cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1687583
title: Materials Data on K2NaPdF6 by Materials Project

description: K2NaPdF6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K is bonded to twelve F atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, faces with four equivalent NaF6 octahedra, and faces with four equivalent PdF6 octahedra. There are four shorter (3.00 Å) and eight longer (3.08 Å) K–F bond lengths. Na is bonded to six F atoms to form NaF6 octahedra that share corners with six equivalent PdF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.25 Å) and two longer (2.26 Å) Na–F bond lengths. Pd is bonded to six F atoms to form PdF6 octahedra that share corners with six equivalent NaF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.99 Å) and two longer (2.20 Å) Pd–F bond lengths. There are two inequivalent F sites. In the first F site, F is bonded in a distorted linear geometry to four equivalent K, one Na, and one Pd atom. In the second F site, F is bonded to four equivalent K, one Na, and one Pd atom to form a mixture of distorted edge and corner-sharing FK4NaPd octahedra. The corner-sharing octahedra tilt angles range from 0–1°.
DOI: 10.17188/1687584
title: Materials Data on MgSi2 by Materials Project

description: MgSi2 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 9-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.92–3.15 Å. In the second Mg site, Mg is bonded in a 1-coordinate geometry to ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.67–3.07 Å. In the third Mg site, Mg is bonded in a 9-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.06 Å. In the fourth Mg site, Mg is bonded in a 6-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.81–3.12 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.47 Å. In the second Si site, Si is bonded in a 1-coordinate geometry to four Mg and three Si atoms. Both Si–Si bond lengths are 2.36 Å. In the third Si site, Si is bonded in a 7-coordinate geometry to five Mg and three Si atoms. There are one shorter (2.42 Å) and two longer (2.43 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are one shorter (2.40 Å) and two longer (2.41 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. In the sixth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. The Si–Si bond length is 2.53 Å. In the seventh Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. The Si–Si bond length is 2.48 Å. In the eighth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms.
DOI: 10.17188/1687585
title: Materials Data on Tc3Se4I by Materials Project

description: Tc3Se4I crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Tc3+ sites. In the first Tc3+ site, Tc3+ is bonded to four Se2- and one I1- atom to form a mixture of edge and corner-sharing TcSe4I square pyramids. There are a spread of Tc–Se bond distances ranging from 2.50–2.53 Å. The Tc–I bond length is 2.84 Å. In the second Tc3+ site, Tc3+ is bonded to four Se2- and one I1- atom to form TcSe4I square pyramids that share corners with two TcSe5 square pyramids and edges with four TcSe4I square pyramids. There are a spread of Tc–Se bond distances ranging from 2.50–2.53 Å. The Tc–I bond length is 2.86 Å. In the third Tc3+ site, Tc3+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing TcSe5 square pyramids. There are a spread of Tc–Se bond distances ranging from 2.51–2.66 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four Tc3+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Tc3+ atoms. In the third Se2- site, Se2- is bonded in a 7-coordinate geometry to three Tc3+ atoms. In the fourth Se2- site, Se2- is bonded in a 6-coordinate geometry to three Tc3+ atoms. I1- is bonded in a bent 120 degrees geometry to two Tc3+ atoms.
DOI: 10.17188/1687586
title: Materials Data on NiSO11 by Materials Project

description: NiO7SO4 is Modderite structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four sulfuric acid molecules and four NiO7 clusters. In each NiO7 cluster, Ni is bonded in an octahedral geometry to six O atoms. There are a spread of Ni–O bond distances ranging from 1.81–1.85 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Ni atom. In the second O site, O is bonded in a single-bond geometry to one Ni atom. In the third O site, O is bonded in a single-bond geometry to one Ni atom. In the fourth O site, O is bonded in a single-bond geometry to one Ni and one O atom. The O–O bond length is 2.07 Å. In the fifth O site, O is bonded in a single-bond geometry to one O atom. In the sixth O site, O is bonded in a single-bond geometry to one Ni atom. In the seventh O site, O is bonded in a single-bond geometry to one Ni atom.
DOI: 10.17188/1687587
title: Materials Data on CoPO4 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: 10.17188/1687588
title: Materials Data on MgGa by Materials Project

description: MgGa is Wurtzite structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Mg is bonded to four equivalent Ga atoms to form corner-sharing MgGa4 tetrahedra. All Mg–Ga bond lengths are 2.74 Å. Ga is bonded to four equivalent Mg atoms to form corner-sharing GaMg4 tetrahedra.
DOI: 10.17188/1687589
title: Materials Data on Tm3Hg by Materials Project

description: Tm3Hg is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Tm is bonded to eight equivalent Tm and four equivalent Hg atoms to form distorted TmTm8Hg4 cuboctahedra that share corners with twelve equivalent TmTm8Hg4 cuboctahedra, edges with eight equivalent HgTm12 cuboctahedra, edges with sixteen equivalent TmTm8Hg4 cuboctahedra, faces with four equivalent HgTm12 cuboctahedra, and faces with fourteen equivalent TmTm8Hg4 cuboctahedra. All Tm–Tm bond lengths are 3.35 Å. All Tm–Hg bond lengths are 3.35 Å. Hg is bonded to twelve equivalent Tm atoms to form HgTm12 cuboctahedra that share corners with twelve equivalent HgTm12 cuboctahedra, edges with twenty-four equivalent TmTm8Hg4 cuboctahedra, faces with six equivalent HgTm12 cuboctahedra, and faces with twelve equivalent TmTm8Hg4 cuboctahedra.
DOI: 10.17188/1687590
title: Materials Data on Tl2Fe3Se4 by Materials Project

description: Fe3Tl2Se4 crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. there are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four equivalent Se2- atoms to form edge-sharing FeSe4 tetrahedra. All Fe–Se bond lengths are 2.38 Å. In the second Fe2+ site, Fe2+ is bonded to four equivalent Se2- atoms to form a mixture of edge and corner-sharing FeSe4 tetrahedra. All Fe–Se bond lengths are 2.38 Å. In the third Fe2+ site, Fe2+ is bonded to four equivalent Se2- atoms to form a mixture of edge and corner-sharing FeSe4 tetrahedra. All Fe–Se bond lengths are 2.38 Å. Tl1+ is bonded in a body-centered cubic geometry to eight equivalent Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.45–3.50 Å. Se2- is bonded in a 3-coordinate geometry to three Fe2+ and four equivalent Tl1+ atoms.
DOI: 10.17188/1687591
title: Materials Data on BaYMnCuO5 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: 10.17188/1687592
title: Materials Data on Sc2ZnNi by Materials Project

description: Sc2NiZn crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one Sc2NiZn ribbon oriented in the (1, 0, 0) direction. Sc is bonded in a linear geometry to one Ni and one Zn atom. The Sc–Ni bond length is 2.18 Å. The Sc–Zn bond length is 2.97 Å. Ni is bonded in a linear geometry to two equivalent Sc atoms. Zn is bonded in a linear geometry to two equivalent Sc atoms.
DOI: 10.17188/1687593
title: Materials Data on Cs3Ca2Cl7 by Materials Project

description: Cs3Ca2Cl7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.51–3.86 Å. In the second Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with four equivalent CsCl12 cuboctahedra, faces with four equivalent CsCl12 cuboctahedra, and faces with eight equivalent CaCl6 octahedra. There are eight shorter (3.85 Å) and four longer (3.86 Å) Cs–Cl bond lengths. Ca2+ is bonded to six Cl1- atoms to form CaCl6 octahedra that share corners with five equivalent CaCl6 octahedra and faces with four equivalent CsCl12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ca–Cl bond distances ranging from 2.71–2.75 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted linear geometry to four Cs1+ and two equivalent Ca2+ atoms. In the second Cl1- site, Cl1- is bonded to five equivalent Cs1+ and one Ca2+ atom to form a mixture of distorted edge and corner-sharing ClCs5Ca octahedra. The corner-sharing octahedral tilt angles are 7°. In the third Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Ca2+ atoms.
DOI: 10.17188/1687594
title: Materials Data on Li3MnV3O8 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: 10.17188/1687597
title: Materials Data on Tc2GeSb by Materials Project

description: Tc2GeSb crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Tc2GeSb ribbons oriented in the (1, 0, 0) direction. Tc+0.50- is bonded in a linear geometry to one Ge4+ and one Sb3- atom. The Tc–Ge bond length is 2.37 Å. The Tc–Sb bond length is 2.55 Å. Ge4+ is bonded in a linear geometry to two equivalent Tc+0.50- atoms. Sb3- is bonded in a linear geometry to two equivalent Tc+0.50- atoms.
DOI: 10.17188/1687598
title: Materials Data on RbCu(PO3)3 by Materials Project

description: RbCu(PO3)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 4-coordinate geometry to eleven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.87–3.57 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.96–2.47 Å. In the second Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.94 Å) and two longer (1.99 Å) Cu–O bond length. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CuO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.48–1.64 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two P5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Cu2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+ and two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Cu2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Cu2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Cu2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to two equivalent Rb1+ and one P5+ atom.
DOI: 10.17188/1687599
title: Materials Data on KCoH2CN4O7 by Materials Project

description: KCoCN4H2O7 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two KCoCN4H2O7 ribbons oriented in the (0, 1, 0) direction. K1+ is bonded in a 8-coordinate geometry to two H1+ and seven O2- atoms. There are one shorter (2.91 Å) and one longer (3.09 Å) K–H bond lengths. There are a spread of K–O bond distances ranging from 2.64–3.28 Å. Co3+ is bonded in a distorted square co-planar geometry to two N1+ and two O2- atoms. There is one shorter (1.73 Å) and one longer (1.74 Å) Co–N bond length. There is one shorter (1.93 Å) and one longer (1.98 Å) Co–O bond length. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.24 Å) and two longer (1.32 Å) C–O bond length. There are four inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.24 Å) N–O bond length. In the second N1+ site, N1+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.24 Å) N–O bond length. In the third N1+ site, N1+ is bonded in a single-bond geometry to one Co3+ atom. In the fourth N1+ site, N1+ is bonded in a single-bond geometry to one Co3+ atom. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one K1+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one K1+ atom. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one K1+ and one N1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one K1+ and one N1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and one C4+ atom. In the fifth O2- site, O2- is bonded in an L-shaped geometry to one Co3+ and one C4+ atom. In the sixth O2- site, O2- is bonded in an L-shaped geometry to one Co3+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N1+ atom.
DOI: 10.17188/1687600
title: Materials Data on SnBi by Materials Project

description: SnBi is beta Sn-derived structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Sn is bonded in a 6-coordinate geometry to two equivalent Sn and four equivalent Bi atoms. Both Sn–Sn bond lengths are 3.29 Å. All Sn–Bi bond lengths are 3.21 Å. Bi is bonded in a 6-coordinate geometry to four equivalent Sn and two equivalent Bi atoms. Both Bi–Bi bond lengths are 3.29 Å.
DOI: 10.17188/1687601
title: Materials Data on Na2Li(NiO2)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: 10.17188/1687602
title: Materials Data on LiSnHg2 by Materials Project

description: LiHg2Sn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiHg2Sn ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to two equivalent Hg atoms. Both Li–Hg bond lengths are 2.66 Å. Hg is bonded in a distorted linear geometry to one Li and one Sn atom. The Hg–Sn bond length is 2.90 Å. Sn is bonded in a linear geometry to two equivalent Hg atoms.
DOI: 10.17188/1687603
title: Materials Data on Zn2GaCuSe4 by Materials Project

description: CuZn2GaSe4 is Stannite structured and crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent GaSe4 tetrahedra and corners with eight equivalent ZnSe4 tetrahedra. All Cu–Se bond lengths are 2.45 Å. Zn2+ is bonded to four equivalent Se2- atoms to form ZnSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra, corners with four equivalent ZnSe4 tetrahedra, and corners with four equivalent GaSe4 tetrahedra. All Zn–Se bond lengths are 2.48 Å. Ga3+ is bonded to four equivalent Se2- atoms to form GaSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and corners with eight equivalent ZnSe4 tetrahedra. All Ga–Se bond lengths are 2.46 Å. Se2- is bonded to one Cu1+, two equivalent Zn2+, and one Ga3+ atom to form corner-sharing SeZn2GaCu tetrahedra.
DOI: 10.17188/1687604
title: Materials Data on Mn(SbO3)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: 10.17188/1687607
title: Materials Data on Nd3Co by Materials Project

description: Nd3Co is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Nd3Co sheets oriented in the (0, 0, 1) direction. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a distorted bent 150 degrees geometry to two equivalent Co atoms. There are one shorter (2.77 Å) and one longer (2.91 Å) Nd–Co bond lengths. In the second Nd site, Nd is bonded in a distorted water-like geometry to two equivalent Co atoms. There are one shorter (2.78 Å) and one longer (2.89 Å) Nd–Co bond lengths. Co is bonded in a 6-coordinate geometry to six Nd atoms.
DOI: 10.17188/1687609
title: Materials Data on La4Al by Materials Project

description: La4Al is Iron carbide-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight La4Al clusters. La is bonded in a single-bond geometry to one Al atom. The La–Al bond length is 2.91 Å. Al is bonded in a tetrahedral geometry to four equivalent La atoms.
DOI: 10.17188/1687611
title: Materials Data on Ti2ReOs by Materials Project

description: Ti2ReOs is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ti is bonded in a body-centered cubic geometry to four equivalent Re and four equivalent Os atoms. All Ti–Re bond lengths are 2.69 Å. All Ti–Os bond lengths are 2.69 Å. Re is bonded in a body-centered cubic geometry to eight equivalent Ti atoms. Os is bonded in a body-centered cubic geometry to eight equivalent Ti atoms.
DOI: 10.17188/1687612
title: Materials Data on H2 by Materials Project

description: H2 crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one H2 ribbon oriented in the (0, 0, 1) direction. H is bonded in a linear geometry to two equivalent H atoms. Both H–H bond lengths are 0.99 Å.
DOI: 10.17188/1687614
title: Materials Data on Na2SnO6 by Materials Project

description: Na2SnO6 crystallizes in the trigonal R-3 space group. The structure is two-dimensional and consists of three Na2SnO6 sheets oriented in the (0, 0, 1) direction. Na is bonded in a distorted hexagonal planar geometry to six equivalent O atoms. There are three shorter (2.46 Å) and three longer (2.48 Å) Na–O bond lengths. Sn is bonded in a distorted octahedral geometry to six equivalent O atoms. All Sn–O bond lengths are 2.06 Å. O is bonded in a trigonal non-coplanar geometry to two equivalent Na and one Sn atom.
DOI: 10.17188/1687616
title: Materials Data on Te3(Mo2N)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