cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1681882
title: Materials Data on RbIn3O5 by Materials Project

description: RbIn3O5 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.82–3.55 Å. There are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 6–57°. There are a spread of In–O bond distances ranging from 2.13–2.55 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of In–O bond distances ranging from 2.13–2.39 Å. In the third In3+ site, In3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 8–57°. There are a spread of In–O bond distances ranging from 2.11–2.49 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Rb1+ and three In3+ atoms. In the second O2- site, O2- is bonded to six In3+ atoms to form OIn6 octahedra that share corners with three equivalent ORbIn3 tetrahedra, edges with four equivalent OIn6 octahedra, and an edgeedge with one ORbIn3 tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Rb1+ and three In3+ atoms. In the fourth O2- site, O2- is bonded to one Rb1+ and three In3+ atoms to form distorted ORbIn3 tetrahedra that share corners with three equivalent OIn6 octahedra, corners with two equivalent ORbIn3 tetrahedra, and an edgeedge with one OIn6 octahedra. The corner-sharing octahedra tilt angles range from 9–11°. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three In3+ atoms.
DOI: 10.17188/1681883
title: Materials Data on SrGe3Ir by Materials Project

description: SrIrGe3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Sr is bonded in a 12-coordinate geometry to five equivalent Ir and twelve Ge atoms. There are four shorter (3.55 Å) and one longer (3.58 Å) Sr–Ir bond lengths. There are a spread of Sr–Ge bond distances ranging from 3.32–3.43 Å. Ir is bonded in a 5-coordinate geometry to five equivalent Sr and five Ge atoms. There are one shorter (2.42 Å) and four longer (2.50 Å) Ir–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Sr, two equivalent Ir, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.79 Å. In the second Ge site, Ge is bonded in a 1-coordinate geometry to four equivalent Sr, one Ir, and four equivalent Ge atoms.
DOI: 10.17188/1681884
title: Materials Data on La2CdAu2 by Materials Project

description: La2Au2Cd crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. La is bonded in a 6-coordinate geometry to six equivalent Au and four equivalent Cd atoms. There are two shorter (3.06 Å) and four longer (3.20 Å) La–Au bond lengths. All La–Cd bond lengths are 3.65 Å. Au is bonded in a 9-coordinate geometry to six equivalent La, one Au, and two equivalent Cd atoms. The Au–Au bond length is 3.00 Å. Both Au–Cd bond lengths are 3.29 Å. Cd is bonded to eight equivalent La and four equivalent Au atoms to form a mixture of corner and face-sharing CdLa8Au4 cuboctahedra.
DOI: 10.17188/1681885
title: Materials Data on Fe4O13 by Materials Project

description: (FeO3)8O2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of two water molecules and one FeO3 framework. In the FeO3 framework, there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Fe–O bond distances ranging from 1.82–2.21 Å. In the second Fe site, Fe is bonded to six O atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Fe–O bond distances ranging from 1.82–2.26 Å. There are four inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to two Fe and one O atom. The O–O bond length is 1.37 Å. In the second O site, O is bonded in a bent 120 degrees geometry to two Fe atoms. In the third O site, O is bonded in a trigonal planar geometry to two equivalent Fe and one O atom. The O–O bond length is 1.39 Å. In the fourth O site, O is bonded in a trigonal planar geometry to two equivalent Fe and one O atom.
DOI: 10.17188/1681886
title: Materials Data on V3Ga2N by Materials Project

description: V3Ga2N crystallizes in the cubic P4_132 space group. The structure is three-dimensional. V is bonded in a bent 150 degrees geometry to six equivalent Ga and two equivalent N atoms. There are a spread of V–Ga bond distances ranging from 2.72–2.83 Å. Both V–N bond lengths are 2.06 Å. Ga is bonded to nine equivalent V and three equivalent Ga atoms to form GaV9Ga3 cuboctahedra that share corners with fifteen equivalent GaV9Ga3 cuboctahedra, edges with three equivalent NV6 octahedra, faces with ten equivalent GaV9Ga3 cuboctahedra, and faces with four equivalent NV6 octahedra. All Ga–Ga bond lengths are 2.45 Å. N is bonded to six equivalent V atoms to form distorted NV6 octahedra that share corners with six equivalent NV6 octahedra, edges with six equivalent GaV9Ga3 cuboctahedra, and faces with eight equivalent GaV9Ga3 cuboctahedra. The corner-sharing octahedral tilt angles are 22°.
DOI: 10.17188/1681887
title: Materials Data on SmGe3Rh5 by Materials Project

description: SmRh5Ge3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to six Rh and six Ge atoms. There are a spread of Sm–Rh bond distances ranging from 3.16–3.25 Å. There are a spread of Sm–Ge bond distances ranging from 3.11–3.18 Å. There are five inequivalent Rh sites. In the first Rh site, Rh is bonded in a 3-coordinate geometry to three equivalent Ge atoms. There are one shorter (2.43 Å) and two longer (2.62 Å) Rh–Ge bond lengths. In the second Rh site, Rh is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.46–2.61 Å. In the third Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Sm and four Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.44–2.52 Å. In the fourth Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Sm and four Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.48–2.56 Å. In the fifth Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Sm and four Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.47–2.55 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to two equivalent Sm and six Rh atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Sm and seven Rh atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Sm and seven Rh atoms.
DOI: 10.17188/1681888
title: Materials Data on Li4V3Cr3(SbO8)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: 10.17188/1681889
title: Materials Data on Yb20(CdAu3)3 by Materials Project

description: Yb20(Au3Cd)3 crystallizes in the tetragonal P422 space group. The structure is three-dimensional. there are four inequivalent Yb sites. In the first Yb site, Yb is bonded in a 4-coordinate geometry to four equivalent Au and two Cd atoms. All Yb–Au bond lengths are 3.11 Å. There are one shorter (3.49 Å) and one longer (3.58 Å) Yb–Cd bond lengths. In the second Yb site, Yb is bonded in a 6-coordinate geometry to five Au and one Cd atom. There are four shorter (3.12 Å) and one longer (3.51 Å) Yb–Au bond lengths. The Yb–Cd bond length is 3.56 Å. In the third Yb site, Yb is bonded in a 5-coordinate geometry to four Au and one Cd atom. There are a spread of Yb–Au bond distances ranging from 3.01–3.29 Å. The Yb–Cd bond length is 3.42 Å. In the fourth Yb site, Yb is bonded in a 5-coordinate geometry to three equivalent Au and two Cd atoms. There are a spread of Yb–Au bond distances ranging from 3.01–3.10 Å. There are one shorter (3.38 Å) and one longer (3.39 Å) Yb–Cd bond lengths. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 8-coordinate geometry to eight Yb atoms. In the second Au site, Au is bonded in a 10-coordinate geometry to ten Yb atoms. There are three inequivalent Cd sites. In the first Cd site, Cd is bonded in a 10-coordinate geometry to ten Yb atoms. In the second Cd site, Cd is bonded in a distorted q6 geometry to ten Yb atoms. In the third Cd site, Cd is bonded in a 10-coordinate geometry to ten Yb atoms.
DOI: 10.17188/1681891
title: Materials Data on Dy3NbO7 by Materials Project

description: Dy3NbO7 crystallizes in the orthorhombic Cmme space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted corner-sharing DyO6 octahedra. The corner-sharing octahedral tilt angles are 69°. There are two shorter (2.27 Å) and four longer (2.28 Å) Dy–O bond lengths. In the second Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.09–2.57 Å. Nb5+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.18 Å) and four longer (2.20 Å) Nb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Dy3+ atoms to form ODy4 tetrahedra that share corners with ten ODy4 tetrahedra and edges with four equivalent ODy3Nb tetrahedra. In the second O2- site, O2- is bonded to three Dy3+ and one Nb5+ atom to form a mixture of distorted edge and corner-sharing ODy3Nb tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Dy3+ and two equivalent Nb5+ atoms.
DOI: 10.17188/1681892
title: Materials Data on K3RhF6 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: 10.17188/1681893
title: Materials Data on LaFeTeO6 by Materials Project

description: LaFeTeO6 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. La3+ is bonded to six O2- atoms to form LaO6 octahedra that share corners with six equivalent FeO6 octahedra and corners with six equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are four shorter (2.45 Å) and two longer (2.50 Å) La–O bond lengths. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent LaO6 octahedra and edges with three equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Fe–O bond distances ranging from 1.94–2.10 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent LaO6 octahedra and edges with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Te–O bond distances ranging from 1.94–1.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one La3+, one Fe3+, and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one La3+, one Fe3+, and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one La3+, one Fe3+, and one Te6+ atom.
DOI: 10.17188/1681894
title: Materials Data on Fe2Ni(PO4)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: 10.17188/1681895
title: Materials Data on Al2PO8 by Materials Project

description: Al2PO8 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Al sites. In the first Al site, Al is bonded to five O atoms to form AlO5 trigonal bipyramids that share a cornercorner with one AlO6 octahedra, corners with two equivalent PO4 tetrahedra, and an edgeedge with one AlO6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Al–O bond distances ranging from 1.78–1.93 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent PO4 tetrahedra, a cornercorner with one AlO5 trigonal bipyramid, and an edgeedge with one AlO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.82–1.94 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent AlO6 octahedra and corners with two equivalent AlO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 17–46°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two Al atoms. In the second O site, O is bonded in a bent 120 degrees geometry to two Al atoms. In the third O site, O is bonded in a single-bond geometry to one Al atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Al and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Al and one P atom. In the seventh O site, O is bonded in a linear geometry to one Al and one P atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to two Al atoms.
DOI: 10.17188/1681896
title: Materials Data on Y2Co3(SiO4)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: 10.17188/1681897
title: Materials Data on Mg2Ga3WS8 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: 10.17188/1681898
title: Materials Data on TbB4Mo by Materials Project

description: TbMoB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Tb3+ is bonded in a 4-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Tb–B bond distances ranging from 2.69–2.83 Å. Mo3+ is bonded in a 10-coordinate geometry to ten B+1.50- atoms. There are a spread of Mo–B bond distances ranging from 2.38–2.41 Å. There are four inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Tb3+, two equivalent Mo3+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.82–1.88 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Tb3+, two equivalent Mo3+, and three B+1.50- atoms. Both B–B bond lengths are 1.78 Å. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Tb3+, four equivalent Mo3+, and three B+1.50- atoms. There is one shorter (1.76 Å) and one longer (1.79 Å) B–B bond length. In the fourth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Tb3+, two equivalent Mo3+, and three B+1.50- atoms.
DOI: 10.17188/1681899
title: Materials Data on Li7Mn5O12 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: 10.17188/1681900
title: Materials Data on Sm2AgSb3 by Materials Project

description: (SmSb)2AgSb crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one antimony molecule, one silver molecule, and two stibanylidynesamarium molecules.
DOI: 10.17188/1681902
title: Materials Data on MgSi2 by Materials Project

description: MgSi2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to four equivalent Mg and eight Si atoms to form distorted MgMg4Si8 cuboctahedra that share corners with eight MgMg2Si10 cuboctahedra, edges with four equivalent MgMg4Si8 cuboctahedra, and faces with eight MgMg4Si8 cuboctahedra. There are two shorter (2.91 Å) and two longer (2.96 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.80–2.99 Å. In the second Mg site, Mg is bonded to two equivalent Mg and ten Si atoms to form distorted MgMg2Si10 cuboctahedra that share corners with seven MgMg4Si8 cuboctahedra, edges with eight MgMg2Si10 cuboctahedra, and faces with seven MgMg4Si8 cuboctahedra. There are a spread of Mg–Si bond distances ranging from 2.78–3.10 Å. In the third Mg site, Mg is bonded to twelve Si atoms to form MgSi12 cuboctahedra that share corners with six MgMg4Si8 cuboctahedra, edges with eight MgMg2Si10 cuboctahedra, and faces with four MgMg2Si10 cuboctahedra. There are a spread of Mg–Si bond distances ranging from 2.77–2.92 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.68–2.79 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two equivalent Si atoms. There are one shorter (2.72 Å) and one longer (2.73 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 12-coordinate geometry to four Mg and two equivalent Si atoms. In the fourth Si site, Si is bonded in a 4-coordinate geometry to four Mg and two equivalent Si atoms.
DOI: 10.17188/1681903
title: Materials Data on Yb3Fe3S8 by Materials Project

description: Yb3Fe3S8 is Spinel-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Yb+2.33+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with six equivalent FeS4 tetrahedra, edges with two equivalent FeS6 octahedra, and edges with four equivalent YbS6 octahedra. There are two shorter (2.72 Å) and four longer (2.77 Å) Yb–S bond lengths. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with three equivalent FeS6 octahedra and corners with nine equivalent YbS6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are one shorter (2.18 Å) and three longer (2.32 Å) Fe–S bond lengths. In the second Fe3+ site, Fe3+ is bonded to six equivalent S2- atoms to form FeS6 octahedra that share corners with six equivalent FeS4 tetrahedra and edges with six equivalent YbS6 octahedra. All Fe–S bond lengths are 2.44 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three equivalent Yb+2.33+ and one Fe3+ atom. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to two equivalent Yb+2.33+ and two Fe3+ atoms.
DOI: 10.17188/1681905
title: Materials Data on SrLiCuN by Materials Project

description: LiSrCuN crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Li is bonded in a distorted single-bond geometry to two equivalent Cu and three equivalent N atoms. Both Li–Cu bond lengths are 2.45 Å. There are one shorter (1.93 Å) and two longer (2.56 Å) Li–N bond lengths. Sr is bonded in a 2-coordinate geometry to one Cu and four equivalent N atoms. The Sr–Cu bond length is 2.88 Å. There are two shorter (2.53 Å) and two longer (2.88 Å) Sr–N bond lengths. Cu is bonded in a 2-coordinate geometry to two equivalent Li, one Sr, and two equivalent N atoms. Both Cu–N bond lengths are 2.26 Å. N is bonded in a 1-coordinate geometry to three equivalent Li, four equivalent Sr, and two equivalent Cu atoms.
DOI: 10.17188/1681906
title: Materials Data on Tm(Al2Fe)4 by Materials Project

description: TmFe4Al8 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tm is bonded in a 12-coordinate geometry to eight equivalent Fe and twelve Al atoms. All Tm–Fe bond lengths are 3.31 Å. There are four shorter (2.93 Å) and eight longer (3.15 Å) Tm–Al bond lengths. Fe is bonded in a 12-coordinate geometry to two equivalent Tm, two equivalent Fe, and eight Al atoms. Both Fe–Fe bond lengths are 2.51 Å. There are four shorter (2.52 Å) and four longer (2.62 Å) Fe–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 5-coordinate geometry to one Tm, four equivalent Fe, and five Al atoms. There are two shorter (2.72 Å) and three longer (2.81 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tm, four equivalent Fe, and six Al atoms. Both Al–Al bond lengths are 2.69 Å.