cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1697266
title: Materials Data on NaMoO3F by Materials Project

description: NaMoO3F is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded to three O2- and three equivalent F1- atoms to form distorted edge-sharing NaO3F3 octahedra. There are one shorter (2.41 Å) and two longer (2.55 Å) Na–O bond lengths. There are one shorter (2.35 Å) and two longer (2.36 Å) Na–F bond lengths. Mo6+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Mo–O bond distances ranging from 1.73–2.39 Å. The Mo–F bond length is 2.17 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Mo6+ atoms. F1- is bonded to three equivalent Na1+ and one Mo6+ atom to form a mixture of distorted edge and corner-sharing FNa3Mo tetrahedra.
DOI: 10.17188/1697267
title: Materials Data on InI4N by Materials Project

description: (InI4)2N2 is Iron carbide-derived structured and crystallizes in the orthorhombic Pnna space group. The structure is zero-dimensional and consists of four ammonia molecules and four InI4 clusters. In each InI4 cluster, In3+ is bonded in a tetrahedral geometry to four I1- atoms. There are two shorter (2.76 Å) and two longer (2.79 Å) In–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one In3+ atom. In the second I1- site, I1- is bonded in a single-bond geometry to one In3+ atom.
DOI: 10.17188/1697268
title: Materials Data on Ba4Zr3TiO12 by Materials Project

description: Ba4Zr3TiO12 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four equivalent ZrO6 octahedra, and faces with four equivalent TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.87–3.04 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight ZrO6 octahedra. There are eight shorter (2.98 Å) and four longer (3.00 Å) Ba–O bond lengths. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with five ZrO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Zr–O bond distances ranging from 2.11–2.18 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six ZrO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.11 Å) and two longer (2.13 Å) Zr–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent ZrO6 octahedra, corners with four equivalent TiO6 octahedra, and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.95 Å) and four longer (2.11 Å) Ti–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Ti4+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Ti2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Zr4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Zr4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Zr4+, and one Ti4+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Zr4+ atoms.
DOI: 10.17188/1697269
title: Materials Data on K2InBr5O by Materials Project

description: K2InOBr5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to eight Br atoms. There are a spread of K–Br bond distances ranging from 3.41–3.79 Å. In is bonded in a 5-coordinate geometry to one O and five Br atoms. The In–O bond length is 2.15 Å. There are a spread of In–Br bond distances ranging from 2.64–3.02 Å. O is bonded in a distorted L-shaped geometry to one In and one Br atom. The O–Br bond length is 2.46 Å. There are four inequivalent Br sites. In the first Br site, Br is bonded in a 4-coordinate geometry to two equivalent K, one In, and one O atom. In the second Br site, Br is bonded to four equivalent K and one In atom to form a mixture of distorted corner, edge, and face-sharing BrK4In square pyramids. In the third Br site, Br is bonded to four equivalent K and one In atom to form a mixture of corner, edge, and face-sharing BrK4In square pyramids. In the fourth Br site, Br is bonded in a distorted rectangular see-saw-like geometry to three equivalent K and one In atom.
DOI: 10.17188/1697270
title: Materials Data on SbTe3O8 by Materials Project

description: SbTe3O8 crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. Sb5+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Sb–O bond lengths are 2.13 Å. Te+3.67+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are two shorter (1.92 Å) and two longer (2.17 Å) Te–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Te+3.67+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb5+ and one Te+3.67+ atom.
DOI: 10.17188/1697271
title: Materials Data on SbPN2O4F by Materials Project

description: N2SbPO4F crystallizes in the tetragonal I4/m space group. The structure is two-dimensional and consists of eight ammonia molecules and two SbPO4F sheets oriented in the (0, 0, 1) direction. In each SbPO4F sheet, Sb3+ is bonded to four equivalent O2- and one F1- atom to form SbO4F square pyramids that share corners with four equivalent PO4 tetrahedra. All Sb–O bond lengths are 2.12 Å. The Sb–F bond length is 1.88 Å. P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share corners with four equivalent SbO4F square pyramids. All P–O bond lengths are 1.56 Å. O2- is bonded in a 2-coordinate geometry to one Sb3+ and one P5+ atom. F1- is bonded in a single-bond geometry to one Sb3+ atom.
DOI: 10.17188/1697273
title: Materials Data on TiCrAgS4 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: 10.17188/1697274
title: Materials Data on TmTlS2 by Materials Project

description: TmTlS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Tm3+ is bonded to six equivalent S2- atoms to form TmS6 octahedra that share corners with six equivalent TlS6 octahedra, edges with six equivalent TmS6 octahedra, and edges with six equivalent TlS6 octahedra. The corner-sharing octahedral tilt angles are 12°. All Tm–S bond lengths are 2.73 Å. Tl1+ is bonded to six equivalent S2- atoms to form distorted TlS6 octahedra that share corners with six equivalent TmS6 octahedra, edges with six equivalent TmS6 octahedra, and edges with six equivalent TlS6 octahedra. The corner-sharing octahedral tilt angles are 12°. All Tl–S bond lengths are 3.25 Å. S2- is bonded to three equivalent Tm3+ and three equivalent Tl1+ atoms to form a mixture of distorted edge and corner-sharing STm3Tl3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1697275
title: Materials Data on Mg3MoN4 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: 10.17188/1697276
title: Materials Data on Co3O5F 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: 10.17188/1697277
title: Materials Data on Tb6GaNi2 by Materials Project

description: Tb6Ni2Ga crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded in a 4-coordinate geometry to two Ni and two Ga atoms. There are one shorter (2.79 Å) and one longer (3.25 Å) Tb–Ni bond lengths. There are one shorter (3.00 Å) and one longer (3.26 Å) Tb–Ga bond lengths. In the second Tb site, Tb is bonded in a 4-coordinate geometry to three Ni and one Ga atom. There are one shorter (2.69 Å) and two longer (2.87 Å) Tb–Ni bond lengths. The Tb–Ga bond length is 3.37 Å. In the third Tb site, Tb is bonded in a 5-coordinate geometry to three Ni and two Ga atoms. There are two shorter (2.91 Å) and one longer (3.14 Å) Tb–Ni bond lengths. There are one shorter (3.19 Å) and one longer (3.63 Å) Tb–Ga bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to eight Tb and one Ni atom. The Ni–Ni bond length is 2.75 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to eight Tb and one Ni atom. The Ni–Ni bond length is 2.42 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a body-centered cubic geometry to eight Tb atoms. In the second Ga site, Ga is bonded in a cuboctahedral geometry to twelve Tb atoms.
DOI: 10.17188/1697279
title: Materials Data on Na2NbAgF6 by Materials Project

description: (Na)2AgNbF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight sodium molecules and one AgNbF6 framework. In the AgNbF6 framework, Nb3+ is bonded to six equivalent F1- atoms to form NbF6 octahedra that share corners with six equivalent AgF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Nb–F bond lengths are 2.07 Å. Ag1+ is bonded to six equivalent F1- atoms to form AgF6 octahedra that share corners with six equivalent NbF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–F bond lengths are 2.41 Å. F1- is bonded in a linear geometry to one Nb3+ and one Ag1+ atom.
DOI: 10.17188/1697280
title: Materials Data on Mg2Cd by Materials Project

description: Mg2Cd crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg is bonded to seven equivalent Mg and five equivalent Cd atoms to form distorted MgMg7Cd5 cuboctahedra that share corners with nine equivalent MgMg7Cd5 cuboctahedra, corners with nine equivalent CdMg10Cd2 cuboctahedra, edges with four equivalent CdMg10Cd2 cuboctahedra, edges with fourteen equivalent MgMg7Cd5 cuboctahedra, faces with seven equivalent CdMg10Cd2 cuboctahedra, and faces with thirteen equivalent MgMg7Cd5 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.17 Å. There are four shorter (3.12 Å) and one longer (3.17 Å) Mg–Cd bond lengths. Cd is bonded to ten equivalent Mg and two equivalent Cd atoms to form distorted CdMg10Cd2 cuboctahedra that share corners with eighteen equivalent MgMg7Cd5 cuboctahedra, edges with eight equivalent MgMg7Cd5 cuboctahedra, edges with ten equivalent CdMg10Cd2 cuboctahedra, faces with six equivalent CdMg10Cd2 cuboctahedra, and faces with fourteen equivalent MgMg7Cd5 cuboctahedra. Both Cd–Cd bond lengths are 3.17 Å.
DOI: 10.17188/1697281
title: Materials Data on ErPNO10 by Materials Project

description: ErPNO8O2 crystallizes in the orthorhombic Pca2_1 space group. The structure is two-dimensional and consists of four oxygen molecules and one ErPNO8 sheet oriented in the (0, 1, 0) direction. In the ErPNO8 sheet, Er is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Er–O bond distances ranging from 2.22–2.44 Å. P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.22–1.30 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one N atom. In the second O site, O is bonded in a linear geometry to one Er and one P atom. In the third O site, O is bonded in a single-bond geometry to one P atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two equivalent Er and one P atom. In the fifth O site, O is bonded in a 1-coordinate geometry to two equivalent Er and one P atom. In the sixth O site, O is bonded in a single-bond geometry to one Er atom. In the seventh O site, O is bonded in an L-shaped geometry to one Er and one N atom. In the eighth O site, O is bonded in a distorted L-shaped geometry to one Er and one N atom.
DOI: 10.17188/1697282
title: Materials Data on TbAl4 by Materials Project

description: TbAl4 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Tb is bonded in a 1-coordinate geometry to thirteen Al atoms. There are a spread of Tb–Al bond distances ranging from 3.09–3.15 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to three equivalent Tb and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.64–2.93 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to four equivalent Tb and six Al atoms. All Al–Al bond lengths are 3.13 Å. In the third Al site, Al is bonded in a 3-coordinate geometry to three equivalent Tb and ten Al atoms.
DOI: 10.17188/1697283
title: Materials Data on MnBO3 by Materials Project

description: MnBO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mn3+ is bonded to twelve equivalent O2- atoms to form MnO12 cuboctahedra that share corners with twelve equivalent MnO12 cuboctahedra, faces with six equivalent MnO12 cuboctahedra, and faces with eight equivalent BO6 octahedra. All Mn–O bond lengths are 2.40 Å. B3+ is bonded to six equivalent O2- atoms to form BO6 octahedra that share corners with six equivalent BO6 octahedra and faces with eight equivalent MnO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All B–O bond lengths are 1.70 Å. O2- is bonded in a distorted linear geometry to four equivalent Mn3+ and two equivalent B3+ atoms.
DOI: 10.17188/1697284
title: Materials Data on CoCu2Sn3S8 by Materials Project

description: CoCu2Sn3S8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Co2+ is bonded to six equivalent S2- atoms to form CoS6 octahedra that share corners with six equivalent CuS4 tetrahedra and edges with six equivalent SnS6 octahedra. All Co–S bond lengths are 2.39 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent CoS6 octahedra and corners with nine equivalent SnS6 octahedra. The corner-sharing octahedra tilt angles range from 49–62°. There are one shorter (2.31 Å) and three longer (2.35 Å) Cu–S bond lengths. Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with six equivalent CuS4 tetrahedra, edges with two equivalent CoS6 octahedra, and edges with four equivalent SnS6 octahedra. There are four shorter (2.59 Å) and two longer (2.60 Å) Sn–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Cu1+ and three equivalent Sn4+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Co2+, one Cu1+, and two equivalent Sn4+ atoms.
DOI: 10.17188/1697285
title: Materials Data on Li3VCr3O8 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: 10.17188/1697287
title: Materials Data on LiFe2(PO4)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: 10.17188/1697288
title: Materials Data on Tb(Mo3Se4)2 by Materials Project

description: Tb(Mo3Se4)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Tb3+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are two shorter (2.83 Å) and six longer (3.11 Å) Tb–Se bond lengths. Mo+2.17+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.75 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to one Tb3+ and three equivalent Mo+2.17+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to one Tb3+ and four equivalent Mo+2.17+ atoms.
DOI: 10.17188/1697289
title: Materials Data on TmLuCu2 by Materials Project

description: LuTmCu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded in a body-centered cubic geometry to eight equivalent Cu atoms. All Lu–Cu bond lengths are 2.95 Å. Tm is bonded in a body-centered cubic geometry to eight equivalent Cu atoms. All Tm–Cu bond lengths are 2.95 Å. Cu is bonded in a body-centered cubic geometry to four equivalent Lu and four equivalent Tm atoms.
DOI: 10.17188/1697290
title: Materials Data on NaU2H5C4O15 by Materials Project

description: NaU2C4H5O15 crystallizes in the orthorhombic Pnma 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 2.36–2.81 Å. U4+ is bonded to seven O2- atoms to form distorted corner-sharing UO7 pentagonal bipyramids. There are a spread of U–O bond distances ranging from 1.80–2.50 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. There are three 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 0.99 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. In the third 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 nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U4+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent U4+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and two equivalent H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one U4+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one Na1+ and two equivalent H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one U4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one U4+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one U4+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one U4+, and one C4+ atom.
DOI: 10.17188/1697292
title: Materials Data on ThCo2 by Materials Project

description: ThCo2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Th is bonded to eight equivalent Co atoms to form distorted edge-sharing ThCo8 hexagonal bipyramids. All Th–Co bond lengths are 2.69 Å. Co is bonded in a 8-coordinate geometry to four equivalent Th and four equivalent Co atoms. All Co–Co bond lengths are 2.59 Å.
DOI: 10.17188/1697293
title: Materials Data on ErTmCd2 by Materials Project

description: TmErCd2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm is bonded in a body-centered cubic geometry to eight equivalent Cd atoms. All Tm–Cd bond lengths are 3.22 Å. Er is bonded in a body-centered cubic geometry to eight equivalent Cd atoms. All Er–Cd bond lengths are 3.22 Å. Cd is bonded in a body-centered cubic geometry to four equivalent Tm and four equivalent Er atoms.
DOI: 10.17188/1697296
title: Materials Data on YMg by Materials Project

description: MgY crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Mg is bonded in a 10-coordinate geometry to four equivalent Mg and six equivalent Y atoms. All Mg–Mg bond lengths are 3.46 Å. There are a spread of Mg–Y bond distances ranging from 3.30–3.37 Å. Y is bonded to six equivalent Mg and six equivalent Y atoms to form a mixture of distorted edge, face, and corner-sharing YY6Mg6 cuboctahedra. There are four shorter (3.47 Å) and two longer (3.76 Å) Y–Y bond lengths.