cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1681284
title: Materials Data on Hf4UC5 by Materials Project

description: UHf4C5 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. U4+ is bonded to six equivalent C4- atoms to form UC6 octahedra that share corners with six equivalent HfC6 octahedra, edges with six equivalent UC6 octahedra, and edges with six equivalent HfC6 octahedra. The corner-sharing octahedral tilt angles are 1°. All U–C bond lengths are 2.42 Å. There are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to six C4- atoms to form HfC6 octahedra that share corners with three equivalent UC6 octahedra, corners with three equivalent HfC6 octahedra, edges with three equivalent UC6 octahedra, and edges with nine HfC6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are three shorter (2.30 Å) and three longer (2.38 Å) Hf–C bond lengths. In the second Hf4+ site, Hf4+ is bonded to six C4- atoms to form a mixture of edge and corner-sharing HfC6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are three shorter (2.32 Å) and three longer (2.35 Å) Hf–C bond lengths. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded to three equivalent U4+ and three equivalent Hf4+ atoms to form a mixture of edge and corner-sharing CHf3U3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second C4- site, C4- is bonded to six equivalent Hf4+ atoms to form a mixture of edge and corner-sharing CHf6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the third C4- site, C4- is bonded to six Hf4+ atoms to form a mixture of edge and corner-sharing CHf6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°.
DOI: 10.17188/1681285
title: Materials Data on Rb3Ce by Materials Project

description: (Rb)3Ce is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is zero-dimensional and consists of one cerio molecule and three unii-mlt4718tjw molecules.
DOI: 10.17188/1681286
title: Materials Data on LiNiO2 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: 10.17188/1681287
title: Materials Data on Li7Mn4CoO12 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: 10.17188/1681288
title: Materials Data on Li4V2Fe3O10 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: 10.17188/1681290
title: Materials Data on CsSnSe3 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: 10.17188/1681291
title: Materials Data on La4Cu3MoO12 by Materials Project

description: La4Cu3MoO12 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Im-3m space group. The structure is three-dimensional. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, faces with two equivalent MoO6 octahedra, and faces with six equivalent CuO6 octahedra. All La–O bond lengths are 2.80 Å. Mo6+ is bonded to six equivalent O2- atoms to form MoO6 octahedra that share corners with six equivalent CuO6 octahedra and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mo–O bond lengths are 1.91 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four equivalent CuO6 octahedra, and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.98 Å) and two longer (2.05 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+ and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+, one Mo6+, and one Cu2+ atom.
DOI: 10.17188/1681292
title: Materials Data on MoP4O13 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: 10.17188/1681293
title: Materials Data on Cd(NCl)2 by Materials Project

description: CdCl2N2 crystallizes in the orthorhombic Cmmm space group. The structure is one-dimensional and consists of four ammonia molecules and two CdCl2 ribbons oriented in the (0, 0, 1) direction. In each CdCl2 ribbon, Cd2+ is bonded in a square co-planar geometry to four equivalent Cl1- atoms. All Cd–Cl bond lengths are 2.57 Å. Cl1- is bonded in an L-shaped geometry to two equivalent Cd2+ atoms.
DOI: 10.17188/1681294
title: Materials Data on Ti4Co by Materials Project

description: Ti4Co is Iron carbide-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight Ti4Co clusters. Ti is bonded in a single-bond geometry to one Co atom. The Ti–Co bond length is 2.19 Å. Co is bonded in a tetrahedral geometry to four equivalent Ti atoms.
DOI: 10.17188/1681295
title: Materials Data on H9RhC5NO5 by Materials Project

description: RhC5NH9O5 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one RhC5NH9O5 cluster. Rh4+ is bonded in a square pyramidal geometry to five O2- atoms. There are a spread of Rh–O bond distances ranging from 2.06–2.31 Å. There are five inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. In the second C site, C is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. Both C–O bond lengths are 1.27 Å. In the third C site, C is bonded in a trigonal planar geometry to one N3-, one H1+, and one O2- atom. The C–N bond length is 1.34 Å. The C–H bond length is 1.11 Å. The C–O bond length is 1.25 Å. In the fourth C site, C is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. All C–H bond lengths are 1.10 Å. In the fifth C site, C is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. All C–H bond lengths are 1.10 Å. N3- is bonded in a trigonal planar geometry to three C atoms. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Rh4+ and one C atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Rh4+ and one C atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Rh4+ and one C atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Rh4+ and one C atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rh4+ and one C atom.
DOI: 10.17188/1681297
title: Materials Data on Ho2Ni17 by Materials Project

description: Ho2Ni17 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 12-coordinate geometry to eighteen Ni atoms. There are a spread of Ho–Ni bond distances ranging from 2.89–3.21 Å. In the second Ho site, Ho is bonded in a 8-coordinate geometry to twenty Ni atoms. There are a spread of Ho–Ni bond distances ranging from 2.82–3.12 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a 2-coordinate geometry to one Ho and thirteen Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.39–2.71 Å. In the second Ni site, Ni is bonded to two equivalent Ho and ten Ni atoms to form NiHo2Ni10 cuboctahedra that share corners with fourteen NiHo2Ni10 cuboctahedra, edges with six equivalent NiHo3Ni9 cuboctahedra, and faces with ten NiHo2Ni10 cuboctahedra. There are four shorter (2.38 Å) and four longer (2.39 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded in a 12-coordinate geometry to two Ho and ten Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.37–2.51 Å. In the fourth Ni site, Ni is bonded to three Ho and nine Ni atoms to form a mixture of distorted corner, edge, and face-sharing NiHo3Ni9 cuboctahedra. Both Ni–Ni bond lengths are 2.39 Å.
DOI: 10.17188/1681298
title: Materials Data on Ca5Si2HO9F 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: 10.17188/1681299
title: Materials Data on UPClO6 by Materials Project

description: UPO6Cl crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. U is bonded to six O and one Cl atom to form distorted UClO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.92–2.25 Å. The U–Cl bond length is 3.11 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four equivalent UClO6 octahedra. The corner-sharing octahedra tilt angles range from 14–36°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are six inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one U and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one U and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one U and one P atom. In the fourth O site, O is bonded in a distorted linear geometry to one U and one P atom. In the fifth O site, O is bonded in a single-bond geometry to one U atom. In the sixth O site, O is bonded in a single-bond geometry to one U atom. Cl is bonded in a single-bond geometry to one U atom.
DOI: 10.17188/1681301
title: Materials Data on Mg3Zn by Materials Project

description: Mg3Zn1 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to eight equivalent Mg and four equivalent Zn atoms to form MgMg8Zn4 cuboctahedra that share corners with four equivalent MgMg8Zn4 cuboctahedra, corners with eight equivalent ZnMg12 cuboctahedra, edges with twenty-four MgMg8Zn4 cuboctahedra, faces with six equivalent ZnMg12 cuboctahedra, and faces with twelve MgMg8Zn4 cuboctahedra. All Mg–Mg bond lengths are 3.03 Å. All Mg–Zn bond lengths are 3.15 Å. In the second Mg site, Mg is bonded to eight Mg and four equivalent Zn atoms to form distorted MgMg8Zn4 cuboctahedra that share corners with twelve equivalent MgMg8Zn4 cuboctahedra, edges with eight equivalent ZnMg12 cuboctahedra, edges with sixteen MgMg8Zn4 cuboctahedra, faces with four equivalent ZnMg12 cuboctahedra, and faces with fourteen MgMg8Zn4 cuboctahedra. All Mg–Mg bond lengths are 3.15 Å. All Mg–Zn bond lengths are 3.03 Å. Zn is bonded to twelve Mg atoms to form ZnMg12 cuboctahedra that share corners with four equivalent ZnMg12 cuboctahedra, corners with eight equivalent MgMg8Zn4 cuboctahedra, edges with eight equivalent ZnMg12 cuboctahedra, edges with sixteen equivalent MgMg8Zn4 cuboctahedra, faces with four equivalent ZnMg12 cuboctahedra, and faces with fourteen MgMg8Zn4 cuboctahedra.
DOI: 10.17188/1681302
title: Materials Data on Li6V3P8O29 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: 10.17188/1681303
title: Materials Data on MgTiFeS4 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: 10.17188/1681304
title: Materials Data on Y2AgOs by Materials Project

description: Y2OsAg crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Y2OsAg ribbons oriented in the (1, 0, 0) direction. Y is bonded in a linear geometry to one Os and one Ag atom. The Y–Os bond length is 2.39 Å. The Y–Ag bond length is 3.03 Å. Os is bonded in a linear geometry to two equivalent Y atoms. Ag is bonded in a linear geometry to two equivalent Y atoms.
DOI: 10.17188/1681305
title: Materials Data on ZnTe2O7 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: 10.17188/1681306
title: Materials Data on LiCa2Pd by Materials Project

description: LiCa2Pd crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiCa2Pd ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to two equivalent Ca atoms. Both Li–Ca bond lengths are 3.38 Å. Ca is bonded in a distorted single-bond geometry to one Li and one Pd atom. The Ca–Pd bond length is 2.58 Å. Pd is bonded in a linear geometry to two equivalent Ca atoms.
DOI: 10.17188/1681307
title: Materials Data on AgSbN2 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: 10.17188/1681308
title: Materials Data on VBiO4 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: 10.17188/1681309
title: Materials Data on CsAsO4 by Materials Project

description: CsAsO4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Cs is bonded in a 8-coordinate geometry to eight equivalent O atoms. There are four shorter (3.08 Å) and four longer (3.23 Å) Cs–O bond lengths. As is bonded in a tetrahedral geometry to four equivalent O atoms. All As–O bond lengths are 1.74 Å. O is bonded in a distorted single-bond geometry to two equivalent Cs and one As atom.
DOI: 10.17188/1681310
title: Materials Data on Li5Nb2Ni5O12 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: 10.17188/1681311
title: Materials Data on Mn3Si by Materials Project

description: Mn3Si crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 8-coordinate geometry to four equivalent Mn and four equivalent Si atoms. All Mn–Mn bond lengths are 2.44 Å. All Mn–Si bond lengths are 2.42 Å. In the second Mn site, Mn is bonded in a 8-coordinate geometry to twelve Mn and two equivalent Si atoms. All Mn–Mn bond lengths are 2.79 Å. Both Mn–Si bond lengths are 2.84 Å. Si is bonded in a body-centered cubic geometry to ten Mn atoms.
DOI: 10.17188/1681312
title: Materials Data on NaMn2O4 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: 10.17188/1681313
title: Materials Data on NdPu3 by Materials Project

description: Pu3Nd is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Pu sites. In the first Pu site, Pu is bonded to eight Pu and four equivalent Nd atoms to form PuNd4Pu8 cuboctahedra that share corners with twelve equivalent PuNd4Pu8 cuboctahedra, edges with eight equivalent NdPu12 cuboctahedra, edges with sixteen PuNd4Pu8 cuboctahedra, faces with four equivalent NdPu12 cuboctahedra, and faces with fourteen PuNd4Pu8 cuboctahedra. There are four shorter (3.44 Å) and four longer (3.47 Å) Pu–Pu bond lengths. All Pu–Nd bond lengths are 3.47 Å. In the second Pu site, Pu is bonded to eight equivalent Pu and four equivalent Nd atoms to form PuNd4Pu8 cuboctahedra that share corners with four equivalent PuNd4Pu8 cuboctahedra, corners with eight equivalent NdPu12 cuboctahedra, edges with twenty-four PuNd4Pu8 cuboctahedra, faces with six equivalent NdPu12 cuboctahedra, and faces with twelve PuNd4Pu8 cuboctahedra. All Pu–Nd bond lengths are 3.44 Å. Nd is bonded to twelve Pu atoms to form NdPu12 cuboctahedra that share corners with four equivalent NdPu12 cuboctahedra, corners with eight equivalent PuNd4Pu8 cuboctahedra, edges with eight equivalent NdPu12 cuboctahedra, edges with sixteen equivalent PuNd4Pu8 cuboctahedra, faces with four equivalent NdPu12 cuboctahedra, and faces with fourteen PuNd4Pu8 cuboctahedra.
DOI: 10.17188/1681314
title: Materials Data on Ca3(AsO9)2 by Materials Project

description: (Ca3As2O17)2O2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of one oxygen molecule and one Ca3As2O17 framework. In the Ca3As2O17 framework, there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.75 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.95 Å. In the third Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.25–2.78 Å. There are two inequivalent As sites. In the first As site, As is bonded in a distorted tetrahedral geometry to four O atoms. There are a spread of As–O bond distances ranging from 1.66–1.97 Å. In the second As site, As is bonded in a tetrahedral geometry to four O atoms. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. There are seventeen inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Ca and one As atom. In the second O site, O is bonded in a distorted trigonal planar geometry to one Ca, one As, and one O atom. The O–O bond length is 1.42 Å. In the third O site, O is bonded in a distorted single-bond geometry to one Ca and one As atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one As and one O atom. The O–O bond length is 1.31 Å. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to two Ca and one As atom. In the sixth O site, O is bonded in a 3-coordinate geometry to two Ca and one As atom. In the seventh O site, O is bonded in a 3-coordinate geometry to two Ca and one As atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one As atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Ca and one O atom. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one O atom. The O–O bond length is 1.30 Å. In the eleventh O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ca and one O atom. The O–O bond length is 1.34 Å. In the twelfth O site, O is bonded in a 3-coordinate geometry to two Ca and one O atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to two Ca atoms. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Ca and one O atom. The O–O bond length is 1.31 Å. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to one Ca and one O atom. The O–O bond length is 1.33 Å. In the sixteenth O site, O is bonded in a bent 120 degrees geometry to two O atoms. In the seventeenth O site, O is bonded in a bent 120 degrees geometry to two O atoms.