cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1757296
title: Materials Data on Si2NiPd by Materials Project

description: PdNiSi2 is Modderite-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Pd4+ is bonded to six Si4- atoms to form distorted PdSi6 pentagonal pyramids that share corners with eight equivalent NiSi6 octahedra, corners with four equivalent PdSi6 pentagonal pyramids, edges with four equivalent NiSi6 octahedra, edges with two equivalent PdSi6 pentagonal pyramids, and faces with two equivalent PdSi6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 46–62°. There are a spread of Pd–Si bond distances ranging from 2.42–2.64 Å. Ni4+ is bonded to six Si4- atoms to form distorted NiSi6 octahedra that share corners with four equivalent NiSi6 octahedra, corners with eight equivalent PdSi6 pentagonal pyramids, edges with two equivalent NiSi6 octahedra, edges with four equivalent PdSi6 pentagonal pyramids, and faces with two equivalent NiSi6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Ni–Si bond distances ranging from 2.32–2.48 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 6-coordinate geometry to four equivalent Pd4+, two equivalent Ni4+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.73 Å. In the second Si4- site, Si4- is bonded in a 1-coordinate geometry to two equivalent Pd4+, four equivalent Ni4+, and two equivalent Si4- atoms.
DOI: 10.17188/1757297
title: Materials Data on Ba6Y2Al4O15 by Materials Project

description: Ba6Y2Al4O15 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first 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 2.54–3.27 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.04 Å. In the third 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 2.73–3.09 Å. In the fourth 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 2.83–2.98 Å. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six AlO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.25–2.44 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent YO6 octahedra. The corner-sharing octahedra tilt angles range from 8–38°. There is three shorter (1.80 Å) and one longer (1.81 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent YO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–32°. There are a spread of Al–O bond distances ranging from 1.75–1.80 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Y3+, and one Al3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Al3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Y3+, and one Al3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Y3+, and one Al3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Y3+, and one Al3+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Al3+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Y3+, and one Al3+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Y3+, and one Al3+ atom.
DOI: 10.17188/1757298
title: Materials Data on Tl2CdBi by Materials Project

description: CdTl2Bi crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two CdTl2Bi ribbons oriented in the (1, 0, 0) direction. Cd is bonded in a linear geometry to two equivalent Tl atoms. Both Cd–Tl bond lengths are 2.97 Å. Tl is bonded in a linear geometry to one Cd and one Bi atom. The Tl–Bi bond length is 2.81 Å. Bi is bonded in a linear geometry to two equivalent Tl atoms.
DOI: 10.17188/1757299
title: Materials Data on Na2LaCuCl6 by Materials Project

description: (Na)2LaCuCl6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight sodium molecules and one LaCuCl6 framework. In the LaCuCl6 framework, La3+ is bonded to six equivalent Cl1- atoms to form LaCl6 octahedra that share corners with six equivalent CuCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All La–Cl bond lengths are 2.75 Å. Cu1+ is bonded to six equivalent Cl1- atoms to form CuCl6 octahedra that share corners with six equivalent LaCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Cl bond lengths are 2.51 Å. Cl1- is bonded in a linear geometry to one La3+ and one Cu1+ atom.
DOI: 10.17188/1757300
title: Materials Data on SnN2Cl4O by Materials Project

description: N2(SnCl4)2(NO)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is one-dimensional and consists of four ammonia molecules; four nitroxyl molecules; and two SnCl4 ribbons oriented in the (1, 0, 0) direction. In each SnCl4 ribbon, Sn4+ is bonded to six Cl1- atoms to form edge-sharing SnCl6 octahedra. There are a spread of Sn–Cl bond distances ranging from 2.38–2.63 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sn4+ atom. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Sn4+ atoms. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Sn4+ atoms. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sn4+ atom.
DOI: 10.17188/1757301
title: Materials Data on KVOF3 by Materials Project

description: KVOF3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to two equivalent O2- and seven F1- atoms. Both K–O bond lengths are 2.88 Å. There are a spread of K–F bond distances ranging from 2.71–3.25 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to two equivalent O2- and seven F1- atoms. Both K–O bond lengths are 2.85 Å. There are a spread of K–F bond distances ranging from 2.72–2.98 Å. V4+ is bonded to one O2- and five F1- atoms to form a mixture of distorted corner and edge-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 28–43°. The V–O bond length is 1.64 Å. There are a spread of V–F bond distances ranging from 1.91–2.21 Å. O2- is bonded in a distorted single-bond geometry to two K1+ and one V4+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to three K1+ and one V4+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two equivalent V4+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two equivalent V4+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two K1+ and two equivalent V4+ atoms.
DOI: 10.17188/1757302
title: Materials Data on LuVO2 by Materials Project

description: LuVO2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Lu is bonded to six equivalent O atoms to form edge-sharing LuO6 octahedra. There are four shorter (2.27 Å) and two longer (2.28 Å) Lu–O bond lengths. V is bonded in a square co-planar geometry to four equivalent O atoms. All V–O bond lengths are 2.20 Å. O is bonded to three equivalent Lu and two equivalent V atoms to form a mixture of distorted corner and edge-sharing OLu3V2 trigonal bipyramids.
DOI: 10.17188/1757303
title: Materials Data on Li3MnV(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: 10.17188/1757304
title: Materials Data on ZnAg3 by Materials Project

description: Ag3Zn is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ag sites. In the first Ag site, Ag is bonded to eight Ag and four equivalent Zn atoms to form AgZn4Ag8 cuboctahedra that share corners with twelve equivalent AgZn4Ag8 cuboctahedra, edges with eight equivalent ZnAg12 cuboctahedra, edges with sixteen AgZn4Ag8 cuboctahedra, faces with four equivalent ZnAg12 cuboctahedra, and faces with fourteen AgZn4Ag8 cuboctahedra. There are four shorter (2.85 Å) and four longer (2.93 Å) Ag–Ag bond lengths. All Ag–Zn bond lengths are 2.93 Å. In the second Ag site, Ag is bonded to eight equivalent Ag and four equivalent Zn atoms to form distorted AgZn4Ag8 cuboctahedra that share corners with four equivalent AgZn4Ag8 cuboctahedra, corners with eight equivalent ZnAg12 cuboctahedra, edges with twenty-four AgZn4Ag8 cuboctahedra, faces with six equivalent ZnAg12 cuboctahedra, and faces with twelve AgZn4Ag8 cuboctahedra. All Ag–Zn bond lengths are 2.85 Å. Zn is bonded to twelve Ag atoms to form ZnAg12 cuboctahedra that share corners with four equivalent ZnAg12 cuboctahedra, corners with eight equivalent AgZn4Ag8 cuboctahedra, edges with eight equivalent ZnAg12 cuboctahedra, edges with sixteen equivalent AgZn4Ag8 cuboctahedra, faces with four equivalent ZnAg12 cuboctahedra, and faces with fourteen AgZn4Ag8 cuboctahedra.
DOI: 10.17188/1757306
title: Materials Data on K2RhAuF6 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: 10.17188/1757307
title: Materials Data on LiTiVO5 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: 10.17188/1757309
title: Materials Data on Mn7CdO12 by Materials Project

description: Mn7CdO12 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. there are two inequivalent Mn+3.14+ sites. In the first Mn+3.14+ site, Mn+3.14+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Mn–O bond lengths are 1.96 Å. In the second Mn+3.14+ site, Mn+3.14+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra and faces with two equivalent CdO12 cuboctahedra. The corner-sharing octahedral tilt angles are 41°. All Mn–O bond lengths are 2.00 Å. Cd2+ is bonded to twelve equivalent O2- atoms to form CdO12 cuboctahedra that share faces with eight equivalent MnO6 octahedra. All Cd–O bond lengths are 2.68 Å. O2- is bonded in a 3-coordinate geometry to three Mn+3.14+ and one Cd2+ atom.
DOI: 10.17188/1757310
title: Materials Data on AlF3 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: 10.17188/1757311
title: Materials Data on DyAlGe by Materials Project

description: AlDyGe crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Dy is bonded in a 4-coordinate geometry to four equivalent Al and five equivalent Ge atoms. All Dy–Al bond lengths are 3.19 Å. There are a spread of Dy–Ge bond distances ranging from 2.95–3.09 Å. Al is bonded in a 4-coordinate geometry to four equivalent Dy and four equivalent Ge atoms. All Al–Ge bond lengths are 2.74 Å. Ge is bonded in a 9-coordinate geometry to five equivalent Dy and four equivalent Al atoms.
DOI: 10.17188/1757312
title: Materials Data on MgCu3(SnO3)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: 10.17188/1757313
title: Materials Data on Zn2CoWO6 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: 10.17188/1757314
title: Materials Data on BaPdO5 by Materials Project

description: BaPdO5 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.65–2.88 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.40 Å. Pd is bonded to six O atoms to form corner-sharing PdO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Pd–O bond distances ranging from 2.06–2.09 Å. There are six inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Ba, one Pd, and one O atom. The O–O bond length is 1.40 Å. In the second O site, O is bonded in a 3-coordinate geometry to one Ba, one Pd, and one O atom. The O–O bond length is 1.40 Å. In the third O site, O is bonded in a 1-coordinate geometry to two Ba, one Pd, and one O atom. The O–O bond length is 1.46 Å. In the fourth O site, O is bonded in a 1-coordinate geometry to three Ba, one Pd, and one O atom. In the fifth O site, O is bonded to two equivalent Ba and two equivalent Pd atoms to form distorted corner-sharing OBa2Pd2 tetrahedra. In the sixth O site, O is bonded to two equivalent Ba and two equivalent Pd atoms to form distorted corner-sharing OBa2Pd2 tetrahedra.
DOI: 10.17188/1757315
title: Materials Data on TaCr3(AgS4)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: 10.17188/1757316
title: Materials Data on CaMn3V4O12 by Materials Project

description: CaMn3V4O12 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Ca2+ is bonded to twelve equivalent O2- atoms to form CaO12 cuboctahedra that share faces with eight equivalent VO6 octahedra. All Ca–O bond lengths are 2.68 Å. V4+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent VO6 octahedra and faces with two equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 35°. All V–O bond lengths are 1.97 Å. Mn2+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Mn–O bond lengths are 2.08 Å. O2- is bonded in a 3-coordinate geometry to one Ca2+, two equivalent V4+, and one Mn2+ atom.
DOI: 10.17188/1757317
title: Materials Data on PrDyAl4 by Materials Project

description: DyPrAl4 is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to four equivalent Pr and twelve equivalent Al atoms. All Dy–Pr bond lengths are 3.46 Å. All Dy–Al bond lengths are 3.31 Å. Pr is bonded in a 12-coordinate geometry to four equivalent Dy and twelve equivalent Al atoms. All Pr–Al bond lengths are 3.31 Å. Al is bonded to three equivalent Dy, three equivalent Pr, and six equivalent Al atoms to form a mixture of edge, face, and corner-sharing AlPr3Dy3Al6 cuboctahedra. All Al–Al bond lengths are 2.82 Å.
DOI: 10.17188/1757318
title: Materials Data on PdRhPb4 by Materials Project

description: RhPdPb4 is Khatyrkite-derived structured and crystallizes in the tetragonal I422 space group. The structure is three-dimensional. Rh is bonded in a distorted q6 geometry to two equivalent Pd and eight equivalent Pb atoms. Both Rh–Pd bond lengths are 2.97 Å. All Rh–Pb bond lengths are 2.99 Å. Pd is bonded in a distorted q6 geometry to two equivalent Rh and eight equivalent Pb atoms. All Pd–Pb bond lengths are 2.99 Å. Pb is bonded in a 7-coordinate geometry to two equivalent Rh, two equivalent Pd, and three equivalent Pb atoms. There are one shorter (3.24 Å) and two longer (3.41 Å) Pb–Pb bond lengths.
DOI: 10.17188/1757319
title: Materials Data on Sc2ZnCd by Materials Project

description: Sc2CdZn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Sc2CdZn ribbons oriented in the (1, 0, 0) direction. Sc is bonded in a linear geometry to one Cd and one Zn atom. The Sc–Cd bond length is 2.98 Å. The Sc–Zn bond length is 2.78 Å. Cd is bonded in a linear geometry to two equivalent Sc atoms. Zn is bonded in a linear geometry to two equivalent Sc atoms.
DOI: 10.17188/1757320
title: Materials Data on Co2O3F 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: 10.17188/1757321
title: Materials Data on Rb14ZnGe16 by Materials Project

description: Rb14ZnGe16 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are eight inequivalent Rb sites. In the first Rb site, Rb is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Rb–Ge bond distances ranging from 3.52–3.91 Å. In the second Rb site, Rb is bonded in a 3-coordinate geometry to six Ge atoms. There are a spread of Rb–Ge bond distances ranging from 3.59–3.97 Å. In the third Rb site, Rb is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Rb–Ge bond distances ranging from 3.54–3.81 Å. In the fourth Rb site, Rb is bonded in a 2-coordinate geometry to one Zn and seven Ge atoms. The Rb–Zn bond length is 3.52 Å. There are a spread of Rb–Ge bond distances ranging from 3.52–3.91 Å. In the fifth Rb site, Rb is bonded in a 2-coordinate geometry to five Ge atoms. There are a spread of Rb–Ge bond distances ranging from 3.47–4.06 Å. In the sixth Rb site, Rb is bonded in a 4-coordinate geometry to seven Ge atoms. There are a spread of Rb–Ge bond distances ranging from 3.52–4.05 Å. In the seventh Rb site, Rb is bonded in a 2-coordinate geometry to five Ge atoms. There are a spread of Rb–Ge bond distances ranging from 3.58–3.78 Å. In the eighth Rb site, Rb is bonded in a 4-coordinate geometry to seven Ge atoms. There are a spread of Rb–Ge bond distances ranging from 3.54–3.95 Å. Zn is bonded in a 7-coordinate geometry to two equivalent Rb and five Ge atoms. There are a spread of Zn–Ge bond distances ranging from 2.61–2.70 Å. There are ten inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to five Rb, one Zn, and three Ge atoms. There are one shorter (2.53 Å) and two longer (2.69 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 9-coordinate geometry to five Rb, one Zn, and three Ge atoms. There are one shorter (2.56 Å) and one longer (2.69 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 8-coordinate geometry to five Rb and three Ge atoms. There are two shorter (2.59 Å) and one longer (2.60 Å) Ge–Ge bond lengths. In the fourth Ge site, Ge is bonded in a 1-coordinate geometry to five Rb, one Zn, and three Ge atoms. There are two shorter (2.59 Å) and one longer (2.75 Å) Ge–Ge bond lengths. In the fifth Ge site, Ge is bonded in a 1-coordinate geometry to six Rb, one Zn, and three Ge atoms. Both Ge–Ge bond lengths are 2.59 Å. In the sixth Ge site, Ge is bonded in a 7-coordinate geometry to four Rb and three Ge atoms. The Ge–Ge bond length is 2.63 Å. In the seventh Ge site, Ge is bonded in a 9-coordinate geometry to six Rb and three Ge atoms. There are one shorter (2.59 Å) and one longer (2.61 Å) Ge–Ge bond lengths. In the eighth Ge site, Ge is bonded in a 10-coordinate geometry to seven Rb and three Ge atoms. The Ge–Ge bond length is 2.62 Å. In the ninth Ge site, Ge is bonded in a 9-coordinate geometry to six Rb and three Ge atoms. In the tenth Ge site, Ge is bonded in a 9-coordinate geometry to six Rb and three Ge atoms.