cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1743106
title: Materials Data on Na(VSe2)2 by Materials Project

description: Na(VSe2)2 is MAX Phase-like structured and crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three Na(VSe2)2 sheets oriented in the (0, 0, 1) direction. Na1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are three shorter (2.99 Å) and three longer (3.00 Å) Na–Se bond lengths. There are two inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to six Se2- atoms to form edge-sharing VSe6 octahedra. There are three shorter (2.52 Å) and three longer (2.59 Å) V–Se bond lengths. In the second V+3.50+ site, V+3.50+ is bonded to six Se2- atoms to form edge-sharing VSe6 octahedra. There are three shorter (2.52 Å) and three longer (2.59 Å) V–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Na1+ and three equivalent V+3.50+ atoms to form a mixture of face, edge, and corner-sharing SeNa3V3 octahedra. In the second Se2- site, Se2- is bonded in a distorted T-shaped geometry to three equivalent V+3.50+ atoms. In the third Se2- site, Se2- is bonded to three equivalent Na1+ and three equivalent V+3.50+ atoms to form a mixture of distorted face, edge, and corner-sharing SeNa3V3 pentagonal pyramids. The corner-sharing octahedral tilt angles are 41°. In the fourth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three equivalent V+3.50+ atoms.
DOI: 10.17188/1743107
title: Materials Data on ScSiPd by Materials Project

description: ScPdSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sc2+ is bonded to five equivalent Si4- atoms to form distorted ScSi5 square pyramids that share corners with eight equivalent ScSi5 square pyramids, corners with eight equivalent PdSi4 tetrahedra, edges with six equivalent ScSi5 square pyramids, and edges with six equivalent PdSi4 tetrahedra. All Sc–Si bond lengths are 2.88 Å. Pd2+ is bonded to four equivalent Si4- atoms to form PdSi4 tetrahedra that share corners with eight equivalent ScSi5 square pyramids, corners with eight equivalent PdSi4 tetrahedra, edges with six equivalent ScSi5 square pyramids, and edges with two equivalent PdSi4 tetrahedra. There are a spread of Pd–Si bond distances ranging from 2.47–2.58 Å. Si4- is bonded in a 9-coordinate geometry to five equivalent Sc2+ and four equivalent Pd2+ atoms.
DOI: 10.17188/1743108
title: Materials Data on KCrIO6 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: 10.17188/1743109
title: Materials Data on H2W2O7 by Materials Project

description: H2W2O7 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. there are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of W–O bond distances ranging from 1.92–2.16 Å. In the second W6+ site, W6+ is bonded to seven O2- atoms to form corner-sharing WO7 pentagonal bipyramids. There are a spread of W–O bond distances ranging from 1.96–2.10 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two W6+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two W6+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent W6+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent W6+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three W6+ atoms.
DOI: 10.17188/1743110
title: Materials Data on Li8Mn5Fe3(BO3)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: 10.17188/1743111
title: Materials Data on TiCr2Fe3(PO4)6 by Materials Project

description: TiCr2Fe3(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.88 Å) and three longer (2.07 Å) Ti–O bond length. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.17 Å) and three longer (2.19 Å) Cr–O bond lengths. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share corners with six PO4 tetrahedra and faces with two FeO6 octahedra. There are three shorter (2.14 Å) and three longer (2.15 Å) Cr–O bond lengths. There are three inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.93 Å) and three longer (2.10 Å) Fe–O bond lengths. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one CrO6 octahedra. There are three shorter (1.94 Å) and three longer (2.14 Å) Fe–O bond lengths. In the third Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one CrO6 octahedra. There are three shorter (1.93 Å) and three longer (2.10 Å) Fe–O bond lengths. 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 TiO6 octahedra, a cornercorner with one CrO6 octahedra, and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 29–51°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one CrO6 octahedra, and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 24–53°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.67+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Cr3+, one Fe+2.67+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Cr3+, one Fe+2.67+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.67+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Cr3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Cr3+, one Fe+2.67+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.67+ and one P5+ atom.
DOI: 10.17188/1743112
title: Materials Data on Al5(BiS4)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: 10.17188/1743113
title: Materials Data on Ca5Ho3Ti5Mn3O24 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: 10.17188/1743114
title: Materials Data on Pr3BeCrS7 by Materials Project

description: BePr3CrS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Be2+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.10 Å) and three longer (2.12 Å) Be–S bond lengths. Pr3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pr–S bond distances ranging from 2.78–3.19 Å. Cr3+ is bonded to six equivalent S2- atoms to form face-sharing CrS6 octahedra. There are three shorter (2.43 Å) and three longer (2.46 Å) Cr–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Pr3+ and two equivalent Cr3+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Be2+ and three equivalent Pr3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one Be2+ and three equivalent Pr3+ atoms.
DOI: 10.17188/1743115
title: Materials Data on FeMoO4 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: 10.17188/1743116
title: Materials Data on MgCd3 by Materials Project

description: MgCd3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mg is bonded to twelve Cd atoms to form MgCd12 cuboctahedra that share corners with four equivalent MgCd12 cuboctahedra, corners with eight equivalent CdMg4Cd8 cuboctahedra, edges with eight equivalent MgCd12 cuboctahedra, edges with sixteen equivalent CdMg4Cd8 cuboctahedra, faces with four equivalent MgCd12 cuboctahedra, and faces with fourteen CdMg4Cd8 cuboctahedra. There are eight shorter (3.12 Å) and four longer (3.22 Å) Mg–Cd bond lengths. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to four equivalent Mg and eight equivalent Cd atoms to form CdMg4Cd8 cuboctahedra that share corners with four equivalent CdMg4Cd8 cuboctahedra, corners with eight equivalent MgCd12 cuboctahedra, edges with twenty-four CdMg4Cd8 cuboctahedra, faces with six equivalent MgCd12 cuboctahedra, and faces with twelve CdMg4Cd8 cuboctahedra. All Cd–Cd bond lengths are 3.12 Å. In the second Cd site, Cd is bonded to four equivalent Mg and eight Cd atoms to form distorted CdMg4Cd8 cuboctahedra that share corners with twelve equivalent CdMg4Cd8 cuboctahedra, edges with eight equivalent MgCd12 cuboctahedra, edges with sixteen CdMg4Cd8 cuboctahedra, faces with four equivalent MgCd12 cuboctahedra, and faces with fourteen CdMg4Cd8 cuboctahedra. All Cd–Cd bond lengths are 3.22 Å.
DOI: 10.17188/1743117
title: Materials Data on K3Pd by Materials Project

description: K3Pd is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K is bonded in a distorted square co-planar geometry to four equivalent Pd atoms. All K–Pd bond lengths are 3.85 Å. Pd is bonded to twelve equivalent K atoms to form a mixture of corner and face-sharing PdK12 cuboctahedra.
DOI: 10.17188/1743118
title: Materials Data on HfSO6 by Materials Project

description: HfSO6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Hf is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Hf–O bond distances ranging from 2.12–2.16 Å. S is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.47 Å) and three longer (1.48 Å) S–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two equivalent Hf and one O atom. The O–O bond length is 1.53 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Hf and one S atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Hf and one S atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Hf and one S atom.
DOI: 10.17188/1743120
title: Materials Data on LuMoClO4 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: 10.17188/1743121
title: Materials Data on KSm3 by Materials Project

description: KSm3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K is bonded to twelve Sm atoms to form KSm12 cuboctahedra that share corners with four equivalent KSm12 cuboctahedra, corners with eight equivalent SmK4Sm8 cuboctahedra, edges with eight equivalent KSm12 cuboctahedra, edges with sixteen equivalent SmK4Sm8 cuboctahedra, faces with four equivalent KSm12 cuboctahedra, and faces with fourteen SmK4Sm8 cuboctahedra. There are four shorter (3.74 Å) and eight longer (3.80 Å) K–Sm bond lengths. There are two inequivalent Sm sites. In the first Sm site, Sm is bonded to four equivalent K and eight Sm atoms to form SmK4Sm8 cuboctahedra that share corners with twelve equivalent SmK4Sm8 cuboctahedra, edges with eight equivalent KSm12 cuboctahedra, edges with sixteen SmK4Sm8 cuboctahedra, faces with four equivalent KSm12 cuboctahedra, and faces with fourteen SmK4Sm8 cuboctahedra. There are four shorter (3.74 Å) and four longer (3.80 Å) Sm–Sm bond lengths. In the second Sm site, Sm is bonded to four equivalent K and eight equivalent Sm atoms to form distorted SmK4Sm8 cuboctahedra that share corners with four equivalent SmK4Sm8 cuboctahedra, corners with eight equivalent KSm12 cuboctahedra, edges with twenty-four SmK4Sm8 cuboctahedra, faces with six equivalent KSm12 cuboctahedra, and faces with twelve SmK4Sm8 cuboctahedra.
DOI: 10.17188/1743122
title: Materials Data on SrLa2Fe2O7 by Materials Project

description: La2SrFe2O7 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.42–2.83 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.82 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, and faces with eight FeO6 octahedra. There are a spread of La–O bond distances ranging from 2.67–2.91 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO6 octahedra and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are five shorter (1.98 Å) and one longer (2.09 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 five FeO6 octahedra and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Fe–O bond distances ranging from 1.98–2.10 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four La3+ and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded to two equivalent Sr2+, two equivalent La3+, and two equivalent Fe3+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr2La2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 9–52°. In the third O2- site, O2- is bonded to one Sr2+, four equivalent La3+, and one Fe3+ atom to form distorted OSrLa4Fe octahedra that share corners with eight OSr2La2Fe2 octahedra and edges with eight OSrLa4Fe octahedra. The corner-sharing octahedra tilt angles range from 14–47°. In the fourth O2- site, O2- is bonded to four equivalent Sr2+, one La3+, and one Fe3+ atom to form distorted OSr4LaFe octahedra that share corners with twelve OSr2La2Fe2 octahedra, edges with eight OSrLa4Fe octahedra, and faces with four equivalent OSr2La2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 17–52°. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+ and two Fe3+ atoms.
DOI: 10.17188/1743123
title: Materials Data on HgO2 by Materials Project

description: HgO2 is Indium structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two mercury hydroxide molecules. Hg is bonded in a linear geometry to two equivalent O atoms. Both Hg–O bond lengths are 2.15 Å. O is bonded in a 1-coordinate geometry to one Hg atom.
DOI: 10.17188/1743124
title: Materials Data on Al2V2O7 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: 10.17188/1743125
title: Materials Data on Th2N7OF15 by Materials Project

description: (Th2F9)2N2(NF)6(N3OF3)2 crystallizes in the cubic P2_13 space group. The structure is zero-dimensional and consists of four ammonia molecules, twelve monofluoroamine molecules, four N3OF3 clusters, and four Th2F9 clusters. In each N3OF3 cluster, N+1.29+ is bonded in a water-like geometry to one O2- and one F1- atom. The N–O bond length is 1.48 Å. The N–F bond length is 1.38 Å. O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent N+1.29+ atoms. F1- is bonded in a single-bond geometry to one N+1.29+ atom. In each Th2F9 cluster, Th4+ is bonded in a 6-coordinate geometry to six F1- atoms. There are three shorter (2.15 Å) and three longer (2.40 Å) Th–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Th4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Th4+ atom. The F–Th bond length is 2.15 Å. In the third F1- site, F1- is bonded in a water-like geometry to two equivalent Th4+ atoms.
DOI: 10.17188/1743129
title: Materials Data on CsEu(MoO4)2 by Materials Project

description: CsEu(MoO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Cs–O bond distances ranging from 2.95–3.48 Å. Eu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.40–2.78 Å. Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–2.47 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and two equivalent Mo6+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, two equivalent Eu3+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+, one Eu3+, and two equivalent Mo6+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Eu3+, and one Mo6+ atom.
DOI: 10.17188/1743131
title: Materials Data on Tm2(Ga3Rh)3 by Materials Project

description: Tm2(RhGa3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tm is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Tm–Ga bond distances ranging from 3.01–3.13 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Rh–Ga bond distances ranging from 2.57–2.65 Å. In the second Rh site, Rh is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Rh–Ga bond distances ranging from 2.56–2.63 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Tm, two equivalent Rh, and six Ga atoms. There are four shorter (2.75 Å) and two longer (2.77 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 3-coordinate geometry to three equivalent Tm, three Rh, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.77–2.94 Å. In the third Ga site, Ga is bonded in a 3-coordinate geometry to two equivalent Tm, three Rh, and five Ga atoms. There are one shorter (2.80 Å) and two longer (2.81 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Tm, two equivalent Rh, and six Ga atoms. The Ga–Ga bond length is 2.75 Å.
DOI: 10.17188/1743132
title: Materials Data on Ni(N4O3)2 by Materials Project

description: Ni(N4O3)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four raney alloy molecules and one N4O3 framework. In the N4O3 framework, there are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded to six equivalent O2- atoms to form corner-sharing NO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All N–O bond lengths are 1.96 Å. In the second N1+ site, N1+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- atoms. All N–O bond lengths are 1.96 Å. O2- is bonded to six N1+ atoms to form a mixture of edge and corner-sharing ON6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°.
DOI: 10.17188/1743133
title: Materials Data on Na3Li3Fe2P2(CO7)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