cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1748024
title: Materials Data on U8NiS17 by Materials Project

description: U8NiS17 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of U–S bond distances ranging from 2.70–2.88 Å. In the second U4+ site, U4+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of U–S bond distances ranging from 2.71–2.79 Å. In the third U4+ site, U4+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of U–S bond distances ranging from 2.66–2.94 Å. Ni2+ is bonded in an octahedral geometry to six S2- atoms. There are two shorter (2.26 Å) and four longer (2.42 Å) Ni–S bond lengths. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to four U4+ atoms to form distorted SU4 trigonal pyramids that share corners with two equivalent SU6 octahedra, corners with six equivalent SU3Ni tetrahedra, edges with two equivalent SU3Ni tetrahedra, and an edgeedge with one SU4 trigonal pyramid. The corner-sharing octahedral tilt angles are 38°. In the second S2- site, S2- is bonded to six U4+ atoms to form SU6 octahedra that share corners with four equivalent SU3Ni tetrahedra and corners with four equivalent SU4 trigonal pyramids. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to four U4+ atoms. In the fourth S2- site, S2- is bonded to three U4+ and one Ni2+ atom to form distorted SU3Ni tetrahedra that share a cornercorner with one SU6 octahedra, corners with five equivalent SU3Ni tetrahedra, corners with three equivalent SU4 trigonal pyramids, edges with two equivalent SU3Ni tetrahedra, and an edgeedge with one SU4 trigonal pyramid. The corner-sharing octahedral tilt angles are 53°. In the fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four U4+ atoms. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three U4+ and one Ni2+ atom. In the seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four U4+ atoms.
DOI: 10.17188/1748025
title: Materials Data on MnVP2(HO5)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: 10.17188/1748026
title: Materials Data on YMg by Materials Project

description: MgY is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to six Mg and six Y atoms. There are a spread of Mg–Mg bond distances ranging from 3.20–3.49 Å. There are a spread of Mg–Y bond distances ranging from 3.29–3.62 Å. In the second Mg site, Mg is bonded in a 11-coordinate geometry to two equivalent Mg and seven Y atoms. There are a spread of Mg–Y bond distances ranging from 3.27–3.43 Å. In the third Mg site, Mg is bonded in a 9-coordinate geometry to two equivalent Mg and seven Y atoms. There are a spread of Mg–Y bond distances ranging from 3.33–3.50 Å. There are three inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to seven Mg and five Y atoms. There are a spread of Y–Y bond distances ranging from 3.49–3.63 Å. In the second Y site, Y is bonded in a 12-coordinate geometry to six Mg and six Y atoms. There are two shorter (3.49 Å) and two longer (3.51 Å) Y–Y bond lengths. In the third Y site, Y is bonded to seven Mg and five Y atoms to form a mixture of distorted corner and face-sharing YY5Mg7 cuboctahedra. Both Y–Y bond lengths are 3.49 Å.
DOI: 10.17188/1748027
title: Materials Data on Fe4OF7 by Materials Project

description: Fe4OF7 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Fe+2.25+ sites. In the first Fe+2.25+ site, Fe+2.25+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with eight FeOF5 octahedra and edges with two FeF6 octahedra. The corner-sharing octahedra tilt angles range from 41–55°. The Fe–O bond length is 2.04 Å. There are a spread of Fe–F bond distances ranging from 2.06–2.18 Å. In the second Fe+2.25+ site, Fe+2.25+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 44–59°. There are a spread of Fe–F bond distances ranging from 2.04–2.15 Å. In the third Fe+2.25+ site, Fe+2.25+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 41–56°. The Fe–O bond length is 1.90 Å. There are a spread of Fe–F bond distances ranging from 2.02–2.06 Å. In the fourth Fe+2.25+ site, Fe+2.25+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with eight FeOF5 octahedra and edges with two FeF6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. The Fe–O bond length is 1.97 Å. There are a spread of Fe–F bond distances ranging from 2.08–2.20 Å. O2- is bonded in a distorted trigonal planar geometry to three Fe+2.25+ atoms. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.25+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.25+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.25+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.25+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.25+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.25+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.25+ atoms.
DOI: 10.17188/1748029
title: Materials Data on Sr3Co2(ClO2)2 by Materials Project

description: Sr3Co2(O2Cl)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Sr–O bond lengths are 2.68 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to four equivalent O2- and five equivalent Cl1- atoms. All Sr–O bond lengths are 2.60 Å. There are four shorter (3.10 Å) and one longer (3.42 Å) Sr–Cl bond lengths. Co2+ is bonded to four equivalent O2- and one Cl1- atom to form corner-sharing CoClO4 square pyramids. All Co–O bond lengths are 2.04 Å. The Co–Cl bond length is 2.65 Å. O2- is bonded to four Sr2+ and two equivalent Co2+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. Cl1- is bonded in a 6-coordinate geometry to five equivalent Sr2+ and one Co2+ atom.
DOI: 10.17188/1748030
title: Materials Data on LuAlCu by Materials Project

description: LuCuAl crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Lu is bonded in a 12-coordinate geometry to four equivalent Lu, six equivalent Cu, and six equivalent Al atoms. There are two shorter (3.24 Å) and two longer (3.26 Å) Lu–Lu bond lengths. There are two shorter (3.08 Å) and four longer (3.13 Å) Lu–Cu bond lengths. There are two shorter (3.08 Å) and four longer (3.12 Å) Lu–Al bond lengths. Cu is bonded to six equivalent Lu, two equivalent Cu, and four equivalent Al atoms to form CuLu6Al4Cu2 cuboctahedra that share corners with eight equivalent AlLu6Al2Cu4 cuboctahedra, corners with ten equivalent CuLu6Al4Cu2 cuboctahedra, edges with six equivalent CuLu6Al4Cu2 cuboctahedra, faces with six equivalent CuLu6Al4Cu2 cuboctahedra, and faces with twelve equivalent AlLu6Al2Cu4 cuboctahedra. Both Cu–Cu bond lengths are 2.66 Å. All Cu–Al bond lengths are 2.65 Å. Al is bonded to six equivalent Lu, four equivalent Cu, and two equivalent Al atoms to form AlLu6Al2Cu4 cuboctahedra that share corners with eight equivalent CuLu6Al4Cu2 cuboctahedra, corners with ten equivalent AlLu6Al2Cu4 cuboctahedra, edges with six equivalent AlLu6Al2Cu4 cuboctahedra, faces with six equivalent AlLu6Al2Cu4 cuboctahedra, and faces with twelve equivalent CuLu6Al4Cu2 cuboctahedra. Both Al–Al bond lengths are 2.68 Å.
DOI: 10.17188/1748032
title: Materials Data on NaVZnP2O9 by Materials Project

description: NaVZnP2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.19–2.72 Å. V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.62–2.16 Å. Zn2+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.93–2.51 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 33–48°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one V5+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one V5+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Zn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+, one Zn2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one V5+, one Zn2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom.
DOI: 10.17188/1748033
title: Materials Data on K2LiNdCl6 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: 10.17188/1748034
title: Materials Data on Pb by Materials Project

description: Pb crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Pb is bonded in a 10-coordinate geometry to ten equivalent Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.26–3.64 Å.
DOI: 10.17188/1748035
title: Materials Data on YbHoCd2 by Materials Project

description: YbHoCd2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Yb is bonded in a body-centered cubic geometry to eight equivalent Cd atoms. All Yb–Cd bond lengths are 3.25 Å. Ho is bonded in a body-centered cubic geometry to eight equivalent Cd atoms. All Ho–Cd bond lengths are 3.25 Å. Cd is bonded in a body-centered cubic geometry to four equivalent Yb and four equivalent Ho atoms.
DOI: 10.17188/1748036
title: Materials Data on Pt(C4N3)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: 10.17188/1748037
title: Materials Data on Li4Fe2Co3Sn3O16 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: 10.17188/1748038
title: Materials Data on KLa(WO4)2 by Materials Project

description: KLa(WO4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.63–3.05 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.46–2.65 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form distorted edge-sharing WO6 octahedra. There are a spread of W–O bond distances ranging from 1.83–2.15 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form distorted edge-sharing WO6 octahedra. There are a spread of W–O bond distances ranging from 1.82–2.19 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, one La3+, and two W6+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one La3+, and one W6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one La3+, and one W6+ atom. In the fourth O2- site, O2- is bonded to one K1+ and three W6+ atoms to form distorted edge-sharing OKW3 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, two equivalent La3+, and one W6+ atom.
DOI: 10.17188/1748039
title: Materials Data on AlPt3 by Materials Project

description: Pt3Al crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three inequivalent Pt sites. In the first Pt site, Pt is bonded in a 4-coordinate geometry to four equivalent Pt and four equivalent Al atoms. All Pt–Pt bond lengths are 2.74 Å. There are two shorter (2.62 Å) and two longer (2.83 Å) Pt–Al bond lengths. In the second Pt site, Pt is bonded in a 10-coordinate geometry to ten Pt and four equivalent Al atoms. There are a spread of Pt–Pt bond distances ranging from 2.74–2.89 Å. All Pt–Al bond lengths are 3.29 Å. In the third Pt site, Pt is bonded in a 8-coordinate geometry to four equivalent Pt and four equivalent Al atoms. There are two shorter (2.54 Å) and two longer (2.97 Å) Pt–Al bond lengths. Al is bonded in a 8-coordinate geometry to twelve Pt atoms.
DOI: 10.17188/1748041
title: Materials Data on Rb3AuF6 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: 10.17188/1748042
title: Materials Data on BiMoO3 by Materials Project

description: MoBiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mo3+ is bonded to six equivalent O2- atoms to form MoO6 octahedra that share corners with six equivalent MoO6 octahedra and faces with eight equivalent BiO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mo–O bond lengths are 2.06 Å. Bi3+ is bonded to twelve equivalent O2- atoms to form BiO12 cuboctahedra that share corners with twelve equivalent BiO12 cuboctahedra, faces with six equivalent BiO12 cuboctahedra, and faces with eight equivalent MoO6 octahedra. All Bi–O bond lengths are 2.91 Å. O2- is bonded in a distorted linear geometry to two equivalent Mo3+ and four equivalent Bi3+ atoms.
DOI: 10.17188/1748043
title: Materials Data on Zn3Si4(BiO7)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: 10.17188/1748044
title: Materials Data on MnVOs2 by Materials Project

description: VMnOs2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two VMnOs2 ribbons oriented in the (1, 0, 0) direction. V2+ is bonded in a linear geometry to two equivalent Os2- atoms. Both V–Os bond lengths are 2.13 Å. Mn2+ is bonded in a linear geometry to two equivalent Os2- atoms. Both Mn–Os bond lengths are 2.52 Å. Os2- is bonded in a linear geometry to one V2+ and one Mn2+ atom.
DOI: 10.17188/1748045
title: Materials Data on BaCu6Te6Se by Materials Project

description: BaCu6Te6Se crystallizes in the monoclinic P2 space group. The structure is three-dimensional. Ba2+ is bonded to twelve Te1- atoms to form BaTe12 cuboctahedra that share corners with eighteen CuTe3Se tetrahedra, edges with six equivalent BaTe12 cuboctahedra, and faces with six CuTe3Se tetrahedra. There are a spread of Ba–Te bond distances ranging from 3.76–3.83 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to three Te1- and one Se2- atom to form CuTe3Se tetrahedra that share corners with three equivalent BaTe12 cuboctahedra, corners with eight CuTe3Se tetrahedra, an edgeedge with one CuTe3Se tetrahedra, and a faceface with one BaTe12 cuboctahedra. There are a spread of Cu–Te bond distances ranging from 2.58–2.65 Å. The Cu–Se bond length is 2.42 Å. In the second Cu1+ site, Cu1+ is bonded to three Te1- and one Se2- atom to form CuTe3Se tetrahedra that share corners with three equivalent BaTe12 cuboctahedra, corners with eight CuTe3Se tetrahedra, edges with two equivalent CuTe3Se tetrahedra, and a faceface with one BaTe12 cuboctahedra. There are a spread of Cu–Te bond distances ranging from 2.59–2.68 Å. The Cu–Se bond length is 2.40 Å. In the third Cu1+ site, Cu1+ is bonded to three Te1- and one Se2- atom to form CuTe3Se tetrahedra that share corners with three equivalent BaTe12 cuboctahedra, corners with six CuTe3Se tetrahedra, edges with three CuTe3Se tetrahedra, and a faceface with one BaTe12 cuboctahedra. There are a spread of Cu–Te bond distances ranging from 2.59–2.65 Å. The Cu–Se bond length is 2.52 Å. There are four inequivalent Te1- sites. In the first Te1- site, Te1- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+, two equivalent Cu1+, and one Te1- atom. The Te–Te bond length is 2.82 Å. In the second Te1- site, Te1- is bonded in a 7-coordinate geometry to two equivalent Ba2+, four Cu1+, and one Te1- atom. In the third Te1- site, Te1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and three Cu1+ atoms. In the fourth Te1- site, Te1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and three Cu1+ atoms. Se2- is bonded in a 6-coordinate geometry to six Cu1+ atoms.
DOI: 10.17188/1748046
title: Materials Data on MgGa by Materials Project

description: MgGa crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mg is bonded to six equivalent Ga atoms to form a mixture of distorted edge and corner-sharing MgGa6 cuboctahedra. All Mg–Ga bond lengths are 2.97 Å. Ga is bonded in a 6-coordinate geometry to six equivalent Mg atoms.
DOI: 10.17188/1748047
title: Materials Data on VB4Os by Materials Project

description: VOsB4 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. V2+ is bonded in a 8-coordinate geometry to eight B atoms. There are two shorter (2.17 Å) and six longer (2.25 Å) V–B bond lengths. Os2- is bonded in a 8-coordinate geometry to eight B atoms. There are two shorter (2.21 Å) and six longer (2.28 Å) Os–B bond lengths. There are two inequivalent B sites. In the first B site, B is bonded in a 7-coordinate geometry to one V2+, three equivalent Os2-, and three equivalent B atoms. All B–B bond lengths are 1.78 Å. In the second B site, B is bonded in a 7-coordinate geometry to three equivalent V2+, one Os2-, and three equivalent B atoms.
DOI: 10.17188/1748048
title: Materials Data on LaMgFeWO6 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: 10.17188/1748049
title: Materials Data on Na4Ti4Si3O22 by Materials Project

description: Na4Ti4Si3O16(O2)3 crystallizes in the trigonal R3m space group. The structure is three-dimensional and consists of three hexaoxane molecules and one Na4Ti4Si3O16 framework. In the Na4Ti4Si3O16 framework, there are two inequivalent Na sites. In the first Na site, Na is bonded to four O atoms to form distorted NaO4 trigonal pyramids that share corners with six equivalent TiO6 octahedra and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–62°. There are one shorter (2.21 Å) and three longer (2.90 Å) Na–O bond lengths. In the second Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (2.38 Å) and two longer (2.68 Å) Na–O bond lengths. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with three equivalent SiO4 tetrahedra and edges with three equivalent TiO6 octahedra. There is three shorter (1.94 Å) and three longer (1.96 Å) Ti–O bond length. In the second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with three equivalent SiO4 tetrahedra, corners with two equivalent NaO4 trigonal pyramids, and edges with three TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.07 Å. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four TiO6 octahedra and a cornercorner with one NaO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. There are five inequivalent O sites. In the first O site, O is bonded in a tetrahedral geometry to one Na and three equivalent Ti atoms. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to three Ti atoms. In the third O site, O is bonded in a 4-coordinate geometry to two equivalent Na, one Ti, and one Si atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Na, one Ti, and one Si atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one Na, one Ti, and one Si atom.