cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1749051
title: Materials Data on KMg6Ti by Materials Project

description: KMg6Ti is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. K is bonded to twelve Mg atoms to form KMg12 cuboctahedra that share corners with six equivalent KMg12 cuboctahedra, edges with four equivalent MgK2Mg8Ti2 cuboctahedra, faces with two equivalent KMg12 cuboctahedra, faces with two equivalent MgK2Mg8Ti2 cuboctahedra, and faces with six equivalent TiMg12 cuboctahedra. There are a spread of K–Mg bond distances ranging from 3.28–3.33 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent K, eight Mg, and two equivalent Ti atoms. There are a spread of Mg–Mg bond distances ranging from 3.12–3.48 Å. There are one shorter (3.26 Å) and one longer (3.29 Å) Mg–Ti bond lengths. In the second Mg site, Mg is bonded to two equivalent K, eight Mg, and two equivalent Ti atoms to form distorted MgK2Mg8Ti2 cuboctahedra that share corners with four equivalent TiMg12 cuboctahedra, corners with six equivalent MgK2Mg8Ti2 cuboctahedra, edges with two equivalent TiMg12 cuboctahedra, edges with four equivalent KMg12 cuboctahedra, faces with two equivalent KMg12 cuboctahedra, faces with two equivalent MgK2Mg8Ti2 cuboctahedra, and faces with two equivalent TiMg12 cuboctahedra. All Mg–Mg bond lengths are 3.27 Å. Both Mg–Ti bond lengths are 3.33 Å. In the third Mg site, Mg is bonded in a 4-coordinate geometry to two equivalent K, six Mg, and two equivalent Ti atoms. There are one shorter (3.08 Å) and one longer (3.47 Å) Mg–Mg bond lengths. Both Mg–Ti bond lengths are 3.18 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent K, eight Mg, and two equivalent Ti atoms. Both Mg–Ti bond lengths are 3.20 Å. Ti is bonded to twelve Mg atoms to form TiMg12 cuboctahedra that share corners with four equivalent MgK2Mg8Ti2 cuboctahedra, corners with six equivalent TiMg12 cuboctahedra, edges with two equivalent MgK2Mg8Ti2 cuboctahedra, faces with two equivalent MgK2Mg8Ti2 cuboctahedra, faces with two equivalent TiMg12 cuboctahedra, and faces with six equivalent KMg12 cuboctahedra.
DOI: 10.17188/1749052
title: Materials Data on TlPt3O4 by Materials Project

description: TlTl(Pt3O4)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four thallium molecules and one Tl(Pt3O4)2 framework. In the Tl(Pt3O4)2 framework, Pt+2.33+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pt–O bond lengths are 2.05 Å. Tl1+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Tl–O bond lengths are 2.42 Å. O2- is bonded to three equivalent Pt+2.33+ and one Tl1+ atom to form a mixture of distorted edge and corner-sharing OTlPt3 tetrahedra.
DOI: 10.17188/1749053
title: Materials Data on Nb2AgS4 by Materials Project

description: Nb2AgS4 crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one Nb2AgS4 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Nb+3.50+ sites. In the first Nb+3.50+ site, Nb+3.50+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are three shorter (2.48 Å) and three longer (2.52 Å) Nb–S bond lengths. In the second Nb+3.50+ site, Nb+3.50+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are three shorter (2.48 Å) and three longer (2.51 Å) Nb–S bond lengths. Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are one shorter (2.44 Å) and three longer (2.71 Å) Ag–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three equivalent Nb+3.50+ and one Ag1+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Nb+3.50+ and three equivalent Ag1+ atoms. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Nb+3.50+ atoms. In the fourth S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Nb+3.50+ atoms.
DOI: 10.17188/1749054
title: Materials Data on LaMgAu by Materials Project

description: MgLaAu crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded in a 4-coordinate geometry to four Au atoms. There are two shorter (2.87 Å) and two longer (3.05 Å) Mg–Au bond lengths. La is bonded in a 5-coordinate geometry to five Au atoms. There are four shorter (3.21 Å) and one longer (3.23 Å) La–Au bond lengths. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to six equivalent Mg and three equivalent La atoms. In the second Au site, Au is bonded in a 9-coordinate geometry to three equivalent Mg and six equivalent La atoms.
DOI: 10.17188/1749055
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eight inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are two shorter (2.72 Å) and two longer (2.74 Å) Ce–Se bond lengths. In the second Ce4+ site, Ce4+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing CeSe4 tetrahedra. There are three shorter (2.73 Å) and one longer (2.74 Å) Ce–Se bond lengths. In the third Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are three shorter (2.73 Å) and one longer (2.74 Å) Ce–Se bond lengths. In the fourth Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are two shorter (2.72 Å) and two longer (2.74 Å) Ce–Se bond lengths. In the fifth Ce4+ site, Ce4+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing CeSe4 tetrahedra. There are two shorter (2.73 Å) and two longer (2.74 Å) Ce–Se bond lengths. In the sixth Ce4+ site, Ce4+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing CeSe4 tetrahedra. There are one shorter (2.71 Å) and three longer (2.75 Å) Ce–Se bond lengths. In the seventh Ce4+ site, Ce4+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing CeSe4 tetrahedra. There are three shorter (2.73 Å) and one longer (2.74 Å) Ce–Se bond lengths. In the eighth Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. All Ce–Se bond lengths are 2.73 Å. There are sixteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a water-like geometry to two equivalent Ce4+ atoms. In the second Se2- site, Se2- is bonded in a bent 120 degrees geometry to two Ce4+ atoms. In the third Se2- site, Se2- is bonded in a bent 120 degrees geometry to two Ce4+ atoms. In the fourth Se2- site, Se2- is bonded in an L-shaped geometry to two equivalent Ce4+ atoms. In the fifth Se2- site, Se2- is bonded in a bent 120 degrees geometry to two Ce4+ atoms. In the sixth Se2- site, Se2- is bonded in an L-shaped geometry to two equivalent Ce4+ atoms. In the seventh Se2- site, Se2- is bonded in a bent 120 degrees geometry to two Ce4+ atoms. In the eighth Se2- site, Se2- is bonded in a bent 120 degrees geometry to two Ce4+ atoms. In the ninth Se2- site, Se2- is bonded in a bent 120 degrees geometry to two Ce4+ atoms. In the tenth Se2- site, Se2- is bonded in a water-like geometry to two equivalent Ce4+ atoms. In the eleventh Se2- site, Se2- is bonded in a bent 120 degrees geometry to two Ce4+ atoms. In the twelfth Se2- site, Se2- is bonded in a bent 120 degrees geometry to two Ce4+ atoms. In the thirteenth Se2- site, Se2- is bonded in a bent 120 degrees geometry to two Ce4+ atoms. In the fourteenth Se2- site, Se2- is bonded in a bent 120 degrees geometry to two Ce4+ atoms. In the fifteenth Se2- site, Se2- is bonded in a bent 120 degrees geometry to two Ce4+ atoms. In the sixteenth Se2- site, Se2- is bonded in a bent 120 degrees geometry to two Ce4+ atoms.
DOI: 10.17188/1749056
title: Materials Data on Ca(TmS2)2 by Materials Project

description: Ca(TmS2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded to seven S2- atoms to form distorted CaS7 pentagonal bipyramids that share corners with eight TmS6 octahedra, edges with five TmS6 octahedra, edges with two equivalent CaS7 pentagonal bipyramids, and faces with two equivalent CaS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 14–67°. There are a spread of Ca–S bond distances ranging from 2.87–3.00 Å. There are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six S2- atoms to form TmS6 octahedra that share corners with three equivalent TmS6 octahedra, corners with four equivalent CaS7 pentagonal bipyramids, edges with six TmS6 octahedra, and an edgeedge with one CaS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 52–60°. There are a spread of Tm–S bond distances ranging from 2.68–2.79 Å. In the second Tm3+ site, Tm3+ is bonded to six S2- atoms to form TmS6 octahedra that share corners with three equivalent TmS6 octahedra, corners with four equivalent CaS7 pentagonal bipyramids, edges with four TmS6 octahedra, and edges with four equivalent CaS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 52–60°. There are a spread of Tm–S bond distances ranging from 2.67–2.76 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ca2+ and three Tm3+ atoms to form a mixture of distorted edge and corner-sharing SCa2Tm3 trigonal bipyramids. In the second S2- site, S2- is bonded to two equivalent Ca2+ and three Tm3+ atoms to form SCa2Tm3 square pyramids that share corners with two equivalent SCa3Tm2 square pyramids, corners with two equivalent SCa2Tm3 trigonal bipyramids, edges with five SCa2Tm3 square pyramids, and edges with three equivalent SCa2Tm3 trigonal bipyramids. In the third S2- site, S2- is bonded to three equivalent Ca2+ and two equivalent Tm3+ atoms to form a mixture of distorted edge and corner-sharing SCa3Tm2 square pyramids. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Tm3+ atoms.
DOI: 10.17188/1749057
title: Materials Data on Mn6O7F5 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: 10.17188/1749058
title: Materials Data on K(GeAs)3 by Materials Project

description: KGe3As3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six As3- atoms. There are a spread of K–As bond distances ranging from 3.34–3.74 Å. There are three inequivalent Ge+2.67+ sites. In the first Ge+2.67+ site, Ge+2.67+ is bonded to four As3- atoms to form corner-sharing GeAs4 tetrahedra. There are a spread of Ge–As bond distances ranging from 2.45–2.50 Å. In the second Ge+2.67+ site, Ge+2.67+ is bonded in a distorted trigonal non-coplanar geometry to three As3- atoms. All Ge–As bond lengths are 2.52 Å. In the third Ge+2.67+ site, Ge+2.67+ is bonded in a water-like geometry to two equivalent As3- atoms. Both Ge–As bond lengths are 2.57 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded to three equivalent K1+ and three Ge+2.67+ atoms to form distorted AsK3Ge3 octahedra that share corners with two equivalent AsK2Ge3 square pyramids, edges with four equivalent AsK3Ge3 octahedra, and edges with three equivalent AsK2Ge3 square pyramids. In the second As3- site, As3- is bonded to two equivalent K1+ and three Ge+2.67+ atoms to form distorted AsK2Ge3 square pyramids that share corners with two equivalent AsK3Ge3 octahedra, edges with three equivalent AsK3Ge3 octahedra, and edges with two equivalent AsK2Ge3 square pyramids. The corner-sharing octahedral tilt angles are 19°. In the third As3- site, As3- is bonded in a rectangular see-saw-like geometry to one K1+ and three Ge+2.67+ atoms.
DOI: 10.17188/1749060
title: Materials Data on CsPr(WO4)2 by Materials Project

description: CsPr(WO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Cs–O bond distances ranging from 3.03–3.54 Å. Pr3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.42–2.89 Å. W6+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of W–O bond distances ranging from 1.84–2.23 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, two equivalent Pr3+, and one W6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+, one Pr3+, and two equivalent W6+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Pr3+, and one W6+ atom.
DOI: 10.17188/1749061
title: Materials Data on PaSiO3 by Materials Project

description: PaSiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pa is bonded to twelve equivalent O atoms to form PaO12 cuboctahedra that share corners with twelve equivalent PaO12 cuboctahedra, faces with six equivalent PaO12 cuboctahedra, and faces with eight equivalent SiO6 octahedra. All Pa–O bond lengths are 2.70 Å. Si is bonded to six equivalent O atoms to form SiO6 octahedra that share corners with six equivalent SiO6 octahedra and faces with eight equivalent PaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Si–O bond lengths are 1.91 Å. O is bonded in a distorted linear geometry to four equivalent Pa and two equivalent Si atoms.
DOI: 10.17188/1749062
title: Materials Data on Ho2GaOs by Materials Project

description: Ho2OsGa is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ho is bonded in a body-centered cubic geometry to four equivalent Os and four equivalent Ga atoms. All Ho–Os bond lengths are 3.00 Å. All Ho–Ga bond lengths are 3.00 Å. Os is bonded in a body-centered cubic geometry to eight equivalent Ho atoms. Ga is bonded in a body-centered cubic geometry to eight equivalent Ho atoms.
DOI: 10.17188/1749064
title: Materials Data on InGa(AgS2)2 by Materials Project

description: InGa(AgS2)2 is Stannite-like structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four equivalent S2- atoms to form AgS4 tetrahedra that share corners with four equivalent AgS4 tetrahedra, corners with four equivalent InS4 tetrahedra, and corners with four equivalent GaS4 tetrahedra. All Ag–S bond lengths are 2.58 Å. In the second Ag1+ site, Ag1+ is bonded to four equivalent S2- atoms to form AgS4 tetrahedra that share corners with four equivalent AgS4 tetrahedra, corners with four equivalent InS4 tetrahedra, and corners with four equivalent GaS4 tetrahedra. All Ag–S bond lengths are 2.56 Å. In3+ is bonded to four equivalent S2- atoms to form InS4 tetrahedra that share corners with four equivalent GaS4 tetrahedra and corners with eight AgS4 tetrahedra. All In–S bond lengths are 2.51 Å. Ga3+ is bonded to four equivalent S2- atoms to form GaS4 tetrahedra that share corners with four equivalent InS4 tetrahedra and corners with eight AgS4 tetrahedra. All Ga–S bond lengths are 2.32 Å. S2- is bonded to two Ag1+, one In3+, and one Ga3+ atom to form corner-sharing SInGaAg2 tetrahedra.
DOI: 10.17188/1749065
title: Materials Data on Cs2Cr(NO3)5 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: 10.17188/1749066
title: Materials Data on Zr2ReRh by Materials Project

description: Zr2ReRh is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded in a body-centered cubic geometry to four equivalent Re and four equivalent Rh atoms. All Zr–Re bond lengths are 2.87 Å. All Zr–Rh bond lengths are 2.87 Å. Re is bonded in a body-centered cubic geometry to eight equivalent Zr atoms. Rh is bonded in a body-centered cubic geometry to eight equivalent Zr atoms.
DOI: 10.17188/1749067
title: Materials Data on Li5Ni3(SbO5)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: 10.17188/1749068
title: Materials Data on YbSm4S5 by Materials Project

description: YbSm4S5 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Yb2+ is bonded to six equivalent S2- atoms to form YbS6 octahedra that share corners with six equivalent SmS6 octahedra, edges with six equivalent YbS6 octahedra, and edges with six equivalent SmS6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Yb–S bond lengths are 2.81 Å. There are two inequivalent Sm2+ sites. In the first Sm2+ site, Sm2+ is bonded to six S2- atoms to form SmS6 octahedra that share corners with three equivalent YbS6 octahedra, corners with three equivalent SmS6 octahedra, edges with three equivalent YbS6 octahedra, and edges with nine SmS6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are three shorter (2.80 Å) and three longer (2.89 Å) Sm–S bond lengths. In the second Sm2+ site, Sm2+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing SmS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.80 Å) and three longer (2.86 Å) Sm–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Yb2+ and three equivalent Sm2+ atoms to form a mixture of edge and corner-sharing SYb3Sm3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second S2- site, S2- is bonded to six equivalent Sm2+ atoms to form a mixture of edge and corner-sharing SSm6 octahedra. The corner-sharing octahedral tilt angles are 2°. In the third S2- site, S2- is bonded to six Sm2+ atoms to form a mixture of edge and corner-sharing SSm6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°.
DOI: 10.17188/1749069
title: Materials Data on LiCo(SiO3)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: 10.17188/1749070
title: Materials Data on Dy4Ga12Pd by Materials Project

description: Dy4PdGa12 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Dy is bonded to twelve Ga atoms to form DyGa12 cuboctahedra that share corners with twelve equivalent DyGa12 cuboctahedra, edges with twelve equivalent GaDy4Ga8 cuboctahedra, faces with six equivalent DyGa12 cuboctahedra, faces with six equivalent GaDy4Ga8 cuboctahedra, and faces with two equivalent PdGa6 octahedra. There are six shorter (3.06 Å) and six longer (3.09 Å) Dy–Ga bond lengths. Pd is bonded to six equivalent Ga atoms to form PdGa6 octahedra that share corners with twenty-four equivalent GaDy4Ga8 cuboctahedra and faces with eight equivalent DyGa12 cuboctahedra. All Pd–Ga bond lengths are 2.57 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Dy and eight Ga atoms to form distorted GaDy4Ga8 cuboctahedra that share corners with four equivalent GaDy4Ga8 cuboctahedra, corners with four equivalent PdGa6 octahedra, edges with eight equivalent DyGa12 cuboctahedra, edges with eight equivalent GaDy4Ga8 cuboctahedra, faces with four equivalent DyGa12 cuboctahedra, and faces with six equivalent GaDy4Ga8 cuboctahedra. The corner-sharing octahedral tilt angles are 51°. There are four shorter (2.79 Å) and four longer (3.06 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 1-coordinate geometry to four equivalent Dy, one Pd, and four equivalent Ga atoms.
DOI: 10.17188/1749071
title: Materials Data on MgTiH4 by Materials Project

description: MgTiH4 is Fluorite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mg2+ is bonded in a body-centered cubic geometry to eight equivalent H1- atoms. All Mg–H bond lengths are 2.01 Å. Ti2+ is bonded in a body-centered cubic geometry to eight equivalent H1- atoms. All Ti–H bond lengths are 1.92 Å. H1- is bonded to two equivalent Mg2+ and two equivalent Ti2+ atoms to form a mixture of corner and edge-sharing HMg2Ti2 tetrahedra.
DOI: 10.17188/1749072
title: Materials Data on SmMg2Ti3S8 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: 10.17188/1749073
title: Materials Data on Fe2TeSe by Materials Project

description: Fe2TeSe crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one Fe2TeSe sheet oriented in the (0, 0, 1) direction. Fe2+ is bonded to two equivalent Te2- and two equivalent Se2- atoms to form a mixture of edge and corner-sharing FeTe2Se2 tetrahedra. Both Fe–Te bond lengths are 2.48 Å. Both Fe–Se bond lengths are 2.30 Å. Te2- is bonded in a 4-coordinate geometry to four equivalent Fe2+ atoms. Se2- is bonded in a 4-coordinate geometry to four equivalent Fe2+ atoms.