cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1719847
title: Materials Data on YbGaCoO4 by Materials Project

description: YbCoGaO4 is Aluminum carbonitride-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with three equivalent CoO5 trigonal bipyramids, corners with three equivalent GaO5 trigonal bipyramids, and edges with six equivalent YbO6 octahedra. There are three shorter (2.31 Å) and three longer (2.32 Å) Yb–O bond lengths. Co2+ is bonded to five O2- atoms to form CoO5 trigonal bipyramids that share corners with three equivalent YbO6 octahedra, corners with six equivalent CoO5 trigonal bipyramids, and edges with three equivalent GaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 60°. There are a spread of Co–O bond distances ranging from 1.75–2.03 Å. Ga3+ is bonded to five O2- atoms to form GaO5 trigonal bipyramids that share corners with three equivalent YbO6 octahedra, corners with six equivalent GaO5 trigonal bipyramids, and edges with three equivalent CoO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 60°. There are a spread of Ga–O bond distances ranging from 1.80–2.04 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Yb3+ and one Ga3+ atom to form distorted OYb3Ga tetrahedra that share corners with nine OYb3Ga tetrahedra, corners with four OGaCo3 trigonal pyramids, and edges with three equivalent OYb3Co tetrahedra. In the second O2- site, O2- is bonded to three equivalent Yb3+ and one Co2+ atom to form distorted OYb3Co tetrahedra that share corners with nine OYb3Ga tetrahedra, corners with four OGaCo3 trigonal pyramids, and edges with three equivalent OYb3Ga tetrahedra. In the third O2- site, O2- is bonded to three equivalent Co2+ and one Ga3+ atom to form OGaCo3 trigonal pyramids that share corners with four OYb3Ga tetrahedra, corners with six equivalent OGaCo3 trigonal pyramids, and edges with three equivalent OGa3Co trigonal pyramids. In the fourth O2- site, O2- is bonded to one Co2+ and three equivalent Ga3+ atoms to form OGa3Co trigonal pyramids that share corners with four OYb3Ga tetrahedra, corners with six equivalent OGa3Co trigonal pyramids, and edges with three equivalent OGaCo3 trigonal pyramids.
DOI: 10.17188/1719848
title: Materials Data on Rb2Ti(TeO4)3 by Materials Project

description: Rb2Ti(TeO4)3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Rb1+ is bonded to six O2- atoms to form distorted RbO6 octahedra that share corners with three equivalent TiO6 octahedra and corners with nine TeO6 octahedra. The corner-sharing octahedra tilt angles range from 65–72°. There are a spread of Rb–O bond distances ranging from 3.01–3.25 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent RbO6 octahedra and corners with six TeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–70°. There is four shorter (1.96 Å) and two longer (1.97 Å) Ti–O bond length. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four TeO6 octahedra, and corners with six equivalent RbO6 octahedra. The corner-sharing octahedra tilt angles range from 41–72°. There is two shorter (1.90 Å) and four longer (1.98 Å) Te–O bond length. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent TeO6 octahedra, and corners with six equivalent RbO6 octahedra. The corner-sharing octahedra tilt angles range from 41–70°. There are a spread of Te–O bond distances ranging from 1.90–1.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two equivalent Te6+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Ti4+, and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Ti4+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+ and two Te6+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Ti4+, and one Te6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two Te6+ atoms.
DOI: 10.17188/1719849
title: Materials Data on CsAs(HO2)2 by Materials Project

description: CsH2AsO4 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.09–3.35 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.70 Å) and two longer (1.77 Å) As–O bond length. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.49 Å) H–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Cs1+, one As5+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+, one As5+, and one H1+ atom.
DOI: 10.17188/1719850
title: Materials Data on AgSbC2N2(ClF3)2 by Materials Project

description: AgC2SbN2(ClF3)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one AgC2SbN2(ClF3)2 sheet oriented in the (1, 0, 0) direction. Ag1+ is bonded to two equivalent N3- and four F1- atoms to form distorted AgN2F4 octahedra that share corners with four equivalent SbF6 octahedra. The corner-sharing octahedra tilt angles range from 33–35°. Both Ag–N bond lengths are 2.09 Å. There are two shorter (2.94 Å) and two longer (3.00 Å) Ag–F bond lengths. C4+ is bonded in a linear geometry to one N3- and one Cl1- atom. The C–N bond length is 1.17 Å. The C–Cl bond length is 1.60 Å. Sb5+ is bonded to six F1- atoms to form SbF6 octahedra that share corners with four equivalent AgN2F4 octahedra. The corner-sharing octahedra tilt angles range from 33–35°. There is four shorter (1.92 Å) and two longer (1.93 Å) Sb–F bond length. N3- is bonded in a distorted linear geometry to one Ag1+ and one C4+ atom. Cl1- is bonded in a distorted single-bond geometry to one C4+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Ag1+ and one Sb5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Ag1+ and one Sb5+ atom.
DOI: 10.17188/1719851
title: Materials Data on LaCeSn6 by Materials Project

description: CeLaSn6 is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ce is bonded to twelve Sn atoms to form CeSn12 cuboctahedra that share corners with four equivalent CeSn12 cuboctahedra, corners with eight equivalent LaSn12 cuboctahedra, faces with two equivalent LaSn12 cuboctahedra, and faces with four equivalent CeSn12 cuboctahedra. There are eight shorter (3.35 Å) and four longer (3.37 Å) Ce–Sn bond lengths. La is bonded to twelve Sn atoms to form LaSn12 cuboctahedra that share corners with four equivalent LaSn12 cuboctahedra, corners with eight equivalent CeSn12 cuboctahedra, faces with two equivalent CeSn12 cuboctahedra, and faces with four equivalent LaSn12 cuboctahedra. There are four shorter (3.37 Å) and eight longer (3.40 Å) La–Sn bond lengths. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted square co-planar geometry to four equivalent Ce atoms. In the second Sn site, Sn is bonded in a distorted square co-planar geometry to four equivalent La atoms. In the third Sn site, Sn is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ce and two equivalent La atoms.
DOI: 10.17188/1719852
title: Materials Data on LiCo(PO3)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: 10.17188/1719853
title: Materials Data on UPdPt4 by Materials Project

description: UPt4Pd is beta-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. U6+ is bonded in a 12-coordinate geometry to twelve equivalent Pt2- atoms. All U–Pt bond lengths are 3.11 Å. Pt2- is bonded to three equivalent U6+, six equivalent Pt2-, and three equivalent Pd2+ atoms to form a mixture of edge, face, and corner-sharing PtU3Pd3Pt6 cuboctahedra. There are three shorter (2.64 Å) and three longer (2.66 Å) Pt–Pt bond lengths. All Pt–Pd bond lengths are 3.11 Å. Pd2+ is bonded in a 12-coordinate geometry to twelve equivalent Pt2- atoms.
DOI: 10.17188/1719855
title: Materials Data on VReW2 by Materials Project

description: VW2Re crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two VW2Re ribbons oriented in the (1, 0, 0) direction. V is bonded in a linear geometry to two equivalent W atoms. Both V–W bond lengths are 2.58 Å. W is bonded in a linear geometry to one V and one Re atom. The W–Re bond length is 2.32 Å. Re is bonded in a linear geometry to two equivalent W atoms.
DOI: 10.17188/1719856
title: Materials Data on Mg16Al12Pb by Materials Project

description: Mg16Al12Pb crystallizes in the cubic I-43m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five equivalent Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.03–3.19 Å. There are a spread of Mg–Al bond distances ranging from 2.88–3.16 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to three equivalent Mg, six equivalent Al, and one Pb atom. All Mg–Al bond lengths are 3.17 Å. The Mg–Pb bond length is 3.21 Å. Al is bonded in a 11-coordinate geometry to seven Mg, three equivalent Al, and one Pb atom. There are one shorter (2.76 Å) and two longer (2.82 Å) Al–Al bond lengths. The Al–Pb bond length is 3.28 Å. Pb is bonded in a 4-coordinate geometry to four equivalent Mg and twelve equivalent Al atoms.
DOI: 10.17188/1719857
title: Materials Data on Ba2SrV2O8 by Materials Project

description: Ba2SrV2O8 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.60–2.98 Å. In the second Ba2+ site, Ba2+ is bonded to six O2- atoms to form distorted BaO6 cuboctahedra that share corners with six VO4 tetrahedra. There are three shorter (2.76 Å) and three longer (2.78 Å) Ba–O bond lengths. Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.98 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent BaO6 cuboctahedra. All V–O bond lengths are 1.75 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent BaO6 cuboctahedra. There is one shorter (1.72 Å) and three longer (1.75 Å) V–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Sr2+ and one V5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Ba2+ and one V5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+, one Sr2+, and one V5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, two equivalent Sr2+, and one V5+ atom.
DOI: 10.17188/1719858
title: Materials Data on Li4Mn(PO3)6 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: 10.17188/1719859
title: Materials Data on MnSeO4 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: 10.17188/1719860
title: Materials Data on LiAlSi2H2O7 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: 10.17188/1719861
title: Materials Data on AgO by Materials Project

description: AgO crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ag2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. There are two shorter (2.15 Å) and two longer (2.17 Å) Ag–O bond lengths. O2- is bonded to four equivalent Ag2+ atoms to form a mixture of edge and corner-sharing OAg4 tetrahedra.
DOI: 10.17188/1719862
title: Materials Data on Sr2AgSb by Materials Project

description: Sr2AgSb crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Sr2AgSb ribbons oriented in the (1, 0, 0) direction. Sr is bonded in a linear geometry to one Ag and one Sb atom. The Sr–Ag bond length is 3.16 Å. The Sr–Sb bond length is 2.92 Å. Ag is bonded in a linear geometry to two equivalent Sr atoms. Sb is bonded in a linear geometry to two equivalent Sr atoms.
DOI: 10.17188/1719863
title: Materials Data on LiVCrP2(O4F)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: 10.17188/1719864
title: Materials Data on GdNb5Ag2O15 by Materials Project

description: GdNb5Ag2O15 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Gd3+ is bonded to twelve O2- atoms to form GdO12 cuboctahedra that share faces with two equivalent GdO12 cuboctahedra and faces with eight equivalent NbO6 octahedra. There are four shorter (2.60 Å) and eight longer (2.67 Å) Gd–O bond lengths. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–31°. There is two shorter (1.97 Å) and four longer (2.02 Å) Nb–O bond length. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with two equivalent GdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–44°. There are a spread of Nb–O bond distances ranging from 1.92–2.09 Å. Ag1+ is bonded in a 2-coordinate geometry to nine O2- atoms. There are a spread of Ag–O bond distances ranging from 2.66–3.14 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two equivalent Ag1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Gd3+, two equivalent Nb5+, and one Ag1+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nb5+ and two equivalent Ag1+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ and two equivalent Ag1+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Gd3+ and two equivalent Nb5+ atoms.
DOI: 10.17188/1719865
title: Materials Data on AsH3C(OF3)2 by Materials Project

description: CAsH3(OF3)2 crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight CAsH3(OF3)2 clusters. C4+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.09 Å. There is one shorter (1.27 Å) and one longer (1.29 Å) C–O bond length. As3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.82 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.02 Å. The H–F bond length is 1.52 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one C4+ and one H1+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one C4+ and one H1+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As3+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As3+ atom. In the sixth F1- site, F1- is bonded in a bent 120 degrees geometry to one As3+ and one H1+ atom.
DOI: 10.17188/1719866
title: Materials Data on Li2Fe(CoO3)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: 10.17188/1719867
title: Materials Data on TiNb3(AlC)2 by Materials Project

description: TiNb3(AlC)2 is H-Phase-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Ti is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All Ti–Al bond lengths are 2.89 Å. All Ti–C bond lengths are 2.12 Å. There are three inequivalent Nb sites. In the first Nb site, Nb is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All Nb–Al bond lengths are 2.88 Å. All Nb–C bond lengths are 2.21 Å. In the second Nb site, Nb is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All Nb–Al bond lengths are 2.86 Å. All Nb–C bond lengths are 2.19 Å. In the third Nb site, Nb is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All Nb–Al bond lengths are 2.88 Å. All Nb–C bond lengths are 2.19 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Nb atoms to form distorted AlNb6 cuboctahedra that share corners with six CTi3Nb3 octahedra, edges with six equivalent AlNb6 cuboctahedra, and edges with six CTi3Nb3 octahedra. The corner-sharing octahedral tilt angles are 16°. In the second Al site, Al is bonded in a 12-coordinate geometry to three equivalent Ti and three equivalent Nb atoms. There are two inequivalent C sites. In the first C site, C is bonded to three equivalent Ti and three equivalent Nb atoms to form CTi3Nb3 octahedra that share corners with three equivalent AlNb6 cuboctahedra, edges with three equivalent AlNb6 cuboctahedra, and edges with six equivalent CTi3Nb3 octahedra. In the second C site, C is bonded to six Nb atoms to form CNb6 octahedra that share corners with three equivalent AlNb6 cuboctahedra, edges with three equivalent AlNb6 cuboctahedra, and edges with six equivalent CNb6 octahedra.
DOI: 10.17188/1719868
title: Materials Data on LiV3(P3O10)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: 10.17188/1719869
title: Materials Data on ZrCrCuS4 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: 10.17188/1719870
title: Materials Data on MgCoF5 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: 10.17188/1719871
title: Materials Data on K2SbAuI6 by Materials Project

description: K2AuSbI6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent I1- atoms to form KI12 cuboctahedra that share corners with twelve equivalent KI12 cuboctahedra, faces with six equivalent KI12 cuboctahedra, faces with four equivalent AuI6 octahedra, and faces with four equivalent SbI6 octahedra. All K–I bond lengths are 4.23 Å. Au1+ is bonded to six equivalent I1- atoms to form AuI6 octahedra that share corners with six equivalent SbI6 octahedra and faces with eight equivalent KI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–I bond lengths are 2.96 Å. Sb3+ is bonded to six equivalent I1- atoms to form SbI6 octahedra that share corners with six equivalent AuI6 octahedra and faces with eight equivalent KI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sb–I bond lengths are 3.03 Å. I1- is bonded in a 6-coordinate geometry to four equivalent K1+, one Au1+, and one Sb3+ atom.
DOI: 10.17188/1719873
title: Materials Data on Ca4Mn3CrO11 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: 10.17188/1719874
title: Materials Data on VFeO4 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