cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1740827
title: Materials Data on NaBe2Tl3F8 by Materials Project

description: NaBe2Tl3F8 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent BeF4 tetrahedra and faces with two equivalent TlF12 cuboctahedra. All Na–F bond lengths are 2.39 Å. Be2+ is bonded to four F1- atoms to form BeF4 tetrahedra that share corners with three equivalent NaF6 octahedra and edges with three equivalent TlF12 cuboctahedra. The corner-sharing octahedral tilt angles are 17°. There is one shorter (1.54 Å) and three longer (1.59 Å) Be–F bond length. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 1-coordinate geometry to ten F1- atoms. There are a spread of Tl–F bond distances ranging from 2.59–3.25 Å. In the second Tl1+ site, Tl1+ is bonded to twelve F1- atoms to form TlF12 cuboctahedra that share edges with six equivalent TlF12 cuboctahedra, edges with six equivalent BeF4 tetrahedra, and faces with two equivalent NaF6 octahedra. There are six shorter (3.00 Å) and six longer (3.39 Å) Tl–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Be2+ and four Tl1+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to one Na1+, one Be2+, and four Tl1+ atoms.
DOI: 10.17188/1740828
title: Materials Data on SnP2O9 by Materials Project

description: SnP2O9 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are four shorter (2.06 Å) and two longer (2.07 Å) Sn–O bond lengths. P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 33–45°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are five inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Sn and one P atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Sn and one P atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Sn and one P atom. In the fourth O site, O is bonded in a single-bond geometry to one P and one O atom. The O–O bond length is 2.09 Å. In the fifth O site, O is bonded in a 2-coordinate geometry to two equivalent O atoms.
DOI: 10.17188/1740829
title: Materials Data on Er by Materials Project

description: Er is alpha Samarium structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are five inequivalent Er sites. In the first Er site, Er is bonded to twelve Er atoms to form a mixture of edge, face, and corner-sharing ErEr12 cuboctahedra. There are six shorter (3.50 Å) and six longer (3.54 Å) Er–Er bond lengths. In the second Er site, Er is bonded to twelve Er atoms to form a mixture of edge, face, and corner-sharing ErEr12 cuboctahedra. There are three shorter (3.49 Å) and six longer (3.54 Å) Er–Er bond lengths. In the third Er site, Er is bonded to twelve Er atoms to form a mixture of edge, face, and corner-sharing ErEr12 cuboctahedra. There are three shorter (3.49 Å) and six longer (3.54 Å) Er–Er bond lengths. In the fourth Er site, Er is bonded to twelve Er atoms to form a mixture of edge, face, and corner-sharing ErEr12 cuboctahedra. There are a spread of Er–Er bond distances ranging from 3.49–3.54 Å. In the fifth Er site, Er is bonded to twelve Er atoms to form a mixture of edge, face, and corner-sharing ErEr12 cuboctahedra. There are three shorter (3.50 Å) and six longer (3.54 Å) Er–Er bond lengths.
DOI: 10.17188/1740830
title: Materials Data on Cr2NiO4 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: 10.17188/1740832
title: Materials Data on Li2P2WO8 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: 10.17188/1740833
title: Materials Data on MgScCu2 by Materials Project

description: MgScCu2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two MgScCu2 ribbons oriented in the (1, 0, 0) direction. Mg is bonded in a linear geometry to two equivalent Cu atoms. Both Mg–Cu bond lengths are 2.72 Å. Sc is bonded in a linear geometry to two equivalent Cu atoms. Both Sc–Cu bond lengths are 2.58 Å. Cu is bonded in a linear geometry to one Mg and one Sc atom.
DOI: 10.17188/1740834
title: Materials Data on GeTePt by Materials Project

description: PtGeTe is Spinel-like structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Pt2- is bonded to three equivalent Ge4+ and three equivalent Te2- atoms to form PtGe3Te3 octahedra that share corners with twelve equivalent PtGe3Te3 octahedra, corners with three equivalent TeGePt3 tetrahedra, and corners with three equivalent GeTePt3 trigonal pyramids. The corner-sharing octahedra tilt angles range from 63–64°. All Pt–Ge bond lengths are 2.56 Å. All Pt–Te bond lengths are 2.72 Å. Ge4+ is bonded to three equivalent Pt2- and one Te2- atom to form distorted GeTePt3 trigonal pyramids that share corners with three equivalent PtGe3Te3 octahedra, corners with nine equivalent TeGePt3 tetrahedra, and corners with six equivalent GeTePt3 trigonal pyramids. The corner-sharing octahedral tilt angles are 78°. The Ge–Te bond length is 2.70 Å. Te2- is bonded to three equivalent Pt2- and one Ge4+ atom to form TeGePt3 tetrahedra that share corners with three equivalent PtGe3Te3 octahedra, corners with six equivalent TeGePt3 tetrahedra, and corners with nine equivalent GeTePt3 trigonal pyramids. The corner-sharing octahedral tilt angles are 80°.
DOI: 10.17188/1740835
title: Materials Data on LiV2FeO6 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: 10.17188/1740836
title: Materials Data on Ba6Na2Ta2Mn2O17 by Materials Project

description: Na2Ba6Ta2Mn2O17 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with three equivalent TaO6 octahedra, corners with three equivalent MnO4 tetrahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 6°. There are three shorter (2.27 Å) and three longer (2.43 Å) Na–O bond lengths. There are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are three shorter (2.84 Å) and six longer (3.01 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.87 Å. In the third Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.62–3.04 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, faces with two equivalent NaO6 octahedra, and faces with six equivalent TaO6 octahedra. There are six shorter (2.99 Å) and six longer (3.04 Å) Ba–O bond lengths. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three equivalent NaO6 octahedra, faces with three equivalent BaO12 cuboctahedra, and a faceface with one TaO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are three shorter (1.91 Å) and three longer (2.15 Å) Ta–O bond lengths. Mn5+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 20°. There is one shorter (1.70 Å) and three longer (1.73 Å) Mn–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two equivalent Ta5+ atoms to form a mixture of distorted corner and face-sharing OBa4Ta2 octahedra. The corner-sharing octahedra tilt angles range from 6–60°. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, three Ba2+, and one Mn5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Ba2+ and one Mn5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Na1+, four Ba2+, and one Ta5+ atom.
DOI: 10.17188/1740838
title: Materials Data on Tb3Ni2 by Materials Project

description: Tb3Ni2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Tb3Ni2 sheet oriented in the (0, 0, 1) direction. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded in a 7-coordinate geometry to seven Ni atoms. There are a spread of Tb–Ni bond distances ranging from 2.80–3.03 Å. In the second Tb site, Tb is bonded in a distorted trigonal non-coplanar geometry to three Ni atoms. There are two shorter (2.76 Å) and one longer (2.77 Å) Tb–Ni bond lengths. In the third Tb site, Tb is bonded in a 4-coordinate geometry to four Ni atoms. There are two shorter (2.80 Å) and two longer (2.88 Å) Tb–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to seven Tb and two Ni atoms. There are one shorter (2.63 Å) and one longer (2.65 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded in a 7-coordinate geometry to seven Tb and one Ni atom.
DOI: 10.17188/1740839
title: Materials Data on SrTiFe3(BiO4)3 by Materials Project

description: SrTiFe3(BiO4)3 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to six O2- atoms. There are three shorter (2.53 Å) and three longer (2.67 Å) Sr–O bond lengths. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 23–24°. There are three shorter (1.89 Å) and three longer (2.14 Å) Ti–O bond lengths. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent TiO6 octahedra and corners with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 23–25°. There are three shorter (1.98 Å) and three longer (2.14 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 three equivalent TiO6 octahedra and corners with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 24–27°. There are three shorter (2.02 Å) and three longer (2.11 Å) Fe–O bond lengths. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 25–27°. There are three shorter (1.99 Å) and three longer (2.12 Å) Fe–O bond lengths. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.36 Å) and three longer (2.48 Å) Bi–O bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.31 Å) and three longer (2.51 Å) Bi–O bond lengths. In the third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.32 Å) and three longer (2.50 Å) Bi–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Ti4+, one Fe3+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Fe3+ and two Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Ti4+, one Fe3+, and one Bi3+ atom.
DOI: 10.17188/1740841
title: Materials Data on NaTa4Bi5O18 by Materials Project

description: NaTa4Bi5O18 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.44–2.67 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 24–29°. There are a spread of Ta–O bond distances ranging from 1.90–2.16 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 23–29°. There are a spread of Ta–O bond distances ranging from 1.89–2.17 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.62 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.64 Å. In the third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.66 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Ta5+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to one Na1+, two equivalent Ta5+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ta5+ and two Bi3+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ta5+ and two Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Ta5+ and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Ta5+ atoms. In the seventh O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the eighth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Ta5+, and one Bi3+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, two Ta5+, and one Bi3+ atom.
DOI: 10.17188/1740842
title: Materials Data on Mg3Cr by Materials Project

description: Mg3Cr is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded to eight equivalent Mg and four equivalent Cr atoms to form distorted MgMg8Cr4 cuboctahedra that share corners with four equivalent CrMg12 cuboctahedra, corners with fourteen equivalent MgMg8Cr4 cuboctahedra, edges with six equivalent CrMg12 cuboctahedra, edges with twelve equivalent MgMg8Cr4 cuboctahedra, faces with four equivalent CrMg12 cuboctahedra, and faces with sixteen equivalent MgMg8Cr4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.02–3.17 Å. There are two shorter (3.04 Å) and two longer (3.09 Å) Mg–Cr bond lengths. Cr is bonded to twelve equivalent Mg atoms to form CrMg12 cuboctahedra that share corners with six equivalent CrMg12 cuboctahedra, corners with twelve equivalent MgMg8Cr4 cuboctahedra, edges with eighteen equivalent MgMg8Cr4 cuboctahedra, faces with eight equivalent CrMg12 cuboctahedra, and faces with twelve equivalent MgMg8Cr4 cuboctahedra.
DOI: 10.17188/1740843
title: Materials Data on CrAg3 by Materials Project

description: CrAg3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cr is bonded to twelve Ag atoms to form CrAg12 cuboctahedra that share corners with four equivalent CrAg12 cuboctahedra, corners with eight equivalent AgCr4Ag8 cuboctahedra, edges with eight equivalent CrAg12 cuboctahedra, edges with sixteen equivalent AgCr4Ag8 cuboctahedra, faces with four equivalent CrAg12 cuboctahedra, and faces with fourteen AgCr4Ag8 cuboctahedra. There are four shorter (2.92 Å) and eight longer (2.93 Å) Cr–Ag bond lengths. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded to four equivalent Cr and eight Ag atoms to form AgCr4Ag8 cuboctahedra that share corners with twelve equivalent AgCr4Ag8 cuboctahedra, edges with eight equivalent CrAg12 cuboctahedra, edges with sixteen AgCr4Ag8 cuboctahedra, faces with four equivalent CrAg12 cuboctahedra, and faces with fourteen AgCr4Ag8 cuboctahedra. There are four shorter (2.92 Å) and four longer (2.93 Å) Ag–Ag bond lengths. In the second Ag site, Ag is bonded to four equivalent Cr and eight equivalent Ag atoms to form AgCr4Ag8 cuboctahedra that share corners with four equivalent AgCr4Ag8 cuboctahedra, corners with eight equivalent CrAg12 cuboctahedra, edges with twenty-four AgCr4Ag8 cuboctahedra, faces with six equivalent CrAg12 cuboctahedra, and faces with twelve AgCr4Ag8 cuboctahedra.
DOI: 10.17188/1740844
title: Materials Data on SrCa7Mn7CrO22 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: 10.17188/1740845
title: Materials Data on Li4Cr3CoO8 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: 10.17188/1740847
title: Materials Data on VO2 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: 10.17188/1740848
title: Materials Data on BaThTe4 by Materials Project

description: BaThTe4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine Te+1.50- atoms. There are a spread of Ba–Te bond distances ranging from 3.56–3.70 Å. Th4+ is bonded in a 8-coordinate geometry to eight Te+1.50- atoms. There are a spread of Th–Te bond distances ranging from 3.19–3.47 Å. There are three inequivalent Te+1.50- sites. In the first Te+1.50- site, Te+1.50- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Th4+ atoms. In the second Te+1.50- site, Te+1.50- is bonded in a 5-coordinate geometry to two equivalent Ba2+, two equivalent Th4+, and one Te+1.50- atom. The Te–Te bond length is 2.81 Å. In the third Te+1.50- site, Te+1.50- is bonded to three equivalent Ba2+ and two equivalent Th4+ atoms to form a mixture of corner and edge-sharing TeBa3Th2 trigonal bipyramids.
DOI: 10.17188/1740849
title: Materials Data on LiVF6 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: 10.17188/1740850
title: Materials Data on CaLaTl2 by Materials Project

description: CaLaTl2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two CaLaTl2 ribbons oriented in the (1, 0, 0) direction. Ca is bonded in a linear geometry to two equivalent Tl atoms. Both Ca–Tl bond lengths are 3.17 Å. La is bonded in a linear geometry to two equivalent Tl atoms. Both La–Tl bond lengths are 3.14 Å. Tl is bonded in a linear geometry to one Ca and one La atom.
DOI: 10.17188/1740851
title: Materials Data on LiEr(SO4)2 by Materials Project

description: LiEr(SO4)2 crystallizes in the orthorhombic Pnn2 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. All Li–O bond lengths are 1.87 Å. Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.38 Å) and four longer (2.40 Å) Er–O bond lengths. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.48 Å) and two longer (1.52 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Er3+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Er3+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Er3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Er3+ and one S6+ atom.