cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1749448
title: Materials Data on Dy(GaCo)6 by Materials Project

description: Dy(CoGa)6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Dy is bonded in a 8-coordinate geometry to twelve Co and eight Ga atoms. There are four shorter (3.19 Å) and eight longer (3.23 Å) Dy–Co bond lengths. There are a spread of Dy–Ga bond distances ranging from 2.79–2.99 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to two equivalent Dy, four equivalent Co, and six Ga atoms to form a mixture of distorted face, edge, and corner-sharing CoDy2Ga6Co4 cuboctahedra. All Co–Co bond lengths are 2.50 Å. There are a spread of Co–Ga bond distances ranging from 2.52–2.66 Å. In the second Co site, Co is bonded to two equivalent Dy, four Co, and six Ga atoms to form a mixture of distorted face, edge, and corner-sharing CoDy2Ga6Co4 cuboctahedra. Both Co–Co bond lengths are 2.52 Å. There are a spread of Co–Ga bond distances ranging from 2.46–2.60 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to one Dy, six Co, and three Ga atoms. There are one shorter (2.67 Å) and two longer (2.87 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 8-coordinate geometry to one Dy, six Co, and one Ga atom. The Ga–Ga bond length is 2.61 Å. In the third Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Dy, six Co, and two equivalent Ga atoms.
DOI: 10.17188/1749449
title: Materials Data on Al2CoRu by Materials Project

description: RuCoAl2 is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ru is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Ru–Al bond lengths are 2.58 Å. Co is bonded in a distorted body-centered cubic geometry to eight equivalent Al atoms. All Co–Al bond lengths are 2.52 Å. Al is bonded in a body-centered cubic geometry to four equivalent Ru and four equivalent Co atoms.
DOI: 10.17188/1749450
title: Materials Data on Zn3(GaS3)2 by Materials Project

description: Zn3(GaS3)2 crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one Zn3(GaS3)2 sheet oriented in the (0, 0, 1) direction. there are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with three equivalent GaS6 octahedra, corners with three equivalent GaS4 tetrahedra, and corners with six equivalent ZnS4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are one shorter (2.26 Å) and three longer (2.36 Å) Zn–S bond lengths. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with three equivalent GaS6 octahedra and corners with nine ZnS4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are three shorter (2.30 Å) and one longer (2.49 Å) Zn–S bond lengths. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are three shorter (2.31 Å) and one longer (2.48 Å) Zn–S bond lengths. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three equivalent ZnS4 tetrahedra and corners with six equivalent GaS4 tetrahedra. There are one shorter (2.33 Å) and three longer (2.34 Å) Ga–S bond lengths. In the second Ga3+ site, Ga3+ is bonded to six S2- atoms to form GaS6 octahedra that share corners with six ZnS4 tetrahedra and edges with six equivalent GaS6 octahedra. There are three shorter (2.49 Å) and three longer (2.57 Å) Ga–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Ga3+ atoms. In the second S2- site, S2- is bonded to three equivalent Zn2+ and one Ga3+ atom to form SZn3Ga tetrahedra that share corners with six equivalent SZn3Ga tetrahedra and corners with three equivalent SZnGa3 trigonal pyramids. In the third S2- site, S2- is bonded to one Zn2+ and three equivalent Ga3+ atoms to form a mixture of distorted corner and edge-sharing SZnGa3 trigonal pyramids. In the fourth S2- site, S2- is bonded to one Zn2+ and three equivalent Ga3+ atoms to form a mixture of distorted corner and edge-sharing SZnGa3 tetrahedra. In the fifth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the sixth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Zn2+ atoms.
DOI: 10.17188/1749451
title: Materials Data on NaPr9(Ge3O13)2 by Materials Project

description: NaPr9(Ge3O13)2 crystallizes in the trigonal P3 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.49 Å) and three longer (2.66 Å) Na–O bond lengths. There are five inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.45–2.85 Å. In the second Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.44–2.86 Å. In the third Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.45–2.93 Å. In the fourth Pr3+ site, Pr3+ is bonded to seven O2- atoms to form distorted PrO7 pentagonal bipyramids that share corners with two equivalent PrO7 pentagonal bipyramids, corners with four GeO4 tetrahedra, and an edgeedge with one GeO4 tetrahedra. There are a spread of Pr–O bond distances ranging from 2.34–2.71 Å. In the fifth Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pr–O bond distances ranging from 2.32–2.85 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent PrO7 pentagonal bipyramids and an edgeedge with one PrO7 pentagonal bipyramid. There are a spread of Ge–O bond distances ranging from 1.74–1.79 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent PrO7 pentagonal bipyramids. There are a spread of Ge–O bond distances ranging from 1.76–1.78 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Pr3+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Pr3+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Pr3+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+ and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Pr3+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Pr3+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+ and one Ge4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+ and one Ge4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Pr3+ and one Ge4+ atom.
DOI: 10.17188/1749452
title: Materials Data on Rb2ScTlF6 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: 10.17188/1749453
title: Materials Data on LaCo3Ni2 by Materials Project

description: LaCo3Ni2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. La is bonded in a distorted hexagonal planar geometry to twelve equivalent Co and six equivalent Ni atoms. All La–Co bond lengths are 3.21 Å. All La–Ni bond lengths are 2.86 Å. Co is bonded to four equivalent La, four equivalent Co, and four equivalent Ni atoms to form a mixture of edge, corner, and face-sharing CoLa4Co4Ni4 cuboctahedra. All Co–Co bond lengths are 2.48 Å. All Co–Ni bond lengths are 2.49 Å. Ni is bonded in a 12-coordinate geometry to three equivalent La and six equivalent Co atoms.
DOI: 10.17188/1749454
title: Materials Data on CeGaNi4 by Materials Project

description: CeNi4Ga crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ce is bonded in a 6-coordinate geometry to fifteen Ni and three equivalent Ga atoms. There are three shorter (2.94 Å) and twelve longer (3.20 Å) Ce–Ni bond lengths. All Ce–Ga bond lengths are 2.94 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent Ce, six equivalent Ni, and three equivalent Ga atoms to form distorted NiCe3Ga3Ni6 cuboctahedra that share corners with nine equivalent GaCe3Ni9 cuboctahedra, corners with twelve equivalent NiCe4Ga2Ni6 cuboctahedra, edges with six equivalent NiCe3Ga3Ni6 cuboctahedra, faces with three equivalent GaCe3Ni9 cuboctahedra, and faces with twenty NiCe3Ga3Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.42 Å. All Ni–Ga bond lengths are 2.94 Å. In the second Ni site, Ni is bonded to four equivalent Ce, six Ni, and two equivalent Ga atoms to form distorted NiCe4Ga2Ni6 cuboctahedra that share corners with four equivalent GaCe3Ni9 cuboctahedra, corners with twenty NiCe3Ga3Ni6 cuboctahedra, edges with ten equivalent NiCe4Ga2Ni6 cuboctahedra, faces with six equivalent GaCe3Ni9 cuboctahedra, and faces with sixteen NiCe3Ga3Ni6 cuboctahedra. There are two shorter (2.50 Å) and two longer (2.59 Å) Ni–Ni bond lengths. Both Ni–Ga bond lengths are 2.45 Å. Ga is bonded to three equivalent Ce and nine Ni atoms to form distorted GaCe3Ni9 cuboctahedra that share corners with twenty-one NiCe3Ga3Ni6 cuboctahedra, edges with six equivalent GaCe3Ni9 cuboctahedra, faces with two equivalent GaCe3Ni9 cuboctahedra, and faces with twenty-one NiCe3Ga3Ni6 cuboctahedra.
DOI: 10.17188/1749455
title: Materials Data on TiZn(BiO3)2 by Materials Project

description: TiZn(BiO3)2 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent ZnO6 octahedra, corners with four equivalent TiO6 octahedra, and faces with eight equivalent BiO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.95 Å) and four longer (1.96 Å) Ti–O bond length. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent ZnO6 octahedra, and faces with eight equivalent BiO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.96 Å) and two longer (2.08 Å) Zn–O bond lengths. Bi3+ is bonded to twelve O2- atoms to form distorted BiO12 cuboctahedra that share corners with twelve equivalent BiO12 cuboctahedra, faces with six equivalent BiO12 cuboctahedra, faces with four equivalent TiO6 octahedra, and faces with four equivalent ZnO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.65–2.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Zn2+ and four equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Ti4+ and four equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one Ti4+, one Zn2+, and four equivalent Bi3+ atoms.
DOI: 10.17188/1749456
title: Materials Data on NaVP2O7 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: 10.17188/1749457
title: Materials Data on MnV3O8 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: 10.17188/1749458
title: Materials Data on MgCoSiO5 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: 10.17188/1749460
title: Materials Data on CeRh2O5 by Materials Project

description: CeRh2O5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ce3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ce–O bond distances ranging from 2.22–2.47 Å. Rh+3.50+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Rh–O bond distances ranging from 2.03–2.11 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ce3+ and three equivalent Rh+3.50+ atoms to form a mixture of distorted corner and edge-sharing OCeRh3 trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ce3+ and two equivalent Rh+3.50+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Ce3+ and two equivalent Rh+3.50+ atoms.
DOI: 10.17188/1749461
title: Materials Data on PdPb2Se2(ClO3)2 by Materials Project

description: PdPb2Se2(O3Cl)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pd4+ is bonded in a square co-planar geometry to two equivalent O2- and two equivalent Cl1- atoms. Both Pd–O bond lengths are 2.03 Å. Both Pd–Cl bond lengths are 2.32 Å. Pb3+ is bonded in a 5-coordinate geometry to five O2- and three equivalent Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.43–2.70 Å. There are a spread of Pb–Cl bond distances ranging from 3.25–3.41 Å. Se2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.77 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pb3+ and one Se2+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Pd4+, one Pb3+, and one Se2+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Pb3+ and one Se2+ atom. Cl1- is bonded in a distorted single-bond geometry to one Pd4+ and three equivalent Pb3+ atoms.
DOI: 10.17188/1749463
title: Materials Data on Nd6Mg23C by Materials Project

description: Mg23Nd6C crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to ten Mg and three equivalent Nd atoms. There are a spread of Mg–Mg bond distances ranging from 2.99–3.45 Å. All Mg–Nd bond lengths are 3.73 Å. In the second Mg site, Mg is bonded to eight Mg and four equivalent Nd atoms to form MgNd4Mg8 cuboctahedra that share corners with twelve MgNd4Mg8 cuboctahedra, edges with two equivalent CNd6 octahedra, and faces with sixteen MgNd4Mg8 cuboctahedra. All Mg–Mg bond lengths are 2.93 Å. All Mg–Nd bond lengths are 3.72 Å. In the third Mg site, Mg is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. In the fourth Mg site, Mg is bonded to nine Mg and three equivalent Nd atoms to form MgNd3Mg9 cuboctahedra that share corners with twelve MgNd4Mg8 cuboctahedra, faces with twelve MgNd4Mg8 cuboctahedra, and a faceface with one CNd6 octahedra. All Mg–Mg bond lengths are 3.20 Å. All Mg–Nd bond lengths are 3.48 Å. Nd is bonded in a single-bond geometry to twelve Mg and one C atom. The Nd–C bond length is 2.64 Å. C is bonded to six equivalent Nd atoms to form CNd6 octahedra that share edges with twelve equivalent MgNd4Mg8 cuboctahedra and faces with eight equivalent MgNd3Mg9 cuboctahedra.
DOI: 10.17188/1749464
title: Materials Data on La(Sn2Rh)2 by Materials Project

description: La(RhSn2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. La is bonded in a 6-coordinate geometry to seven Sn atoms. There are a spread of La–Sn bond distances ranging from 3.22–3.38 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Rh–Sn bond distances ranging from 2.72–2.92 Å. In the second Rh site, Rh is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Rh–Sn bond distances ranging from 2.73–2.84 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 6-coordinate geometry to two equivalent La and four Rh atoms. In the second Sn site, Sn is bonded in a 5-coordinate geometry to two equivalent La and three equivalent Rh atoms. In the third Sn site, Sn is bonded in a 3-coordinate geometry to three equivalent La and three equivalent Rh atoms. In the fourth Sn site, Sn is bonded to four Rh atoms to form a mixture of distorted edge and corner-sharing SnRh4 tetrahedra.
DOI: 10.17188/1749465
title: Materials Data on Li5Ga4 by Materials Project

description: Li5Ga4 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Li sites. In the first Li site, Li is bonded to four equivalent Ga atoms to form a mixture of distorted edge and corner-sharing LiGa4 tetrahedra. There are three shorter (2.69 Å) and one longer (2.79 Å) Li–Ga bond lengths. In the second Li site, Li is bonded to four Ga atoms to form distorted corner-sharing LiGa4 tetrahedra. There are three shorter (2.70 Å) and one longer (2.77 Å) Li–Ga bond lengths. In the third Li site, Li is bonded in a distorted linear geometry to two equivalent Ga atoms. Both Li–Ga bond lengths are 2.78 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 5-coordinate geometry to five Li atoms. In the second Ga site, Ga is bonded to four Li atoms to form distorted corner-sharing GaLi4 tetrahedra.
DOI: 10.17188/1749466
title: Materials Data on MgPt2 by Materials Project

description: MgPt2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded to nine Pt atoms to form distorted MgPt9 cuboctahedra that share corners with fifteen equivalent MgPt9 cuboctahedra, corners with twenty-four PtMg6Pt6 cuboctahedra, edges with three equivalent PtMg6Pt6 cuboctahedra, and faces with five equivalent MgPt9 cuboctahedra. There are six shorter (2.80 Å) and three longer (2.84 Å) Mg–Pt bond lengths. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded to six equivalent Mg and six equivalent Pt atoms to form distorted PtMg6Pt6 cuboctahedra that share corners with twelve equivalent MgPt9 cuboctahedra, corners with twelve equivalent PtMg4Pt2 cuboctahedra, edges with six equivalent MgPt9 cuboctahedra, edges with eighteen PtMg6Pt6 cuboctahedra, and faces with two equivalent PtMg6Pt6 cuboctahedra. All Pt–Pt bond lengths are 2.80 Å. In the second Pt site, Pt is bonded to four equivalent Mg and two equivalent Pt atoms to form distorted PtMg4Pt2 cuboctahedra that share corners with twelve equivalent MgPt9 cuboctahedra, corners with sixteen PtMg6Pt6 cuboctahedra, edges with ten PtMg6Pt6 cuboctahedra, and faces with two equivalent PtMg4Pt2 cuboctahedra.
DOI: 10.17188/1749467
title: Materials Data on Na5Mn2As(CO4)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: 10.17188/1749468
title: Materials Data on FeCu3 by Materials Project

description: FeCu3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Fe is bonded to twelve equivalent Cu atoms to form FeCu12 cuboctahedra that share corners with six equivalent FeCu12 cuboctahedra, corners with twelve equivalent CuFe4Cu8 cuboctahedra, edges with eighteen equivalent CuFe4Cu8 cuboctahedra, faces with eight equivalent FeCu12 cuboctahedra, and faces with twelve equivalent CuFe4Cu8 cuboctahedra. There are six shorter (2.56 Å) and six longer (2.58 Å) Fe–Cu bond lengths. Cu is bonded to four equivalent Fe and eight equivalent Cu atoms to form CuFe4Cu8 cuboctahedra that share corners with four equivalent FeCu12 cuboctahedra, corners with fourteen equivalent CuFe4Cu8 cuboctahedra, edges with six equivalent FeCu12 cuboctahedra, edges with twelve equivalent CuFe4Cu8 cuboctahedra, faces with four equivalent FeCu12 cuboctahedra, and faces with sixteen equivalent CuFe4Cu8 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.56–2.59 Å.