cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1690855
title: Materials Data on K2MnI4 by Materials Project

description: K2MnI4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of K–I bond distances ranging from 3.57–3.78 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of K–I bond distances ranging from 3.59–3.79 Å. Mn2+ is bonded in a tetrahedral geometry to four I1- atoms. There are a spread of Mn–I bond distances ranging from 2.68–2.70 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted T-shaped geometry to two K1+ and one Mn2+ atom. In the second I1- site, I1- is bonded to four K1+ and one Mn2+ atom to form a mixture of distorted edge, face, and corner-sharing IK4Mn square pyramids. In the third I1- site, I1- is bonded in a distorted T-shaped geometry to two K1+ and one Mn2+ atom.
DOI: 10.17188/1690856
title: Materials Data on Li15Mn2O12 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: 10.17188/1690857
title: Materials Data on K2BaCo(NO2)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: 10.17188/1690858
title: Materials Data on CsMnCl3O2 by Materials Project

description: CsMnO2Cl3 crystallizes in the orthorhombic Pcca space group. The structure is three-dimensional. Cs is bonded to four equivalent O and eight Cl atoms to form a mixture of distorted corner, edge, and face-sharing CsCl8O4 cuboctahedra. There are two shorter (3.43 Å) and two longer (3.52 Å) Cs–O bond lengths. There are a spread of Cs–Cl bond distances ranging from 3.65–3.84 Å. Mn is bonded in a 6-coordinate geometry to two equivalent O and four Cl atoms. Both Mn–O bond lengths are 2.05 Å. There are two shorter (2.29 Å) and two longer (2.62 Å) Mn–Cl bond lengths. O is bonded in a 1-coordinate geometry to two equivalent Cs, one Mn, and one O atom. The O–O bond length is 1.31 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted bent 120 degrees geometry to two equivalent Cs and two equivalent Mn atoms. In the second Cl site, Cl is bonded in a distorted single-bond geometry to three equivalent Cs and one Mn atom.
DOI: 10.17188/1690859
title: Materials Data on Tb2(Ga3Rh)3 by Materials Project

description: Tb2(RhGa3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tb is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Tb–Ga bond distances ranging from 3.03–3.14 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Rh–Ga bond distances ranging from 2.58–2.64 Å. In the second Rh site, Rh is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Rh–Ga bond distances ranging from 2.57–2.63 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Tb, two equivalent Rh, and six Ga atoms. There are four shorter (2.76 Å) and two longer (2.77 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 3-coordinate geometry to three equivalent Tb, three Rh, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.78–2.93 Å. In the third Ga site, Ga is bonded in a 3-coordinate geometry to two equivalent Tb, three Rh, and five Ga atoms. There are one shorter (2.77 Å) and two longer (2.83 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Tb, two equivalent Rh, and six Ga atoms. The Ga–Ga bond length is 2.74 Å.
DOI: 10.17188/1690860
title: Materials Data on Li2MnSn3O8 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: 10.17188/1690861
title: Materials Data on RbSO4 by Materials Project

description: RbSO4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Rb–O bond distances ranging from 3.00–3.34 Å. In the second Rb site, Rb is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Rb–O bond distances ranging from 2.93–3.33 Å. There are two inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two Rb and one S atom. In the second O site, O is bonded in a distorted single-bond geometry to one Rb and one S atom. In the third O site, O is bonded in a distorted single-bond geometry to three Rb and one S atom. In the fourth O site, O is bonded in a distorted single-bond geometry to three Rb and one S atom. In the fifth O site, O is bonded in a distorted single-bond geometry to three Rb and one S atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two Rb and one S atom. In the seventh O site, O is bonded in a distorted single-bond geometry to three Rb and one S atom. In the eighth O site, O is bonded in a single-bond geometry to one Rb and one S atom.
DOI: 10.17188/1690862
title: Materials Data on Ca3Ta3N5 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: 10.17188/1690863
title: Materials Data on SmCoO3 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: 10.17188/1690864
title: Materials Data on ZnCrSiO5 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: 10.17188/1690865
title: Materials Data on Mn8O13F3 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: 10.17188/1690867
title: Materials Data on Li2V(OF)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: 10.17188/1690868
title: Materials Data on KVN2 by Materials Project

description: KVN2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of K–N bond distances ranging from 2.89–2.96 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of K–N bond distances ranging from 2.94–3.40 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four N3- atoms to form corner-sharing VN4 tetrahedra. All V–N bond lengths are 1.81 Å. In the second V5+ site, V5+ is bonded to four N3- atoms to form corner-sharing VN4 tetrahedra. There is three shorter (1.81 Å) and one longer (1.82 Å) V–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 150 degrees geometry to two K1+ and two equivalent V5+ atoms. In the second N3- site, N3- is bonded in a distorted bent 150 degrees geometry to three K1+ and two V5+ atoms. In the third N3- site, N3- is bonded in a distorted bent 150 degrees geometry to three equivalent K1+ and two V5+ atoms. In the fourth N3- site, N3- is bonded in a distorted bent 150 degrees geometry to four K1+ and two equivalent V5+ atoms.
DOI: 10.17188/1690869
title: Materials Data on Mn3Fe9C4 by Materials Project

description: (Fe2MnC)2MnFe5C2 is Cementite-derived structured and crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Fe2MnC sheet oriented in the (0, 0, 1) direction and one MnFe5C2 sheet oriented in the (0, 0, 1) direction. In the Fe2MnC sheet, there are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 2-coordinate geometry to two C atoms. There is one shorter (1.98 Å) and one longer (2.00 Å) Mn–C bond length. In the second Mn site, Mn is bonded in a 2-coordinate geometry to two C atoms. There are one shorter (1.99 Å) and one longer (2.02 Å) Mn–C bond lengths. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted water-like geometry to two C atoms. There is one shorter (1.98 Å) and one longer (1.99 Å) Fe–C bond length. In the second Fe site, Fe is bonded in a distorted water-like geometry to two C atoms. Both Fe–C bond lengths are 1.97 Å. In the third Fe site, Fe is bonded in a distorted bent 150 degrees geometry to two C atoms. There is one shorter (1.96 Å) and one longer (2.00 Å) Fe–C bond length. In the fourth Fe site, Fe is bonded in a distorted bent 150 degrees geometry to two C atoms. There is one shorter (1.96 Å) and one longer (2.00 Å) Fe–C bond length. There are two inequivalent C sites. In the first C site, C is bonded in a 6-coordinate geometry to two Mn and four Fe atoms. In the second C site, C is bonded in a 6-coordinate geometry to two Mn and four Fe atoms. In the MnFe5C2 sheet, Mn is bonded in a distorted water-like geometry to two C atoms. There is one shorter (1.98 Å) and one longer (1.99 Å) Mn–C bond length. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted water-like geometry to two C atoms. There is one shorter (1.97 Å) and one longer (1.99 Å) Fe–C bond length. In the second Fe site, Fe is bonded in a 2-coordinate geometry to two C atoms. There is one shorter (1.99 Å) and one longer (2.00 Å) Fe–C bond length. In the third Fe site, Fe is bonded in a 2-coordinate geometry to two C atoms. There are one shorter (2.00 Å) and one longer (2.01 Å) Fe–C bond lengths. In the fourth Fe site, Fe is bonded in a distorted bent 150 degrees geometry to two C atoms. There is one shorter (1.96 Å) and one longer (1.99 Å) Fe–C bond length. In the fifth Fe site, Fe is bonded in a distorted bent 150 degrees geometry to two C atoms. There is one shorter (1.97 Å) and one longer (2.00 Å) Fe–C bond length. There are two inequivalent C sites. In the first C site, C is bonded in a 6-coordinate geometry to one Mn and five Fe atoms. In the second C site, C is bonded in a 6-coordinate geometry to one Mn and five Fe atoms.
DOI: 10.17188/1690870
title: Materials Data on Li3Co2(SiO4)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: 10.17188/1690871
title: Materials Data on KTmBr3 by Materials Project

description: KTmBr3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to eight Br atoms. There are a spread of K–Br bond distances ranging from 3.34–3.81 Å. Tm is bonded to six Br atoms to form corner-sharing TmBr6 octahedra. The corner-sharing octahedra tilt angles range from 29–32°. There are four shorter (2.84 Å) and two longer (2.85 Å) Tm–Br bond lengths. There are two inequivalent Br sites. In the first Br site, Br is bonded in a 5-coordinate geometry to three equivalent K and two equivalent Tm atoms. In the second Br site, Br is bonded to two equivalent K and two equivalent Tm atoms to form distorted corner-sharing BrK2Tm2 trigonal pyramids.
DOI: 10.17188/1690872
title: Materials Data on CdCuAsHO5 by Materials Project

description: CuCdAsHO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent AsO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.92–2.40 Å. Cd2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cd–O bond distances ranging from 2.30–2.63 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There is three shorter (1.72 Å) and one longer (1.79 Å) As–O bond length. H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.62 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cu2+, one Cd2+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Cu2+, two equivalent Cd2+, and one As5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Cd2+, one As5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Cu2+, one Cd2+, and one As5+ atom.
DOI: 10.17188/1690873
title: Materials Data on NaPu by Materials Project

description: NaPu is High pressure (38.9 GPa) phase of lithium-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Na is bonded in a 11-coordinate geometry to five equivalent Na and six equivalent Pu atoms. There are a spread of Na–Na bond distances ranging from 3.33–3.49 Å. There are a spread of Na–Pu bond distances ranging from 3.41–3.79 Å. Pu is bonded in a 11-coordinate geometry to six equivalent Na and five equivalent Pu atoms. There are a spread of Pu–Pu bond distances ranging from 3.27–3.55 Å.
DOI: 10.17188/1690874
title: Materials Data on Li4TiCo3O8 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: 10.17188/1690875
title: Materials Data on LiScF2 by Materials Project

description: LiScF2 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Li is bonded in a square co-planar geometry to four equivalent F atoms. All Li–F bond lengths are 2.26 Å. Sc is bonded to six equivalent F atoms to form distorted edge-sharing ScF6 octahedra. There are four shorter (2.26 Å) and two longer (2.28 Å) Sc–F bond lengths. F is bonded in a 5-coordinate geometry to two equivalent Li and three equivalent Sc atoms.
DOI: 10.17188/1690876
title: Materials Data on C3N by Materials Project

description: C3N is beta Np structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four aziridine, 1-methyl- molecules. there are three inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.40 Å. In the second C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.45 Å. In the third C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.44 Å. N3- is bonded in a 3-coordinate geometry to three C1+ atoms.
DOI: 10.17188/1690877
title: Materials Data on Eu(MgAs)2 by Materials Project

description: Eu(MgAs)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent As3- atoms to form MgAs4 tetrahedra that share corners with six equivalent EuAs6 octahedra, corners with six equivalent MgAs4 tetrahedra, edges with three equivalent EuAs6 octahedra, and edges with three equivalent MgAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–54°. There are three shorter (2.68 Å) and one longer (2.74 Å) Mg–As bond lengths. Eu2+ is bonded to six equivalent As3- atoms to form EuAs6 octahedra that share corners with twelve equivalent MgAs4 tetrahedra, edges with six equivalent EuAs6 octahedra, and edges with six equivalent MgAs4 tetrahedra. All Eu–As bond lengths are 3.17 Å. As3- is bonded to four equivalent Mg2+ and three equivalent Eu2+ atoms to form a mixture of distorted corner and edge-sharing AsEu3Mg4 pentagonal bipyramids.
DOI: 10.17188/1690878
title: Materials Data on MgBi2 by Materials Project

description: Bi2Mg crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Bi2Mg sheets oriented in the (1, 0, 0) direction. Mg is bonded in a distorted hexagonal planar geometry to six Bi atoms. There are a spread of Mg–Bi bond distances ranging from 3.10–3.31 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 3-coordinate geometry to three equivalent Mg atoms. In the second Bi site, Bi is bonded in a 8-coordinate geometry to three equivalent Mg atoms.
DOI: 10.17188/1690879
title: Materials Data on FeHO2 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: 10.17188/1690880
title: Materials Data on Li8Ni(O2F)2 by Materials Project

description: Li8Ni(O2F)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to two O2- and two equivalent F1- atoms to form LiO2F2 tetrahedra that share corners with two equivalent NiO4F2 octahedra, corners with six LiO3F tetrahedra, an edgeedge with one NiO4F2 octahedra, and edges with three LiO2F2 tetrahedra. The corner-sharing octahedra tilt angles range from 18–52°. There is one shorter (1.88 Å) and one longer (1.90 Å) Li–O bond length. There is one shorter (1.94 Å) and one longer (1.99 Å) Li–F bond length. In the second Li1+ site, Li1+ is bonded to three O2- and one F1- atom to form distorted LiO3F tetrahedra that share corners with two equivalent NiO4F2 octahedra, corners with six LiO2F2 tetrahedra, an edgeedge with one NiO4F2 octahedra, and edges with three LiO2F2 tetrahedra. The corner-sharing octahedra tilt angles range from 25–53°. There are a spread of Li–O bond distances ranging from 1.88–2.09 Å. The Li–F bond length is 1.93 Å. In the third Li1+ site, Li1+ is bonded to three O2- and one F1- atom to form distorted LiO3F tetrahedra that share corners with two equivalent NiO4F2 octahedra, corners with six LiO2F2 tetrahedra, an edgeedge with one NiO4F2 octahedra, and edges with three LiO2F2 tetrahedra. The corner-sharing octahedra tilt angles range from 18–57°. There are a spread of Li–O bond distances ranging from 1.89–2.08 Å. The Li–F bond length is 1.98 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to four O2- and two equivalent F1- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.40 Å. There are one shorter (2.43 Å) and one longer (2.62 Å) Li–F bond lengths. Ni2+ is bonded to four O2- and two equivalent F1- atoms to form NiO4F2 octahedra that share corners with twelve LiO2F2 tetrahedra and edges with six LiO2F2 tetrahedra. There are two shorter (2.08 Å) and two longer (2.14 Å) Ni–O bond lengths. Both Ni–F bond lengths are 2.34 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one Ni2+ atom. In the second O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one Ni2+ atom. F1- is bonded in a 7-coordinate geometry to six Li1+ and one Ni2+ atom.
DOI: 10.17188/1690881
title: Materials Data on Li4FeNi3(PO4)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: 10.17188/1690882
title: Materials Data on CdC3NCl3 by Materials Project

description: CdCl2ClC1C2N crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of eight 1-chloromethylaziridine molecules and four CdCl2 ribbons oriented in the (1, 0, 0) direction. In each CdCl2 ribbon, Cd2+ is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. There are a spread of Cd–Cl bond distances ranging from 2.47–2.58 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Cd2+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Cd2+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Cd2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two equivalent Cd2+ atoms.
DOI: 10.17188/1690883
title: Materials Data on Y2AgAu by Materials Project

description: Y2AuAg crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Y2AuAg ribbons oriented in the (1, 0, 0) direction. Y is bonded in a linear geometry to one Au and one Ag atom. The Y–Au bond length is 2.67 Å. The Y–Ag bond length is 2.96 Å. Au is bonded in a linear geometry to two equivalent Y atoms. Ag is bonded in a linear geometry to two equivalent Y atoms.
DOI: 10.17188/1690884
title: Materials Data on RbSe by Materials Project

description: RbSe is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to six equivalent Se1- atoms to form a mixture of corner and edge-sharing RbSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–Se bond lengths are 3.54 Å. Se1- is bonded to six equivalent Rb1+ atoms to form a mixture of corner and edge-sharing SeRb6 octahedra. The corner-sharing octahedral tilt angles are 0°.