cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1748263
title: Materials Data on ScAg2Hg by Materials Project

description: ScAg2Hg crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two ScAg2Hg ribbons oriented in the (1, 0, 0) direction. Sc is bonded in a linear geometry to two equivalent Ag atoms. Both Sc–Ag bond lengths are 2.71 Å. Ag is bonded in a linear geometry to one Sc and one Hg atom. The Ag–Hg bond length is 2.88 Å. Hg is bonded in a linear geometry to two equivalent Ag atoms.
DOI: 10.17188/1748264
title: Materials Data on Ga2Sn3N4 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: 10.17188/1748267
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: 10.17188/1748268
title: Materials Data on Y3Pd2 by Materials Project

description: Y3Pd2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in an octahedral geometry to six equivalent Pd atoms. All Y–Pd bond lengths are 3.01 Å. In the second Y site, Y is bonded in a 6-coordinate geometry to six equivalent Pd atoms. There are three shorter (2.90 Å) and three longer (3.10 Å) Y–Pd bond lengths. In the third Y site, Y is bonded in a 5-coordinate geometry to five equivalent Pd atoms. There are a spread of Y–Pd bond distances ranging from 2.91–3.33 Å. Pd is bonded in a 9-coordinate geometry to eight Y and one Pd atom. The Pd–Pd bond length is 2.88 Å.
DOI: 10.17188/1748269
title: Materials Data on Cs2YHgI6 by Materials Project

description: Cs2YHgI6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent I1- atoms to form CsI12 cuboctahedra that share corners with twelve equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, faces with four equivalent YI6 octahedra, and faces with four equivalent HgI6 octahedra. All Cs–I bond lengths are 4.44 Å. Y3+ is bonded to six equivalent I1- atoms to form YI6 octahedra that share corners with six equivalent HgI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Y–I bond lengths are 3.03 Å. Hg1+ is bonded to six equivalent I1- atoms to form HgI6 octahedra that share corners with six equivalent YI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–I bond lengths are 3.24 Å. I1- is bonded in a 2-coordinate geometry to four equivalent Cs1+, one Y3+, and one Hg1+ atom.
DOI: 10.17188/1748270
title: Materials Data on HoWC2 by Materials Project

description: HoWC2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ho3+ is bonded to seven C4- atoms to form distorted HoC7 pentagonal bipyramids that share corners with four equivalent HoC7 pentagonal bipyramids, corners with three equivalent WC5 trigonal bipyramids, edges with four equivalent HoC7 pentagonal bipyramids, edges with seven equivalent WC5 trigonal bipyramids, and faces with two equivalent HoC7 pentagonal bipyramids. There are a spread of Ho–C bond distances ranging from 2.44–2.58 Å. W5+ is bonded to five C4- atoms to form WC5 trigonal bipyramids that share corners with three equivalent HoC7 pentagonal bipyramids, corners with four equivalent WC5 trigonal bipyramids, edges with seven equivalent HoC7 pentagonal bipyramids, and edges with two equivalent WC5 trigonal bipyramids. There are a spread of W–C bond distances ranging from 2.02–2.28 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to four equivalent Ho3+ and two equivalent W5+ atoms to form a mixture of edge, face, and corner-sharing CHo4W2 octahedra. The corner-sharing octahedra tilt angles range from 11–60°. In the second C4- site, C4- is bonded to three equivalent Ho3+ and three equivalent W5+ atoms to form a mixture of edge, face, and corner-sharing CHo3W3 octahedra. The corner-sharing octahedra tilt angles range from 11–60°.
DOI: 10.17188/1748272
title: Materials Data on Eu2Co5Ge3 by Materials Project

description: Eu2Co5Ge3 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are two inequivalent Eu sites. In the first Eu site, Eu is bonded in a 12-coordinate geometry to twelve Co and four equivalent Ge atoms. There are a spread of Eu–Co bond distances ranging from 3.10–3.28 Å. All Eu–Ge bond lengths are 3.14 Å. In the second Eu site, Eu is bonded in a 8-coordinate geometry to eight Co and eight Ge atoms. All Eu–Co bond lengths are 3.29 Å. There are four shorter (3.16 Å) and four longer (3.18 Å) Eu–Ge bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to four Eu, six Co, and two equivalent Ge atoms. There are two shorter (2.33 Å) and four longer (2.84 Å) Co–Co bond lengths. Both Co–Ge bond lengths are 2.36 Å. In the second Co site, Co is bonded to four Eu and four Ge atoms to form a mixture of distorted edge and face-sharing CoEu4Ge4 tetrahedra. There are two shorter (2.33 Å) and two longer (2.38 Å) Co–Ge bond lengths. In the third Co site, Co is bonded in a 9-coordinate geometry to four equivalent Eu, four equivalent Co, and one Ge atom. The Co–Ge bond length is 2.56 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Eu, four equivalent Co, and one Ge atom. The Ge–Ge bond length is 2.80 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Eu, four equivalent Co, and one Ge atom. In the third Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Eu and five Co atoms.
DOI: 10.17188/1748273
title: Materials Data on SmPdPb by Materials Project

description: SmPdPb crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 11-coordinate geometry to five Pd and six Pb atoms. There are four shorter (3.13 Å) and one longer (3.19 Å) Sm–Pd bond lengths. There are two shorter (3.31 Å) and four longer (3.44 Å) Sm–Pb bond lengths. In the second Sm site, Sm is bonded in a 11-coordinate geometry to five Pd and six Pb atoms. There are a spread of Sm–Pd bond distances ranging from 3.12–3.19 Å. There are two shorter (3.31 Å) and four longer (3.44 Å) Sm–Pb bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six Sm and three Pb atoms. All Pd–Pb bond lengths are 2.96 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to three Sm and six Pb atoms. All Pd–Pb bond lengths are 2.88 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 10-coordinate geometry to six Sm and four Pd atoms. In the second Pb site, Pb is bonded in a 10-coordinate geometry to six Sm and four Pd atoms.
DOI: 10.17188/1748274
title: Materials Data on Tb2Mn2O7 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: 10.17188/1748275
title: Materials Data on Li3(WO3)8 by Materials Project

description: Li3(WO3)8 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Li–O bond lengths are 2.15 Å. In the second Li1+ site, Li1+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Li–O bond lengths are 2.15 Å. In the third Li1+ site, Li1+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Li–O bond lengths are 2.16 Å. W+5.62+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 26–31°. There are a spread of W–O bond distances ranging from 1.93–1.97 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent W+5.62+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent W+5.62+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and two equivalent W+5.62+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two equivalent W+5.62+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W+5.62+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two equivalent W+5.62+ atoms.
DOI: 10.17188/1748277
title: Materials Data on V6Cu11O26 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: 10.17188/1748278
title: Materials Data on CaMnN2 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: 10.17188/1748279
title: Materials Data on HfPd2 by Materials Project

description: HfPd2 is Titanium Disilicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Hf is bonded in a distorted q6 geometry to ten equivalent Pd atoms. There are eight shorter (2.81 Å) and two longer (2.96 Å) Hf–Pd bond lengths. Pd is bonded in a 10-coordinate geometry to five equivalent Hf atoms.
DOI: 10.17188/1748280
title: Materials Data on CdPd2Au by Materials Project

description: Pd2AuCd crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Pd2AuCd ribbons oriented in the (1, 0, 0) direction. Pd is bonded in a linear geometry to one Au and one Cd atom. The Pd–Au bond length is 2.56 Å. The Pd–Cd bond length is 2.64 Å. Au is bonded in a linear geometry to two equivalent Pd atoms. Cd is bonded in a linear geometry to two equivalent Pd atoms.
DOI: 10.17188/1748281
title: Materials Data on YSbPd by Materials Project

description: YPdSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Y is bonded in a body-centered cubic geometry to four equivalent Pd and four equivalent Sb atoms. All Y–Pd bond lengths are 2.99 Å. All Y–Sb bond lengths are 2.99 Å. Pd is bonded to four equivalent Y atoms to form PdY4 tetrahedra that share corners with four equivalent SbY4 tetrahedra, corners with twelve equivalent PdY4 tetrahedra, and edges with six equivalent SbY4 tetrahedra. Sb is bonded to four equivalent Y atoms to form SbY4 tetrahedra that share corners with four equivalent PdY4 tetrahedra, corners with twelve equivalent SbY4 tetrahedra, and edges with six equivalent PdY4 tetrahedra.
DOI: 10.17188/1748282
title: Materials Data on Li4Cr3NiO8 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: 10.17188/1748283
title: Materials Data on Ba2PrNb(CuO4)2 by Materials Project

description: PrBa2NbCu2O8 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.86–2.95 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.85–2.97 Å. Pr3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.52–2.54 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four equivalent NbO6 octahedra and corners with two equivalent CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 18–19°. There are two shorter (2.00 Å) and four longer (2.02 Å) Nb–O bond lengths. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one NbO6 octahedra and corners with four equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.01 Å) and one longer (2.40 Å) Cu–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two equivalent Pr3+, and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Nb5+, and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two equivalent Pr3+, and two equivalent Cu2+ atoms.
DOI: 10.17188/1748284
title: Materials Data on MgAl2SiO7 by Materials Project

description: MgAl2SiO7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with two equivalent SiO4 tetrahedra, edges with three equivalent MgO6 octahedra, and edges with three equivalent AlO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.07–2.17 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four equivalent SiO4 tetrahedra and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–1.98 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent SiO4 tetrahedra and edges with six equivalent MgO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–2.07 Å. In the third Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four equivalent SiO4 tetrahedra and edges with four equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–1.98 Å. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent MgO6 octahedra and corners with seven AlO6 octahedra. The corner-sharing octahedra tilt angles range from 53–60°. There is three shorter (1.65 Å) and one longer (1.66 Å) Si–O bond length. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Al and one Si atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Al and one Si atom. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to three Al atoms. In the fourth O site, O is bonded to two equivalent Mg, one Al, and one Si atom to form a mixture of distorted corner and edge-sharing OMg2AlSi trigonal pyramids. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Mg and one Al atom. In the sixth O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Mg and one Al atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to two Al and one Si atom.
DOI: 10.17188/1748285
title: Materials Data on NaLi3V4O12 by Materials Project

description: NaLi3V4O12 is Esseneite-like structured and crystallizes in the monoclinic C2 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 2.29–2.64 Å. There are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO4 tetrahedra and edges with two equivalent LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.11–2.26 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO4 tetrahedra and edges with two equivalent LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.09–2.30 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.07–2.62 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three LiO6 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–64°. There are a spread of V–O bond distances ranging from 1.67–1.83 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three LiO6 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–60°. There are a spread of V–O bond distances ranging from 1.67–1.83 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Li1+, and one V5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one V5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two V5+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and two V5+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Li1+, and one V5+ atom.
DOI: 10.17188/1748286
title: Materials Data on NaPO4 by Materials Project

description: NaPO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a distorted see-saw-like geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.30–2.38 Å. In the second Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.26–2.84 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O 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 P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one P atom. In the second O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the third O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the fourth O site, O is bonded in an L-shaped geometry to one Na and one O atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Na and one P atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two Na and one P atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the eighth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Na and one P atom.
DOI: 10.17188/1748287
title: Materials Data on Li6V3P8O29 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: 10.17188/1748288
title: Materials Data on Li2CeO3 by Materials Project

description: Li2CeO3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CeO6 octahedra, corners with four LiO6 octahedra, edges with five equivalent CeO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are two shorter (2.16 Å) and four longer (2.45 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CeO6 octahedra, corners with four LiO6 octahedra, edges with five equivalent CeO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Li–O bond distances ranging from 2.10–2.63 Å. Ce4+ is bonded to six O2- atoms to form CeO6 octahedra that share corners with two equivalent CeO6 octahedra, corners with four LiO6 octahedra, edges with two equivalent CeO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Ce–O bond distances ranging from 2.21–2.29 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two equivalent Ce4+ atoms to form a mixture of distorted edge and corner-sharing OLi4Ce2 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. In the second O2- site, O2- is bonded to four Li1+ and two equivalent Ce4+ atoms to form a mixture of edge and corner-sharing OLi4Ce2 octahedra. The corner-sharing octahedra tilt angles range from 5–7°.