cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1701373
title: Materials Data on Y(MnCo)6 by Materials Project

description: Y(MnCo)6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to eight Mn and twelve Co atoms. There are a spread of Y–Mn bond distances ranging from 2.95–3.03 Å. There are four shorter (2.99 Å) and eight longer (3.14 Å) Y–Co bond lengths. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a 10-coordinate geometry to one Y, seven Mn, and six Co atoms. There are a spread of Mn–Mn bond distances ranging from 2.19–2.81 Å. There are four shorter (2.57 Å) and two longer (2.60 Å) Mn–Co bond lengths. In the second Mn site, Mn is bonded in a 10-coordinate geometry to one Y, seven Mn, and six Co atoms. There are one shorter (2.24 Å) and two longer (2.64 Å) Mn–Mn bond lengths. There are two shorter (2.51 Å) and four longer (2.55 Å) Mn–Co bond lengths. In the third Mn site, Mn is bonded in a 12-coordinate geometry to two equivalent Y, four Mn, and six Co atoms. There are four shorter (2.38 Å) and two longer (2.60 Å) Mn–Co bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded to two equivalent Y, six Mn, and four Co atoms to form a mixture of distorted edge, corner, and face-sharing CoY2Mn6Co4 cuboctahedra. There are two shorter (2.33 Å) and two longer (2.39 Å) Co–Co bond lengths. In the second Co site, Co is bonded to two equivalent Y, six Mn, and four equivalent Co atoms to form a mixture of distorted edge, corner, and face-sharing CoY2Mn6Co4 cuboctahedra.
DOI: 10.17188/1701374
title: Materials Data on LaY3 by Materials Project

description: LaY3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. La is bonded to twelve equivalent Y atoms to form LaY12 cuboctahedra that share corners with twelve equivalent LaY12 cuboctahedra, edges with twenty-four equivalent YLa4Y8 cuboctahedra, faces with six equivalent LaY12 cuboctahedra, and faces with twelve equivalent YLa4Y8 cuboctahedra. All La–Y bond lengths are 3.62 Å. Y is bonded to four equivalent La and eight equivalent Y atoms to form YLa4Y8 cuboctahedra that share corners with twelve equivalent YLa4Y8 cuboctahedra, edges with eight equivalent LaY12 cuboctahedra, edges with sixteen equivalent YLa4Y8 cuboctahedra, faces with four equivalent LaY12 cuboctahedra, and faces with fourteen equivalent YLa4Y8 cuboctahedra. All Y–Y bond lengths are 3.62 Å.
DOI: 10.17188/1701375
title: Materials Data on Ba(GaO2)2 by Materials Project

description: BaGa2O4 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.28 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.02 Å. There are four inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There is two shorter (1.86 Å) and two longer (1.88 Å) Ga–O bond length. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.85–1.87 Å. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There is three shorter (1.87 Å) and one longer (1.89 Å) Ga–O bond length. In the fourth Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There is three shorter (1.85 Å) and one longer (1.90 Å) Ga–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and two Ga3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Ga3+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to three equivalent Ba2+ and two Ga3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and two Ga3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and two Ga3+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Ga3+ atoms.
DOI: 10.17188/1701376
title: Materials Data on U(Al10Cr)2 by Materials Project

description: U(CrAl10)2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. U is bonded in a 4-coordinate geometry to four equivalent Cr and twelve equivalent Al atoms. All U–Cr bond lengths are 3.17 Å. All U–Al bond lengths are 3.16 Å. Cr is bonded in a 2-coordinate geometry to two equivalent U and twelve equivalent Al atoms. All Cr–Al bond lengths are 3.08 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded to twelve Al atoms to form a mixture of distorted face, edge, and corner-sharing AlAl12 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.59–2.93 Å. In the second Al site, Al is bonded to twelve Al atoms to form a mixture of face, edge, and corner-sharing AlAl12 cuboctahedra. All Al–Al bond lengths are 2.91 Å. In the third Al site, Al is bonded to one U, two equivalent Cr, and nine Al atoms to form a mixture of distorted face, edge, and corner-sharing AlUAl9Cr2 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.63–3.02 Å.
DOI: 10.17188/1701377
title: Materials Data on PrCo5H4 by Materials Project

description: PrCo5H4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to eight H atoms. There are four shorter (2.39 Å) and four longer (2.60 Å) Pr–H bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded in a water-like geometry to two equivalent Co and two equivalent H atoms. Both Co–Co bond lengths are 2.35 Å. Both Co–H bond lengths are 1.70 Å. In the second Co site, Co is bonded in a distorted square co-planar geometry to two equivalent Co and four H atoms. Both Co–Co bond lengths are 2.60 Å. There is two shorter (1.65 Å) and two longer (2.02 Å) Co–H bond length. In the third Co site, Co is bonded in a 12-coordinate geometry to eight Co atoms. There are two inequivalent H sites. In the first H site, H is bonded to two equivalent Pr and two equivalent Co atoms to form HPr2Co2 tetrahedra that share corners with four equivalent HPr2Co4 octahedra, corners with six equivalent HPr2Co2 tetrahedra, edges with four equivalent HPr2Co4 octahedra, and an edgeedge with one HPr2Co2 tetrahedra. The corner-sharing octahedral tilt angles are 63°. In the second H site, H is bonded to two equivalent Pr and four Co atoms to form distorted HPr2Co4 octahedra that share corners with six equivalent HPr2Co4 octahedra, corners with four equivalent HPr2Co2 tetrahedra, edges with two equivalent HPr2Co4 octahedra, and edges with four equivalent HPr2Co2 tetrahedra. The corner-sharing octahedra tilt angles range from 0–64°.
DOI: 10.17188/1701378
title: Materials Data on Li2FeSiO4 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: 10.17188/1701379
title: Materials Data on Mg3Pd by Materials Project

description: Mg3Pd is Sodium arsenide structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a trigonal planar geometry to three equivalent Pd atoms. All Mg–Pd bond lengths are 2.70 Å. In the second Mg site, Mg is bonded in a 1-coordinate geometry to four equivalent Pd atoms. There are one shorter (2.72 Å) and three longer (3.07 Å) Mg–Pd bond lengths. Pd is bonded in a 5-coordinate geometry to eleven Mg atoms.
DOI: 10.17188/1701380
title: Materials Data on Er3GaCoS7 by Materials Project

description: Er3CoGaS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Er3+ is bonded to seven S2- atoms to form distorted ErS7 pentagonal bipyramids that share a cornercorner with one CoS6 octahedra, corners with six equivalent ErS7 pentagonal bipyramids, corners with two equivalent GaS4 tetrahedra, an edgeedge with one CoS6 octahedra, edges with four equivalent ErS7 pentagonal bipyramids, an edgeedge with one GaS4 tetrahedra, and a faceface with one CoS6 octahedra. The corner-sharing octahedral tilt angles are 24°. There are a spread of Er–S bond distances ranging from 2.71–2.97 Å. Co2+ is bonded to six equivalent S2- atoms to form CoS6 octahedra that share corners with three equivalent ErS7 pentagonal bipyramids, edges with three equivalent ErS7 pentagonal bipyramids, faces with two equivalent CoS6 octahedra, and faces with three equivalent ErS7 pentagonal bipyramids. There are three shorter (2.38 Å) and three longer (2.44 Å) Co–S bond lengths. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with six equivalent ErS7 pentagonal bipyramids and edges with three equivalent ErS7 pentagonal bipyramids. There are one shorter (2.25 Å) and three longer (2.28 Å) Ga–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Er3+ and one Ga3+ atom. In the second S2- site, S2- is bonded to three equivalent Er3+ and one Ga3+ atom to form distorted corner-sharing SEr3Ga tetrahedra. In the third S2- site, S2- is bonded to three equivalent Er3+ and two equivalent Co2+ atoms to form distorted SEr3Co2 square pyramids that share corners with two equivalent SEr3Co2 square pyramids, corners with three equivalent SEr3Ga tetrahedra, edges with four equivalent SEr3Co2 square pyramids, and faces with two equivalent SEr3Co2 square pyramids.
DOI: 10.17188/1701381
title: Materials Data on Na(CrS2)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: 10.17188/1701382
title: Materials Data on Li8MnFe7(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: 10.17188/1701383
title: Materials Data on Rb2FeH2Br5O by Materials Project

description: Rb2FeH2OBr5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.55–4.06 Å. Fe3+ is bonded in an octahedral geometry to one O2- and five Br1- atoms. The Fe–O bond length is 2.14 Å. There are a spread of Fe–Br bond distances ranging from 2.54–2.59 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. O2- is bonded in a distorted trigonal planar geometry to one Fe3+ and two equivalent H1+ atoms. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four equivalent Rb1+ and one Fe3+ atom to form distorted corner-sharing BrRb4Fe square pyramids. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to four equivalent Rb1+ and one Fe3+ atom. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to four equivalent Rb1+ and one Fe3+ atom. In the fourth Br1- site, Br1- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one Fe3+ atom.
DOI: 10.17188/1701384
title: Materials Data on KNa2GaF6 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: 10.17188/1701385
title: Materials Data on SrDyO3 by Materials Project

description: SrDyO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sr is bonded to twelve equivalent O atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, and faces with eight equivalent DyO6 octahedra. All Sr–O bond lengths are 3.09 Å. Dy is bonded to six equivalent O atoms to form DyO6 octahedra that share corners with six equivalent DyO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Dy–O bond lengths are 2.19 Å. O is bonded in a distorted linear geometry to four equivalent Sr and two equivalent Dy atoms.
DOI: 10.17188/1701386
title: Materials Data on Sm11Hg45 by Materials Project

description: Sm11Hg45 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are five inequivalent Sm sites. In the first Sm site, Sm is bonded in a 8-coordinate geometry to fourteen Hg atoms. There are a spread of Sm–Hg bond distances ranging from 3.19–3.39 Å. In the second Sm site, Sm is bonded in a 12-coordinate geometry to fourteen Hg atoms. There are a spread of Sm–Hg bond distances ranging from 3.20–3.89 Å. In the third Sm site, Sm is bonded in a 4-coordinate geometry to sixteen Hg atoms. There are four shorter (3.39 Å) and twelve longer (3.47 Å) Sm–Hg bond lengths. In the fourth Sm site, Sm is bonded in a 3-coordinate geometry to sixteen Hg atoms. There are a spread of Sm–Hg bond distances ranging from 3.39–3.63 Å. In the fifth Sm site, Sm is bonded in a 10-coordinate geometry to sixteen Hg atoms. There are a spread of Sm–Hg bond distances ranging from 3.21–3.69 Å. There are fourteen inequivalent Hg sites. In the first Hg site, Hg is bonded in a 9-coordinate geometry to five Sm and eight Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.03–3.23 Å. In the second Hg site, Hg is bonded in a tetrahedral geometry to four equivalent Sm atoms. In the third Hg site, Hg is bonded in a 11-coordinate geometry to three Sm and eight Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.86–3.31 Å. In the fourth Hg site, Hg is bonded in a distorted body-centered cubic geometry to four Sm and four Hg atoms. There are two shorter (2.90 Å) and two longer (3.07 Å) Hg–Hg bond lengths. In the fifth Hg site, Hg is bonded in a 12-coordinate geometry to four Sm and four Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.84–3.02 Å. In the sixth Hg site, Hg is bonded in a 3-coordinate geometry to three Sm and five Hg atoms. There are one shorter (3.07 Å) and two longer (3.26 Å) Hg–Hg bond lengths. In the seventh Hg site, Hg is bonded in a 12-coordinate geometry to four Sm and eight Hg atoms. Both Hg–Hg bond lengths are 3.33 Å. In the eighth Hg site, Hg is bonded in a 11-coordinate geometry to three equivalent Sm and eight Hg atoms. There are one shorter (2.97 Å) and one longer (3.37 Å) Hg–Hg bond lengths. In the ninth Hg site, Hg is bonded in a 4-coordinate geometry to four Sm and one Hg atom. The Hg–Hg bond length is 3.03 Å. In the tenth Hg site, Hg is bonded in a 3-coordinate geometry to three Sm and five Hg atoms. In the eleventh Hg site, Hg is bonded in a distorted body-centered cubic geometry to four Sm and four Hg atoms. In the twelfth Hg site, Hg is bonded in a body-centered cubic geometry to four equivalent Sm and four equivalent Hg atoms. In the thirteenth Hg site, Hg is bonded in a 1-coordinate geometry to four Sm and four Hg atoms. In the fourteenth Hg site, Hg is bonded in a 1-coordinate geometry to four Sm and four Hg atoms. There are one shorter (3.28 Å) and three longer (3.55 Å) Hg–Sm bond lengths. There are three shorter (3.07 Å) and one longer (3.37 Å) Hg–Hg bond lengths.
DOI: 10.17188/1701387
title: Materials Data on Ca2HoMn4BiO12 by Materials Project

description: Ca2HoMn4BiO12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.70 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.63 Å. Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.28–2.61 Å. There are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–32°. There are a spread of Mn–O bond distances ranging from 1.94–2.02 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–33°. There are a spread of Mn–O bond distances ranging from 1.96–2.01 Å. Bi3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.34–2.73 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two equivalent Mn+3.50+, and one Bi3+ atom. In the second O2- site, O2- is bonded to one Ca2+, two equivalent Mn+3.50+, and one Bi3+ atom to form distorted corner-sharing OCaMn2Bi tetrahedra. In the third O2- site, O2- is bonded to one Ca2+, one Ho3+, and two equivalent Mn+3.50+ atoms to form distorted corner-sharing OCaHoMn2 tetrahedra. In the fourth O2- site, O2- is bonded to one Ca2+, one Ho3+, and two equivalent Mn+3.50+ atoms to form distorted corner-sharing OCaHoMn2 tetrahedra. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, two Mn+3.50+, and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, one Ho3+, two Mn+3.50+, and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, one Ho3+, two Mn+3.50+, and one Bi3+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Ho3+, and two Mn+3.50+ atoms.
DOI: 10.17188/1701388
title: Materials Data on Cs3ErCl6 by Materials Project

description: Cs3ErCl6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.65–4.24 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.48–3.78 Å. In the third Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.43–3.81 Å. There are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Er–Cl bond distances ranging from 2.61–2.66 Å. In the second Er3+ site, Er3+ is bonded in an octahedral geometry to six Cl1- atoms. There are four shorter (2.64 Å) and two longer (2.65 Å) Er–Cl bond lengths. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and one Er3+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to five Cs1+ and one Er3+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and one Er3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to five Cs1+ and one Er3+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Er3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and one Er3+ atom.
DOI: 10.17188/1701389
title: Materials Data on TiCu2O3 by Materials Project

description: Cu2TiO3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Ti–O bond distances ranging from 1.88–2.22 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.82 Å) and one longer (1.85 Å) Cu–O bond length. In the second Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 2.02–2.08 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ti4+ and three Cu1+ atoms to form distorted OTiCu3 trigonal pyramids that share corners with three equivalent OTi2Cu2 tetrahedra and corners with four OTiCu3 trigonal pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ti4+ and one Cu1+ atom. In the third O2- site, O2- is bonded to two equivalent Ti4+ and two equivalent Cu1+ atoms to form OTi2Cu2 tetrahedra that share corners with eight OTiCu3 trigonal pyramids and an edgeedge with one OTi4 trigonal pyramid. In the fourth O2- site, O2- is bonded to four equivalent Ti4+ atoms to form distorted OTi4 trigonal pyramids that share corners with two equivalent OTi2Cu2 tetrahedra, corners with four equivalent OTiCu3 trigonal pyramids, an edgeedge with one OTi2Cu2 tetrahedra, and edges with two equivalent OTi4 trigonal pyramids.
DOI: 10.17188/1701390
title: Materials Data on Li3NbFe3O8 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