cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1722333
title: Materials Data on Yb(ErSe2)2 by Materials Project

description: Yb(ErSe2)2 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Yb2+ is bonded to six Se2- atoms to form YbSe6 octahedra that share corners with six equivalent ErSe6 octahedra, edges with two equivalent YbSe6 octahedra, and edges with six ErSe6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are two shorter (2.93 Å) and four longer (2.97 Å) Yb–Se bond lengths. There are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six Se2- atoms to form ErSe6 octahedra that share corners with six equivalent YbSe6 octahedra, edges with two equivalent YbSe6 octahedra, and edges with six ErSe6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are two shorter (2.81 Å) and four longer (2.88 Å) Er–Se bond lengths. In the second Er3+ site, Er3+ is bonded to six Se2- atoms to form ErSe6 octahedra that share edges with four equivalent YbSe6 octahedra and edges with six ErSe6 octahedra. There are four shorter (2.84 Å) and two longer (2.86 Å) Er–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Yb2+ and three Er3+ atoms to form a mixture of edge and corner-sharing SeYb2Er3 square pyramids. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to one Yb2+ and three Er3+ atoms.
DOI: 10.17188/1722334
title: Materials Data on Mg2Zn by Materials Project

description: Mg2Zn crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to nine Mg and three equivalent Zn atoms to form a mixture of distorted edge, face, and corner-sharing MgMg9Zn3 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.02–3.13 Å. There are two shorter (2.95 Å) and one longer (3.08 Å) Mg–Zn bond lengths. In the second Mg site, Mg is bonded to seven Mg and five equivalent Zn atoms to form distorted MgMg7Zn5 cuboctahedra that share corners with twelve MgMg9Zn3 cuboctahedra, edges with thirteen MgMg9Zn3 cuboctahedra, and faces with twelve MgMg7Zn5 cuboctahedra. There are one shorter (2.90 Å) and two longer (3.11 Å) Mg–Mg bond lengths. There are a spread of Mg–Zn bond distances ranging from 2.96–3.07 Å. Zn is bonded in a 12-coordinate geometry to eight Mg atoms.
DOI: 10.17188/1722335
title: Materials Data on DyTc2 by Materials Project

description: DyTc2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to twelve Tc atoms. There are a spread of Dy–Tc bond distances ranging from 3.15–3.18 Å. There are two inequivalent Tc sites. In the first Tc site, Tc is bonded to six equivalent Dy and six equivalent Tc atoms to form a mixture of edge, face, and corner-sharing TcDy6Tc6 cuboctahedra. All Tc–Tc bond lengths are 2.74 Å. In the second Tc site, Tc is bonded to six equivalent Dy and six Tc atoms to form a mixture of edge, face, and corner-sharing TcDy6Tc6 cuboctahedra. There are two shorter (2.60 Å) and two longer (2.76 Å) Tc–Tc bond lengths.
DOI: 10.17188/1722336
title: Materials Data on RbTl3O5 by Materials Project

description: RbTl3O5 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.78–3.32 Å. There are three inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TlO6 octahedra. The corner-sharing octahedra tilt angles range from 6–59°. There are a spread of Tl–O bond distances ranging from 2.22–2.63 Å. In the second Tl3+ site, Tl3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TlO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Tl–O bond distances ranging from 2.23–2.49 Å. In the third Tl3+ site, Tl3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TlO6 octahedra. The corner-sharing octahedra tilt angles range from 7–59°. There are a spread of Tl–O bond distances ranging from 2.21–2.59 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Rb1+ and three Tl3+ atoms. In the second O2- site, O2- is bonded to six Tl3+ atoms to form OTl6 octahedra that share corners with three equivalent ORbTl3 tetrahedra, edges with four equivalent OTl6 octahedra, and an edgeedge with one ORbTl3 tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Rb1+ and three Tl3+ atoms. In the fourth O2- site, O2- is bonded to one Rb1+ and three Tl3+ atoms to form distorted ORbTl3 tetrahedra that share corners with three equivalent OTl6 octahedra, corners with two equivalent ORbTl3 tetrahedra, and an edgeedge with one OTl6 octahedra. The corner-sharing octahedra tilt angles range from 11–12°. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Tl3+ atoms.
DOI: 10.17188/1722337
title: Materials Data on Gd3Te2NO by Materials Project

description: Gd3NTe2O crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 4-coordinate geometry to one N3-, two equivalent Te2-, and three equivalent O2- atoms. The Gd–N bond length is 2.33 Å. Both Gd–Te bond lengths are 3.50 Å. There are one shorter (2.31 Å) and two longer (2.32 Å) Gd–O bond lengths. In the second Gd3+ site, Gd3+ is bonded in a 3-coordinate geometry to two equivalent N3-, one Te2-, and one O2- atom. Both Gd–N bond lengths are 2.33 Å. The Gd–Te bond length is 3.33 Å. The Gd–O bond length is 2.24 Å. In the third Gd3+ site, Gd3+ is bonded in a distorted single-bond geometry to one N3- and five Te2- atoms. The Gd–N bond length is 2.16 Å. There are a spread of Gd–Te bond distances ranging from 3.10–3.29 Å. N3- is bonded to four Gd3+ atoms to form NGd4 tetrahedra that share a cornercorner with one OGd4 tetrahedra, corners with two equivalent NGd4 tetrahedra, and edges with two equivalent OGd4 tetrahedra. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 2-coordinate geometry to two equivalent Gd3+ atoms. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to six Gd3+ atoms. O2- is bonded to four Gd3+ atoms to form distorted OGd4 tetrahedra that share a cornercorner with one NGd4 tetrahedra, corners with two equivalent OGd4 tetrahedra, edges with two equivalent NGd4 tetrahedra, and edges with two equivalent OGd4 tetrahedra.
DOI: 10.17188/1722339
title: Materials Data on Na4Al3Si3SO16 by Materials Project

description: Na4Al3Si3SO16 crystallizes in the cubic P-43n space group. The structure is three-dimensional. Na is bonded to seven O atoms to form distorted NaO7 hexagonal pyramids that share corners with six equivalent NaO7 hexagonal pyramids, a cornercorner with one SO4 tetrahedra, edges with three equivalent AlO4 tetrahedra, and edges with three equivalent SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.42–2.90 Å. Al is bonded to four equivalent O atoms to form AlO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra and edges with four equivalent NaO7 hexagonal pyramids. All Al–O bond lengths are 1.75 Å. Si is bonded to four equivalent O atoms to form SiO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra and edges with four equivalent NaO7 hexagonal pyramids. All Si–O bond lengths are 1.63 Å. S is bonded to four equivalent O atoms to form SO4 tetrahedra that share corners with four equivalent NaO7 hexagonal pyramids. All S–O bond lengths are 1.49 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Na and one S atom. In the second O site, O is bonded in a 2-coordinate geometry to two equivalent Na, one Al, and one Si atom.
DOI: 10.17188/1722340
title: Materials Data on FePH6(NO2)2 by Materials Project

description: FePH6(NO2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Fe3+ is bonded to two N3- and four O2- atoms to form FeN2O4 octahedra that share corners with four equivalent PO4 tetrahedra. There are one shorter (2.16 Å) and one longer (2.17 Å) Fe–N bond lengths. There are a spread of Fe–O bond distances ranging from 2.00–2.05 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent FeN2O4 octahedra. The corner-sharing octahedra tilt angles range from 35–49°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Fe3+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Fe3+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom.
DOI: 10.17188/1722342
title: Materials Data on ScCuGe by Materials Project

description: ScCuGe crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 9-coordinate geometry to six equivalent Cu and three equivalent Ge atoms. All Sc–Cu bond lengths are 2.96 Å. All Sc–Ge bond lengths are 2.64 Å. In the second Sc site, Sc is bonded in a 9-coordinate geometry to three equivalent Cu and six equivalent Ge atoms. All Sc–Cu bond lengths are 2.80 Å. All Sc–Ge bond lengths are 2.70 Å. Cu is bonded in a 5-coordinate geometry to five Sc atoms. Ge is bonded to four Sc atoms to form a mixture of distorted edge and corner-sharing GeSc4 tetrahedra.
DOI: 10.17188/1722343
title: Materials Data on LiAlFeO4 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: 10.17188/1722344
title: Materials Data on TiV2W by Materials Project

description: TiV2W crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two TiV2W ribbons oriented in the (1, 0, 0) direction. Ti is bonded in a linear geometry to two equivalent V atoms. Both Ti–V bond lengths are 2.14 Å. V is bonded in a linear geometry to one Ti and one W atom. The V–W bond length is 2.29 Å. W is bonded in a linear geometry to two equivalent V atoms.
DOI: 10.17188/1722345
title: Materials Data on YCO4 by Materials Project

description: YCO4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Y is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Y–O bond distances ranging from 2.22–2.83 Å. C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. There are four inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two equivalent Y atoms. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent Y and one C atom. In the third O site, O is bonded in a distorted single-bond geometry to three equivalent Y and one C atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent Y and one C atom.
DOI: 10.17188/1722346
title: Materials Data on Y10Si6B by Materials Project

description: Y10BSi6 crystallizes in the trigonal P-31m space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 6-coordinate geometry to six equivalent Si atoms. All Y–Si bond lengths are 3.07 Å. In the second Y site, Y is bonded in a 6-coordinate geometry to six equivalent Si atoms. All Y–Si bond lengths are 3.07 Å. In the third Y site, Y is bonded in a 1-coordinate geometry to one B and five equivalent Si atoms. The Y–B bond length is 2.57 Å. There are a spread of Y–Si bond distances ranging from 2.95–3.56 Å. B is bonded in an octahedral geometry to six equivalent Y atoms. Si is bonded in a 9-coordinate geometry to nine Y atoms.
DOI: 10.17188/1722347
title: Materials Data on Mn2CrO6 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: 10.17188/1722348
title: Materials Data on NdIn4Ni by Materials Project

description: NdNiIn4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Nd is bonded in a 1-coordinate geometry to two equivalent Ni and thirteen In atoms. Both Nd–Ni bond lengths are 3.44 Å. There are a spread of Nd–In bond distances ranging from 3.24–3.70 Å. Ni is bonded in a 9-coordinate geometry to two equivalent Nd and seven In atoms. There are a spread of Ni–In bond distances ranging from 2.55–2.77 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to four equivalent Nd and six In atoms. There are four shorter (3.15 Å) and two longer (3.18 Å) In–In bond lengths. In the second In site, In is bonded in a 2-coordinate geometry to three equivalent Nd, one Ni, and four equivalent In atoms. In the third In site, In is bonded in a 12-coordinate geometry to three equivalent Nd, three equivalent Ni, and one In atom.
DOI: 10.17188/1722349
title: Materials Data on Li5Mn3O8 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: 10.17188/1722350
title: Materials Data on SrEu3(NiO4)2 by Materials Project

description: SrEu3(NiO4)2 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.73 Å. There are three inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Eu–O bond distances ranging from 2.33–2.73 Å. In the second Eu3+ site, Eu3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Eu–O bond distances ranging from 2.32–2.73 Å. In the third Eu3+ site, Eu3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Eu–O bond distances ranging from 2.34–2.72 Å. There are two inequivalent Ni+2.50+ sites. In the first Ni+2.50+ site, Ni+2.50+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Ni–O bond distances ranging from 1.91–2.18 Å. In the second Ni+2.50+ site, Ni+2.50+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Ni–O bond distances ranging from 1.91–2.12 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to five Eu3+ and one Ni+2.50+ atom to form distorted OEu5Ni octahedra that share corners with seventeen OSrEu3Ni2 octahedra, edges with eight OSrEu4Ni octahedra, and faces with four equivalent OSrEu3Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–52°. In the second O2- site, O2- is bonded to one Sr2+, four Eu3+, and one Ni+2.50+ atom to form distorted OSrEu4Ni octahedra that share corners with seventeen OSrEu3Ni2 octahedra, edges with eight OEu5Ni octahedra, and faces with four equivalent OSrEu3Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the third O2- site, O2- is bonded to two equivalent Sr2+, three Eu3+, and one Ni+2.50+ atom to form distorted OSr2Eu3Ni octahedra that share corners with seventeen OSrEu3Ni2 octahedra, edges with eight OEu5Ni octahedra, and faces with four equivalent OSrEu3Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the fourth O2- site, O2- is bonded to two equivalent Sr2+, three Eu3+, and one Ni+2.50+ atom to form distorted OSr2Eu3Ni octahedra that share corners with seventeen OSrEu3Ni2 octahedra, edges with eight OEu5Ni octahedra, and faces with four equivalent OSrEu3Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the fifth O2- site, O2- is bonded to one Sr2+, three Eu3+, and two Ni+2.50+ atoms to form distorted OSrEu3Ni2 octahedra that share corners with fourteen OEu5Ni octahedra, edges with two equivalent OSrEu3Ni2 octahedra, and faces with eight OEu5Ni octahedra. The corner-sharing octahedra tilt angles range from 3–54°.
DOI: 10.17188/1722351
title: Materials Data on ZnCoP2O7 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: 10.17188/1722352
title: Materials Data on LiTb5Sn3 by Materials Project

description: LiTb5Sn3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Li is bonded to six equivalent Tb atoms to form face-sharing LiTb6 octahedra. All Li–Tb bond lengths are 3.05 Å. There are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 6-coordinate geometry to six equivalent Sn atoms. All Tb–Sn bond lengths are 3.34 Å. In the second Tb site, Tb is bonded in a 7-coordinate geometry to two equivalent Li and five equivalent Sn atoms. There are a spread of Tb–Sn bond distances ranging from 3.13–3.45 Å. Sn is bonded in a 9-coordinate geometry to nine Tb atoms.
DOI: 10.17188/1722353
title: Materials Data on Eu2Ga2GeS7 by Materials Project

description: Eu2Ga2GeS7 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Eu2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Eu–S bond distances ranging from 2.90–3.45 Å. Ga3+ is bonded to four S2- atoms to form distorted GaS4 trigonal pyramids that share corners with two equivalent GeS4 tetrahedra and a cornercorner with one GaS4 trigonal pyramid. There are a spread of Ga–S bond distances ranging from 2.20–2.35 Å. Ge4+ is bonded to four equivalent S2- atoms to form GeS4 tetrahedra that share corners with four equivalent GaS4 trigonal pyramids. All Ge–S bond lengths are 2.25 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Eu2+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SEu3Ga tetrahedra. In the second S2- site, S2- is bonded to two equivalent Eu2+ and two equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing SEu2Ga2 tetrahedra. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Eu2+, one Ga3+, and one Ge4+ atom.
DOI: 10.17188/1722354
title: Materials Data on Mg(BrO3)2 by Materials Project

description: Mg(O3Br)2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two Mg(O3Br)2 ribbons oriented in the (0, 0, 1) direction. Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are two shorter (1.99 Å) and four longer (2.18 Å) Mg–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Mg2+ and one O2- atom. The O–O bond length is 1.29 Å. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one Br5+ atom. The O–Br bond length is 1.76 Å. Br5+ is bonded in a single-bond geometry to one O2- atom.
DOI: 10.17188/1722355
title: Materials Data on LiBiF2 by Materials Project

description: LiBiF2 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Li1+ is bonded in a square co-planar geometry to four equivalent F1- atoms. There is two shorter (1.92 Å) and two longer (1.96 Å) Li–F bond length. Bi1+ is bonded in a linear geometry to two equivalent F1- atoms. Both Bi–F bond lengths are 2.32 Å. F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Bi1+ atom.