.17188/1699644
title: Materials Data on Tl4V5CdClO15 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: 10.17188/1699645
title: Materials Data on Rb2Th(AsO4)2 by Materials Project

description: Rb2Th(AsO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.81–3.18 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.82–3.42 Å. Th4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.38–2.55 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.72 Å) and two longer (1.73 Å) As–O bond length. In the second As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.72 Å) and three longer (1.73 Å) As–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Th4+, and one As5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+, one Th4+, and one As5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Th4+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Th4+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+, one Th4+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Th4+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+, one Th4+, and one As5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+, one Th4+, and one As5+ atom.
DOI: 10.17188/1699646
title: Materials Data on MgCo(GeO3)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: 10.17188/1699647
title: Materials Data on Li2VOF3 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: 10.17188/1699648
title: Materials Data on Ti2GaRe by Materials Project

description: Ti2ReGa crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ti2ReGa ribbons oriented in the (1, 0, 0) direction. Ti is bonded in a linear geometry to one Re and one Ga atom. The Ti–Re bond length is 2.18 Å. The Ti–Ga bond length is 2.73 Å. Re is bonded in a linear geometry to two equivalent Ti atoms. Ga is bonded in a linear geometry to two equivalent Ti atoms.
DOI: 10.17188/1699650
title: Materials Data on CoH8(ClO2)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: 10.17188/1699653
title: Materials Data on Mn11Cu7O24 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: 10.17188/1699654
title: Materials Data on CaCo2Te3(ClO4)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: 10.17188/1699655
title: Materials Data on Ba(BrO)2 by Materials Project

description: Ba(OBr)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba is bonded in a 10-coordinate geometry to four equivalent O and six equivalent Br atoms. There are two shorter (2.80 Å) and two longer (2.87 Å) Ba–O bond lengths. There are a spread of Ba–Br bond distances ranging from 3.37–3.48 Å. O is bonded in a distorted bent 120 degrees geometry to two equivalent Ba and two equivalent Br atoms. Both O–Br bond lengths are 2.62 Å. Br is bonded in a 1-coordinate geometry to three equivalent Ba and two equivalent O atoms.
DOI: 10.17188/1699656
title: Materials Data on Ba2MgMoO6 by Materials Project

description: Ba2MgMoO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent MgO6 octahedra, and faces with four equivalent MoO6 octahedra. All Ba–O bond lengths are 2.90 Å. Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share corners with six equivalent MoO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 2.15 Å. Mo6+ is bonded to six equivalent O2- atoms to form MoO6 octahedra that share corners with six equivalent MgO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mo–O bond lengths are 1.96 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Mg2+, and one Mo6+ atom.
DOI: 10.17188/1699657
title: Materials Data on LiMnF3 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