cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1692653
title: Materials Data on CeTl(PO3)4 by Materials Project

description: CeTl(PO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ce3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.42–2.53 Å. Tl1+ is bonded in a 5-coordinate geometry to eleven O2- atoms. There are a spread of Tl–O bond distances ranging from 2.88–3.62 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ce3+, two equivalent Tl1+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ce3+, one Tl1+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ce3+, one Tl1+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ce3+, one Tl1+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ce3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tl1+ and two P5+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Ce3+, one Tl1+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tl1+ and two P5+ atoms. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Tl1+ and two P5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ce3+, one Tl1+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Ce3+, one Tl1+, and one P5+ atom.
DOI: 10.17188/1692654
title: Materials Data on NaFe(SO4)2 by Materials Project

description: NaFe(SO4)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.73 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.05 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 37–38°. There is one shorter (1.44 Å) and three longer (1.50 Å) S–O bond length. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 22–37°. There are a spread of S–O bond distances ranging from 1.46–1.50 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Na1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one S6+ atom.
DOI: 10.17188/1692655
title: Materials Data on Tm2Si2O7 by Materials Project

description: Tm2Si2O7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Tm3+ is bonded to six O2- atoms to form distorted TmO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with three equivalent TmO6 octahedra. There are a spread of Tm–O bond distances ranging from 2.22–2.30 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six equivalent TmO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–58°. There is two shorter (1.64 Å) and two longer (1.65 Å) Si–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Tm3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Tm3+ and one Si4+ atom.
DOI: 10.17188/1692656
title: Materials Data on La2Si3Rh by Materials Project

description: La2RhSi3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded to twelve equivalent Si atoms to form LaSi12 cuboctahedra that share edges with twelve equivalent LaSi8Rh4 cuboctahedra and faces with eight LaSi12 cuboctahedra. There are six shorter (3.21 Å) and six longer (3.23 Å) La–Si bond lengths. In the second La site, La is bonded to four equivalent Rh and eight equivalent Si atoms to form a mixture of face and edge-sharing LaSi8Rh4 cuboctahedra. There are two shorter (3.21 Å) and two longer (3.24 Å) La–Rh bond lengths. There are four shorter (3.22 Å) and four longer (3.25 Å) La–Si bond lengths. Rh is bonded in a 3-coordinate geometry to six equivalent La and three equivalent Si atoms. All Rh–Si bond lengths are 2.42 Å. Si is bonded in a 1-coordinate geometry to six La, one Rh, and two equivalent Si atoms. Both Si–Si bond lengths are 2.40 Å.
DOI: 10.34622/datarepositorium/fdgiaf/bsm446
title: InqueritoSatisfacao5th_forum-GDI_11.2019 (Responses).tab

description: dados em bruto
DOI: 10.17188/1692657
title: Materials Data on Sn(CCl)2 by Materials Project

description: Sn(CCl)2 crystallizes in the orthorhombic Imma space group. The structure is one-dimensional and consists of two Sn(CCl)2 ribbons oriented in the (0, 1, 0) direction. Sn2+ is bonded in a tetrahedral geometry to two equivalent C and two equivalent Cl1- atoms. Both Sn–C bond lengths are 2.08 Å. Both Sn–Cl bond lengths are 2.34 Å. C is bonded in a linear geometry to one Sn2+ and one C atom. The C–C bond length is 1.23 Å. Cl1- is bonded in a single-bond geometry to one Sn2+ atom.
DOI: 10.34622/datarepositorium/fdgiaf/whbt5i
title: InqueritoSatisfacao5th_forum-GDI_11.2019 - Google Forms.pdf

description: formulário do inquérito
DOI: 10.17188/1692660
title: Materials Data on Ce(Al2Cr)4 by Materials Project

description: CeCr4Al8 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to eight equivalent Cr and twelve Al atoms. All Ce–Cr bond lengths are 3.42 Å. There are four shorter (3.09 Å) and eight longer (3.22 Å) Ce–Al bond lengths. Cr is bonded to two equivalent Ce, two equivalent Cr, and eight Al atoms to form distorted CrCe2Al8Cr2 cuboctahedra that share corners with eight equivalent AlCe2Al6Cr4 cuboctahedra, corners with ten equivalent CrCe2Al8Cr2 cuboctahedra, edges with four equivalent CrCe2Al8Cr2 cuboctahedra, edges with four equivalent AlCe2Al6Cr4 cuboctahedra, faces with six equivalent CrCe2Al8Cr2 cuboctahedra, and faces with eight equivalent AlCe2Al6Cr4 cuboctahedra. Both Cr–Cr bond lengths are 2.51 Å. There are four shorter (2.59 Å) and four longer (2.71 Å) Cr–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Ce, four equivalent Cr, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–2.86 Å. In the second Al site, Al is bonded to two equivalent Ce, four equivalent Cr, and six Al atoms to form distorted AlCe2Al6Cr4 cuboctahedra that share corners with eight equivalent CrCe2Al8Cr2 cuboctahedra, corners with ten equivalent AlCe2Al6Cr4 cuboctahedra, edges with three equivalent AlCe2Al6Cr4 cuboctahedra, edges with four equivalent CrCe2Al8Cr2 cuboctahedra, faces with seven equivalent AlCe2Al6Cr4 cuboctahedra, and faces with eight equivalent CrCe2Al8Cr2 cuboctahedra. Both Al–Al bond lengths are 2.85 Å.
DOI: 10.17188/1692661
title: Materials Data on Y3Si3Ni by Materials Project

description: Y3NiSi3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to five Si4- atoms to form a mixture of distorted edge and corner-sharing YSi5 trigonal bipyramids. There are four shorter (2.95 Å) and one longer (3.03 Å) Y–Si bond lengths. In the second Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Y–Si bond distances ranging from 2.93–3.09 Å. In the third Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight Si4- atoms. There are a spread of Y–Si bond distances ranging from 3.04–3.27 Å. Ni3+ is bonded in a trigonal planar geometry to three Si4- atoms. There are one shorter (2.21 Å) and two longer (2.31 Å) Ni–Si bond lengths. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Y3+ and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.45 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Y3+ and two equivalent Ni3+ atoms. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to six Y3+, one Ni3+, and two equivalent Si4- atoms.
DOI: 10.17188/1692662
title: Materials Data on Dy2Fe17C3 by Materials Project

description: Dy2Fe17C3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Dy is bonded in a distorted trigonal planar geometry to four Fe and three equivalent C atoms. There are one shorter (3.08 Å) and three longer (3.32 Å) Dy–Fe bond lengths. All Dy–C bond lengths are 2.49 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Dy and ten Fe atoms to form FeDy2Fe10 cuboctahedra that share corners with four equivalent FeDy2Fe10 cuboctahedra, corners with two equivalent CDy2Fe4 octahedra, faces with four equivalent FeDy2Fe10 cuboctahedra, and faces with four equivalent CDy2Fe4 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Fe–Fe bond distances ranging from 2.45–2.64 Å. In the second Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. Both Fe–Fe bond lengths are 2.72 Å. The Fe–C bond length is 1.87 Å. In the third Fe site, Fe is bonded in a single-bond geometry to three Fe and one C atom. The Fe–Fe bond length is 2.66 Å. The Fe–C bond length is 1.91 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Dy and thirteen Fe atoms. The Fe–Fe bond length is 2.41 Å. C is bonded to two equivalent Dy and four Fe atoms to form CDy2Fe4 octahedra that share corners with two equivalent FeDy2Fe10 cuboctahedra, corners with four equivalent CDy2Fe4 octahedra, and faces with four equivalent FeDy2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.
DOI: 10.17188/1692663
title: Materials Data on Li2V3P4(HO4)4 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: 10.17188/1692664
title: Materials Data on Zn2AgPd by Materials Project

description: PdAgZn2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two PdAgZn2 ribbons oriented in the (1, 0, 0) direction. Pd is bonded in a linear geometry to two equivalent Zn atoms. Both Pd–Zn bond lengths are 2.41 Å. Ag is bonded in a linear geometry to two equivalent Zn atoms. Both Ag–Zn bond lengths are 2.53 Å. Zn is bonded in a linear geometry to one Pd and one Ag atom.
DOI: 10.17188/1692665
title: Materials Data on Li4Fe3CoO8 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: 10.17188/1692666
title: Materials Data on V2P2H2O11 by Materials Project

description: V2P2H2O11 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.61–2.25 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.48–1.60 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.51 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent V5+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one H1+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent V5+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom.
DOI: 10.17188/1692667
title: Materials Data on Na5Ni2P2(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
DOI: 10.17188/1692668
title: Materials Data on K2Li2CoO4 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: 10.17188/1692669
title: Materials Data on Na(Mg4Al3)4 by Materials Project

description: Na(Mg4Al3)4 crystallizes in the cubic I-43m space group. The structure is three-dimensional. Na is bonded in a 4-coordinate geometry to four equivalent Mg and twelve equivalent Al atoms. All Na–Mg bond lengths are 3.17 Å. All Na–Al bond lengths are 3.24 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to one Na, three equivalent Mg, and six equivalent Al atoms. All Mg–Mg bond lengths are 3.06 Å. All Mg–Al bond lengths are 3.13 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five equivalent Al atoms. There are two shorter (3.14 Å) and four longer (3.17 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 2.88–3.18 Å. Al is bonded in a 11-coordinate geometry to one Na, seven Mg, and three equivalent Al atoms. There are one shorter (2.72 Å) and two longer (2.80 Å) Al–Al bond lengths.
DOI: 10.17188/1692670
title: Materials Data on Li3Fe(OF)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: 10.17188/1692671
title: Materials Data on RbHoBeF6 by Materials Project

description: RbBeHoF6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Rb1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Rb–F bond distances ranging from 2.86–3.30 Å. Be2+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of Be–F bond distances ranging from 1.56–1.60 Å. Ho3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ho–F bond distances ranging from 2.25–2.42 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Rb1+, one Be2+, and one Ho3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Rb1+, one Be2+, and one Ho3+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two equivalent Ho3+ atoms. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Rb1+, one Be2+, and one Ho3+ atom.
DOI: 10.17188/1692672
title: Materials Data on Sr4CePrO8 by Materials Project

description: Sr4PrCeO8 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–3.11 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.10 Å. Pr4+ is bonded to six O2- atoms to form edge-sharing PrO6 octahedra. There are two shorter (2.34 Å) and four longer (2.41 Å) Pr–O bond lengths. Ce4+ is bonded to six O2- atoms to form edge-sharing CeO6 octahedra. There are two shorter (2.18 Å) and four longer (2.35 Å) Ce–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ce4+ atom. In the second O2- site, O2- is bonded to four Sr2+ and one Pr4+ atom to form a mixture of distorted edge and corner-sharing OSr4Pr square pyramids. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and two equivalent Ce4+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two equivalent Pr4+ atoms.
DOI: 10.17188/1692673
title: Materials Data on KRb2GaF6 by Materials Project

description: Rb2KGaF6 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to twelve F1- atoms to form RbF12 cuboctahedra that share faces with two equivalent RbF12 cuboctahedra, faces with four equivalent GaF6 octahedra, and faces with four equivalent KF7 pentagonal bipyramids. There are eight shorter (3.12 Å) and four longer (3.16 Å) Rb–F bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Rb–F bond distances ranging from 2.82–3.37 Å. There are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six F1- atoms to form KF6 octahedra that share corners with six GaF6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are four shorter (2.53 Å) and two longer (2.58 Å) K–F bond lengths. In the second K1+ site, K1+ is bonded to seven F1- atoms to form distorted KF7 pentagonal bipyramids that share corners with five equivalent GaF6 octahedra, corners with two equivalent KF7 pentagonal bipyramids, an edgeedge with one GaF6 octahedra, and faces with two equivalent RbF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of K–F bond distances ranging from 2.56–2.95 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six F1- atoms to form GaF6 octahedra that share corners with two equivalent KF6 octahedra and edges with four equivalent KF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.92 Å) and four longer (1.94 Å) Ga–F bond length. In the second Ga3+ site, Ga3+ is bonded to six F1- atoms to form GaF6 octahedra that share a cornercorner with one KF6 octahedra, corners with five equivalent KF7 pentagonal bipyramids, and faces with two equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Ga–F bond distances ranging from 1.90–1.95 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Rb1+, two equivalent K1+, and one Ga3+ atom. In the second F1- site, F1- is bonded in a distorted linear geometry to four equivalent Rb1+, one K1+, and one Ga3+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to four equivalent Rb1+, one K1+, and one Ga3+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to four Rb1+, one K1+, and one Ga3+ atom. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to four Rb1+, one K1+, and one Ga3+ atom. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to four Rb1+, one K1+, and one Ga3+ atom. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to four equivalent Rb1+, one K1+, and one Ga3+ atom.
DOI: 10.34622/datarepositorium/zd9vfe/7wty2k
title: InqueritoSatisfacao4th_forum-GDI_11.2018 (Responses).tab

description: Dados em bruto
DOI: 10.17188/1692674
title: Materials Data on Pr2P2OsO by Materials Project

description: Pr2OsP2O crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one Pr2OsP2O ribbon oriented in the (0, 0, 1) direction. Pr3+ is bonded in a distorted linear geometry to one P3- and one O2- atom. The Pr–P bond length is 2.97 Å. The Pr–O bond length is 2.13 Å. Os2+ is bonded in a linear geometry to two equivalent P3- atoms. Both Os–P bond lengths are 2.23 Å. P3- is bonded in a linear geometry to one Pr3+ and one Os2+ atom. O2- is bonded in a linear geometry to two equivalent Pr3+ atoms.
DOI: 10.34622/datarepositorium/zd9vfe/dcblry
title: InqueritoSatisfacao4th_forum-GDI_11.2018 - Google Forms.pdf

description: formulário do inquérito