cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1713850
title: Materials Data on La3Eu by Materials Project

description: EuLa3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Eu is bonded to twelve La atoms to form EuLa12 cuboctahedra that share corners with four equivalent EuLa12 cuboctahedra, corners with eight equivalent LaLa8Eu4 cuboctahedra, edges with eight equivalent EuLa12 cuboctahedra, edges with sixteen equivalent LaLa8Eu4 cuboctahedra, faces with four equivalent EuLa12 cuboctahedra, and faces with fourteen LaLa8Eu4 cuboctahedra. There are four shorter (3.76 Å) and eight longer (3.78 Å) Eu–La bond lengths. There are two inequivalent La sites. In the first La site, La is bonded to four equivalent Eu and eight La atoms to form LaLa8Eu4 cuboctahedra that share corners with twelve equivalent LaLa8Eu4 cuboctahedra, edges with eight equivalent EuLa12 cuboctahedra, edges with sixteen LaLa8Eu4 cuboctahedra, faces with four equivalent EuLa12 cuboctahedra, and faces with fourteen LaLa8Eu4 cuboctahedra. There are four shorter (3.76 Å) and four longer (3.78 Å) La–La bond lengths. In the second La site, La is bonded to four equivalent Eu and eight equivalent La atoms to form LaLa8Eu4 cuboctahedra that share corners with four equivalent LaLa8Eu4 cuboctahedra, corners with eight equivalent EuLa12 cuboctahedra, edges with twenty-four LaLa8Eu4 cuboctahedra, faces with six equivalent EuLa12 cuboctahedra, and faces with twelve LaLa8Eu4 cuboctahedra.
DOI: 10.17188/1713851
title: Materials Data on BaSrZn2 by Materials Project

description: BaSrZn2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two BaSrZn2 ribbons oriented in the (0, 1, 0) direction. Ba is bonded in a linear geometry to two equivalent Zn atoms. Both Ba–Zn bond lengths are 3.29 Å. Sr is bonded in a linear geometry to two equivalent Zn atoms. Both Sr–Zn bond lengths are 3.38 Å. Zn is bonded in a linear geometry to one Ba and one Sr atom.
DOI: 10.17188/1713852
title: Materials Data on Li3V3O8 by Materials Project

description: Li3V3O8 is Spinel-like structured and crystallizes in the orthorhombic Imm2 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 three equivalent LiO4 tetrahedra, corners with three equivalent VO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent VO6 octahedra. There are a spread of Li–O bond distances ranging from 2.06–2.18 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with six equivalent LiO6 octahedra and corners with six equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 49–64°. All Li–O bond lengths are 1.96 Å. There are two inequivalent V+4.33+ sites. In the first V+4.33+ site, V+4.33+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with six equivalent LiO6 octahedra and corners with six equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There is two shorter (1.73 Å) and two longer (1.83 Å) V–O bond length. In the second V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent VO4 tetrahedra, edges with two equivalent VO6 octahedra, and edges with four equivalent LiO6 octahedra. There are a spread of V–O bond distances ranging from 1.71–2.28 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+ and two V+4.33+ atoms. In the second O2- site, O2- is bonded to one Li1+ and three V+4.33+ atoms to form a mixture of distorted corner and edge-sharing OLiV3 trigonal pyramids. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Li1+ and one V+4.33+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two equivalent V+4.33+ atoms.
DOI: 10.17188/1713853
title: Materials Data on Na2LiBiI6 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: 10.17188/1713854
title: Materials Data on Yb(BC)2 by Materials Project

description: Yb(BC)2 crystallizes in the tetragonal P4_2/mmc space group. The structure is three-dimensional. Yb2+ is bonded in a 8-coordinate geometry to eight equivalent C4- atoms. All Yb–C bond lengths are 2.74 Å. B3+ is bonded in an L-shaped geometry to two equivalent C4- atoms. Both B–C bond lengths are 1.60 Å. C4- is bonded in a 2-coordinate geometry to four equivalent Yb2+, two equivalent B3+, and one C4- atom. The C–C bond length is 1.39 Å.
DOI: 10.17188/1713855
title: Materials Data on NbV3Cu2(PO4)6 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: 10.17188/1713856
title: Materials Data on LiMn2(BO3)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: 10.17188/1713857
title: Materials Data on NiH32C8S4(NO5)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: 10.17188/1713858
title: Materials Data on PmNdZn2 by Materials Project

description: PmNdZn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pm is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Pm–Zn bond lengths are 3.18 Å. Nd is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Nd–Zn bond lengths are 3.18 Å. Zn is bonded in a body-centered cubic geometry to four equivalent Pm and four equivalent Nd atoms.
DOI: 10.17188/1713859
title: Materials Data on In2CuTe3Cl by Materials Project

description: CuIn2Te3Cl crystallizes in the triclinic P1 space group. The structure is three-dimensional. Cu1+ is bonded to three Te2- and one Cl1- atom to form CuTe3Cl tetrahedra that share corners with eight InTe3Cl tetrahedra. There are one shorter (2.55 Å) and two longer (2.56 Å) Cu–Te bond lengths. The Cu–Cl bond length is 2.96 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to three Te2- and one Cl1- atom to form InTe3Cl tetrahedra that share corners with four equivalent CuTe3Cl tetrahedra and corners with four equivalent InTe3Cl tetrahedra. There are two shorter (2.82 Å) and one longer (2.83 Å) In–Te bond lengths. The In–Cl bond length is 2.68 Å. In the second In3+ site, In3+ is bonded to three Te2- and one Cl1- atom to form InTe3Cl tetrahedra that share corners with four equivalent CuTe3Cl tetrahedra and corners with four equivalent InTe3Cl tetrahedra. There are one shorter (2.81 Å) and two longer (2.83 Å) In–Te bond lengths. The In–Cl bond length is 2.66 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to one Cu1+ and two In3+ atoms. In the second Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to one Cu1+ and two In3+ atoms. In the third Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to one Cu1+ and two In3+ atoms. Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Cu1+ and two In3+ atoms.
DOI: 10.17188/1713860
title: Materials Data on PrCdAu by Materials Project

description: PrAuCd crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Pr is bonded in a 11-coordinate geometry to five Au and six equivalent Cd atoms. There are four shorter (3.16 Å) and one longer (3.27 Å) Pr–Au bond lengths. There are two shorter (3.37 Å) and four longer (3.51 Å) Pr–Cd bond lengths. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to three equivalent Pr and six equivalent Cd atoms. All Au–Cd bond lengths are 2.88 Å. In the second Au site, Au is bonded in a 9-coordinate geometry to six equivalent Pr and three equivalent Cd atoms. All Au–Cd bond lengths are 3.03 Å. Cd is bonded in a 4-coordinate geometry to six equivalent Pr and four Au atoms.
DOI: 10.17188/1713861
title: Materials Data on Sr3Ni3N5 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: 10.17188/1713862
title: Materials Data on Cr3Sb3(TeO8)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: 10.17188/1713863
title: Materials Data on TiO 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: 10.17188/1713864
title: Materials Data on Ac2ZnAu by Materials Project

description: Ac2AuZn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ac is bonded in a body-centered cubic geometry to four equivalent Au and four equivalent Zn atoms. All Ac–Au bond lengths are 3.39 Å. All Ac–Zn bond lengths are 3.39 Å. Au is bonded in a body-centered cubic geometry to eight equivalent Ac atoms. Zn is bonded in a body-centered cubic geometry to eight equivalent Ac atoms.
DOI: 10.17188/1713865
title: Materials Data on Yb2Ti12(CuO4)9 by Materials Project

description: Yb2Ti12(CuO4)9 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Yb3+ is bonded to twelve O2- atoms to form YbO12 cuboctahedra that share faces with eight TiO6 octahedra. There are a spread of Yb–O bond distances ranging from 2.58–2.60 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and a faceface with one YbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 39–44°. There are a spread of Ti–O bond distances ranging from 1.92–2.06 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with two equivalent YbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 39–41°. There is four shorter (1.98 Å) and two longer (1.99 Å) Ti–O bond length. In the third Ti4+ site, Ti4+ is bonded to six equivalent O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 42°. All Ti–O bond lengths are 1.99 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with two equivalent YbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 40–41°. There is three shorter (1.95 Å) and three longer (2.01 Å) Ti–O bond length. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–1.95 Å. In the second Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.95 Å) and two longer (1.96 Å) Cu–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ti4+ and one Cu2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+, two Ti4+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+, two Ti4+, and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+, two Ti4+, and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one Cu2+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+, two Ti4+, and one Cu2+ atom.
DOI: 10.17188/1713866
title: Materials Data on Eu3Mg by Materials Project

description: MgEu3 crystallizes in the orthorhombic Imm2 space group. The structure is two-dimensional and consists of two MgEu3 sheets oriented in the (0, 0, 1) direction. Mg is bonded in a body-centered cubic geometry to eight Eu atoms. There are a spread of Mg–Eu bond distances ranging from 3.44–3.64 Å. There are two inequivalent Eu sites. In the first Eu site, Eu is bonded in a 12-coordinate geometry to two equivalent Mg atoms. In the second Eu site, Eu is bonded in a 4-coordinate geometry to four equivalent Mg atoms.
DOI: 10.17188/1713867
title: Materials Data on Er(BIr)4 by Materials Project

description: Er(IrB)4 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to twelve equivalent Ir and twelve equivalent B atoms. There are four shorter (2.97 Å) and eight longer (3.21 Å) Er–Ir bond lengths. There are eight shorter (3.08 Å) and four longer (3.13 Å) Er–B bond lengths. Ir is bonded in a 5-coordinate geometry to three equivalent Er and five equivalent B atoms. There are a spread of Ir–B bond distances ranging from 2.22–2.27 Å. B is bonded in a 6-coordinate geometry to three equivalent Er, five equivalent Ir, and one B atom. The B–B bond length is 1.87 Å.
DOI: 10.17188/1713868
title: Materials Data on FeNi2 by Materials Project

description: FeNi2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Fe is bonded in a 12-coordinate geometry to four equivalent Fe and twelve equivalent Ni atoms. All Fe–Fe bond lengths are 2.84 Å. All Fe–Ni bond lengths are 2.72 Å. Ni is bonded to six equivalent Fe and six equivalent Ni atoms to form a mixture of edge, corner, and face-sharing NiFe6Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.32 Å.
DOI: 10.17188/1713869
title: Materials Data on Li3V2(O2F)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: 10.17188/1713870
title: Materials Data on FeSbRh2 by Materials Project

description: FeRh2Sb is Heusler structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Fe is bonded to eight equivalent Rh and four equivalent Sb atoms to form FeSb4Rh8 cuboctahedra that share corners with four equivalent FeSb4Rh8 cuboctahedra, corners with eight equivalent SbFe4Rh8 cuboctahedra, corners with sixteen equivalent RhFe4Sb4 cuboctahedra, edges with eight equivalent FeSb4Rh8 cuboctahedra, edges with eight equivalent RhFe4Sb4 cuboctahedra, faces with four equivalent FeSb4Rh8 cuboctahedra, and faces with six equivalent SbFe4Rh8 cuboctahedra. All Fe–Rh bond lengths are 2.75 Å. All Fe–Sb bond lengths are 2.87 Å. Rh is bonded to four equivalent Fe and four equivalent Sb atoms to form distorted RhFe4Sb4 cuboctahedra that share corners with eight equivalent FeSb4Rh8 cuboctahedra, corners with eight equivalent RhFe4Sb4 cuboctahedra, corners with eight equivalent SbFe4Rh8 cuboctahedra, edges with four equivalent FeSb4Rh8 cuboctahedra, edges with four equivalent SbFe4Rh8 cuboctahedra, edges with twelve equivalent RhFe4Sb4 cuboctahedra, and faces with six equivalent RhFe4Sb4 cuboctahedra. All Rh–Sb bond lengths are 2.75 Å. Sb is bonded to four equivalent Fe and eight equivalent Rh atoms to form SbFe4Rh8 cuboctahedra that share corners with four equivalent SbFe4Rh8 cuboctahedra, corners with eight equivalent FeSb4Rh8 cuboctahedra, corners with sixteen equivalent RhFe4Sb4 cuboctahedra, edges with eight equivalent RhFe4Sb4 cuboctahedra, edges with eight equivalent SbFe4Rh8 cuboctahedra, faces with four equivalent SbFe4Rh8 cuboctahedra, and faces with six equivalent FeSb4Rh8 cuboctahedra.
DOI: 10.17188/1713871
title: Materials Data on Y2MgSi2 by Materials Project

description: MgY2Si2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Mg2+ is bonded in a square co-planar geometry to four equivalent Si4- atoms. All Mg–Si bond lengths are 2.87 Å. Y3+ is bonded in a distorted hexagonal planar geometry to six equivalent Si4- atoms. There are two shorter (2.95 Å) and four longer (3.03 Å) Y–Si bond lengths. Si4- is bonded in a 9-coordinate geometry to two equivalent Mg2+, six equivalent Y3+, and one Si4- atom. The Si–Si bond length is 2.39 Å.
DOI: 10.17188/1713872
title: Materials Data on Ag2Hg by Materials Project

description: Ag2Hg crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ag is bonded to nine equivalent Ag and three equivalent Hg atoms to form AgAg9Hg3 cuboctahedra that share corners with three equivalent HgAg6Hg6 cuboctahedra, corners with nine equivalent AgAg9Hg3 cuboctahedra, edges with nine equivalent HgAg6Hg6 cuboctahedra, edges with fifteen equivalent AgAg9Hg3 cuboctahedra, faces with six equivalent HgAg6Hg6 cuboctahedra, and faces with twelve equivalent AgAg9Hg3 cuboctahedra. There are three shorter (2.90 Å) and six longer (3.09 Å) Ag–Ag bond lengths. All Ag–Hg bond lengths are 3.06 Å. Hg is bonded to six equivalent Ag and six equivalent Hg atoms to form HgAg6Hg6 cuboctahedra that share corners with six equivalent AgAg9Hg3 cuboctahedra, corners with six equivalent HgAg6Hg6 cuboctahedra, edges with six equivalent HgAg6Hg6 cuboctahedra, edges with eighteen equivalent AgAg9Hg3 cuboctahedra, faces with six equivalent HgAg6Hg6 cuboctahedra, and faces with twelve equivalent AgAg9Hg3 cuboctahedra. All Hg–Hg bond lengths are 3.09 Å.
DOI: 10.17188/1713873
title: Materials Data on Li5V6O5F19 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: 10.17188/1713874
title: Materials Data on Th2CuTc by Materials Project

description: Th2TcCu is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Th is bonded in a body-centered cubic geometry to four equivalent Tc and four equivalent Cu atoms. All Th–Tc bond lengths are 3.10 Å. All Th–Cu bond lengths are 3.10 Å. Tc is bonded in a body-centered cubic geometry to eight equivalent Th atoms. Cu is bonded in a body-centered cubic geometry to eight equivalent Th atoms.
DOI: 10.17188/1713875
title: Materials Data on TmSeI by Materials Project

description: ITmSe crystallizes in the orthorhombic Pmmm space group. The structure is zero-dimensional and consists of two selenium molecules and two ITm clusters. In each ITm cluster, Tm3+ is bonded in a single-bond geometry to one I1- atom. The Tm–I bond length is 2.76 Å. I1- is bonded in a single-bond geometry to one Tm3+ atom.
DOI: 10.17188/1713876
title: Materials Data on La12Ni6Pb by Materials Project

description: La12Ni6Pb crystallizes in the cubic Im-3 space group. The structure is three-dimensional. La is bonded in a 1-coordinate geometry to four equivalent Ni and one Pb atom. There are a spread of La–Ni bond distances ranging from 2.77–3.76 Å. The La–Pb bond length is 3.71 Å. Ni is bonded in a 2-coordinate geometry to eight equivalent La and one Ni atom. The Ni–Ni bond length is 2.50 Å. Pb is bonded in a cuboctahedral geometry to twelve equivalent La atoms.
DOI: 10.17188/1713877
title: Materials Data on GdNp3 by Materials Project

description: Np3Gd is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Np is bonded to eight equivalent Np and four equivalent Gd atoms to form NpGd4Np8 cuboctahedra that share corners with twelve equivalent NpGd4Np8 cuboctahedra, edges with eight equivalent GdNp12 cuboctahedra, edges with sixteen equivalent NpGd4Np8 cuboctahedra, faces with four equivalent GdNp12 cuboctahedra, and faces with fourteen equivalent NpGd4Np8 cuboctahedra. All Np–Np bond lengths are 3.26 Å. All Np–Gd bond lengths are 3.26 Å. Gd is bonded to twelve equivalent Np atoms to form GdNp12 cuboctahedra that share corners with twelve equivalent GdNp12 cuboctahedra, edges with twenty-four equivalent NpGd4Np8 cuboctahedra, faces with six equivalent GdNp12 cuboctahedra, and faces with twelve equivalent NpGd4Np8 cuboctahedra.
DOI: 10.17188/1713878
title: Materials Data on Mn4(PO4)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: 10.17188/1713879
title: Materials Data on LiMnN2 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: 10.17188/1713880
title: Materials Data on RbAl3Cd(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