cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1725636
title: Materials Data on Dy(ClO2)3 by Materials Project

description: Dy(O2Cl)3 crystallizes in the monoclinic P2/c space group. The structure is two-dimensional and consists of one Dy(O2Cl)3 sheet oriented in the (0, 1, 0) direction. Dy is bonded in an octahedral geometry to six O atoms. There are a spread of Dy–O bond distances ranging from 2.26–2.29 Å. There are three inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Dy and one Cl atom. The O–Cl bond length is 1.56 Å. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Dy and one Cl atom. The O–Cl bond length is 1.70 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one Dy and one Cl atom. The O–Cl bond length is 1.68 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a linear geometry to two O atoms. In the second Cl site, Cl is bonded in a bent 120 degrees geometry to two equivalent O atoms.
DOI: 10.17188/1725637
title: Materials Data on MnCu(PO4)2 by Materials Project

description: MnCu(PO4)2 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.90 Å) and three longer (1.96 Å) Mn–O bond length. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.92 Å) and three longer (2.00 Å) Mn–O bond length. In the third Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.91 Å) and three longer (1.99 Å) Mn–O bond length. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.14 Å) and three longer (2.19 Å) Cu–O bond lengths. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.94 Å) and three longer (2.04 Å) Cu–O bond length. In the third Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.19 Å) and three longer (2.20 Å) Cu–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–48°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–49°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mn4+, one Cu2+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn4+, one Cu2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mn4+, one Cu2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn4+ and one P5+ atom.
DOI: 10.17188/1725638
title: Materials Data on BaCaLu2F10 by Materials Project

description: BaCaLu2F10 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted tetrahedral geometry to four equivalent F1- atoms. All Ba–F bond lengths are 2.73 Å. Ca2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.28 Å) and four longer (2.46 Å) Ca–F bond lengths. Lu3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Lu–F bond distances ranging from 2.14–2.31 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Lu3+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Ca2+ and one Lu3+ atom. In the third F1- site, F1- is bonded to one Ba2+, one Ca2+, and two equivalent Lu3+ atoms to form a mixture of edge and corner-sharing FBaCaLu2 tetrahedra.
DOI: 10.17188/1725639
title: Materials Data on GePbN2 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: 10.17188/1725640
title: Materials Data on Rb7VN4 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: 10.17188/1725641
title: Materials Data on CoBi6(SO8)2 by Materials Project

description: CoBi6(SO8)2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Co4+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with four equivalent SO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.94–2.45 Å. There are three inequivalent Bi4+ sites. In the first Bi4+ site, Bi4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.30 Å. In the second Bi4+ site, Bi4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.52 Å. In the third Bi4+ site, Bi4+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.17–3.00 Å. S2+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 23–31°. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi4+ atoms to form distorted edge-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded to four Bi4+ atoms to form edge-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co4+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Co4+, one Bi4+, and one S2+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Bi4+ and one S2+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Co4+ and two Bi4+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to four Bi4+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to four Bi4+ atoms.
DOI: 10.17188/1725642
title: Materials Data on V6O13 by Materials Project

description: V6O13 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent V+4.33+ sites. In the first V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 0–26°. There are a spread of V–O bond distances ranging from 1.81–2.05 Å. In the second V+4.33+ site, V+4.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.67–2.29 Å. In the third V+4.33+ site, V+4.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.70–2.24 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three V+4.33+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent V+4.33+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.33+ atoms. In the fourth O2- site, O2- is bonded to four V+4.33+ atoms to form a mixture of distorted corner and edge-sharing OV4 tetrahedra. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent V+4.33+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two V+4.33+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two V+4.33+ atoms.
DOI: 10.17188/1725644
title: Materials Data on Y3Co by Materials Project

description: Y3Co is Cementite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Y sites. In the first Y site, Y is bonded in a distorted bent 150 degrees geometry to two Co atoms. There are one shorter (2.67 Å) and one longer (2.81 Å) Y–Co bond lengths. In the second Y site, Y is bonded in a distorted bent 150 degrees geometry to two Co atoms. There are one shorter (2.68 Å) and one longer (2.78 Å) Y–Co bond lengths. In the third Y site, Y is bonded in a distorted bent 150 degrees geometry to two Co atoms. There are one shorter (2.67 Å) and one longer (2.78 Å) Y–Co bond lengths. In the fourth Y site, Y is bonded in a distorted bent 150 degrees geometry to two Co atoms. There are one shorter (2.66 Å) and one longer (2.81 Å) Y–Co bond lengths. In the fifth Y site, Y is bonded in a 2-coordinate geometry to three Co atoms. There are a spread of Y–Co bond distances ranging from 2.79–3.27 Å. In the sixth Y site, Y is bonded in a distorted water-like geometry to three Co atoms. There are a spread of Y–Co bond distances ranging from 2.73–3.49 Å. In the seventh Y site, Y is bonded in a 2-coordinate geometry to three Co atoms. There are a spread of Y–Co bond distances ranging from 2.82–3.39 Å. In the eighth Y site, Y is bonded in a distorted water-like geometry to three Co atoms. There are a spread of Y–Co bond distances ranging from 2.73–3.46 Å. In the ninth Y site, Y is bonded in a 2-coordinate geometry to three Co atoms. There are a spread of Y–Co bond distances ranging from 2.83–3.24 Å. In the tenth Y site, Y is bonded in a distorted water-like geometry to three Co atoms. There are a spread of Y–Co bond distances ranging from 2.75–3.40 Å. In the eleventh Y site, Y is bonded in a 3-coordinate geometry to three Co atoms. There are a spread of Y–Co bond distances ranging from 2.81–3.21 Å. In the twelfth Y site, Y is bonded in a 2-coordinate geometry to three Co atoms. There are a spread of Y–Co bond distances ranging from 2.75–3.33 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded in a 6-coordinate geometry to eight Y atoms. In the second Co site, Co is bonded in a 6-coordinate geometry to eight Y atoms. In the third Co site, Co is bonded in a 6-coordinate geometry to eight Y atoms. In the fourth Co site, Co is bonded in a 6-coordinate geometry to eight Y atoms.
DOI: 10.17188/1725645
title: Materials Data on Sr2(AsIr)3 by Materials Project

description: Sr2(IrAs)3 crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one Sr2(IrAs)3 ribbon oriented in the (0, 0, 1) direction. Sr is bonded in a linear geometry to one Ir and one As atom. The Sr–Ir bond length is 2.92 Å. The Sr–As bond length is 2.91 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a linear geometry to one Sr and one As atom. The Ir–As bond length is 2.23 Å. In the second Ir site, Ir is bonded in a linear geometry to two equivalent As atoms. Both Ir–As bond lengths are 2.25 Å. There are two inequivalent As sites. In the first As site, As is bonded in a linear geometry to one Sr and one Ir atom. In the second As site, As is bonded in a linear geometry to two equivalent Ir atoms.
DOI: 10.17188/1725646
title: Materials Data on Tb2Mg5Ag by Materials Project

description: Mg5Tb2Ag crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 8-coordinate geometry to one Mg, four equivalent Tb, and three equivalent Ag atoms. The Mg–Mg bond length is 3.17 Å. There are one shorter (3.09 Å) and three longer (3.15 Å) Mg–Tb bond lengths. All Mg–Ag bond lengths are 3.10 Å. In the second Mg site, Mg is bonded in a 8-coordinate geometry to three equivalent Mg, four equivalent Tb, and one Ag atom. All Mg–Mg bond lengths are 3.14 Å. There are three shorter (3.08 Å) and one longer (3.13 Å) Mg–Tb bond lengths. The Mg–Ag bond length is 3.04 Å. In the third Mg site, Mg is bonded in a 8-coordinate geometry to eight Mg and six equivalent Tb atoms. All Mg–Tb bond lengths are 3.57 Å. Tb is bonded in a distorted body-centered cubic geometry to eleven Mg atoms. Ag is bonded in a distorted body-centered cubic geometry to eight Mg atoms.
DOI: 10.17188/1725647
title: Materials Data on Li3VCr3O8 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: 10.17188/1725648
title: Materials Data on Ce3PrO8 by Materials Project

description: PrCe3O8 is Fluorite-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pr4+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Pr–O bond lengths are 2.45 Å. There are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ce–O bond lengths are 2.37 Å. In the second Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ce–O bond lengths are 2.37 Å. O2- is bonded to one Pr4+ and three Ce4+ atoms to form a mixture of corner and edge-sharing OCe3Pr tetrahedra.
DOI: 10.17188/1725649
title: Materials Data on NaPrTi2O6 by Materials Project

description: NaPrTi2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Na1+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.92 Å. Pr3+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.39–2.78 Å. Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–24°. There are a spread of Ti–O bond distances ranging from 1.96–1.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two equivalent Pr3+, and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, one Pr3+, and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, one Pr3+, and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Pr3+, and two equivalent Ti4+ atoms.
DOI: 10.17188/1725650
title: Materials Data on LiCoP2O7 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: 10.17188/1725651
title: Materials Data on WOF4 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: 10.17188/1725652
title: Materials Data on Tm6Ni2Sn by Materials Project

description: Tm6Ni2Sn crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Tm sites. In the first Tm site, Tm is bonded in a distorted rectangular see-saw-like geometry to two Ni and two Sn atoms. There are one shorter (2.72 Å) and one longer (3.11 Å) Tm–Ni bond lengths. There are one shorter (3.04 Å) and one longer (3.31 Å) Tm–Sn bond lengths. In the second Tm site, Tm is bonded in a 4-coordinate geometry to three Ni and one Sn atom. There are one shorter (2.67 Å) and two longer (2.85 Å) Tm–Ni bond lengths. The Tm–Sn bond length is 3.33 Å. In the third Tm site, Tm is bonded in a 5-coordinate geometry to three Ni and two Sn atoms. There are two shorter (2.85 Å) and one longer (3.18 Å) Tm–Ni bond lengths. There are one shorter (3.23 Å) and one longer (3.56 Å) Tm–Sn bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 2-coordinate geometry to eight Tm atoms. In the second Ni site, Ni is bonded in a 9-coordinate geometry to eight Tm and one Ni atom. The Ni–Ni bond length is 2.57 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a body-centered cubic geometry to eight Tm atoms. In the second Sn site, Sn is bonded in a cuboctahedral geometry to twelve Tm atoms.
DOI: 10.17188/1725653
title: Materials Data on La11Mn12O36 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: 10.17188/1725654
title: Materials Data on MgCrMoS4 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: 10.17188/1725655
title: Materials Data on Cu3NF3 by Materials Project

description: Cu3NF3 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cu2+ is bonded to two equivalent N3- and four equivalent F1- atoms to form a mixture of edge and corner-sharing CuN2F4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Cu–N bond lengths are 2.10 Å. All Cu–F bond lengths are 2.10 Å. N3- is bonded to six equivalent Cu2+ atoms to form corner-sharing NCu6 octahedra. The corner-sharing octahedral tilt angles are 0°. F1- is bonded in a square co-planar geometry to four equivalent Cu2+ atoms.
DOI: 10.17188/1725656
title: Materials Data on Hf2NiIr by Materials Project

description: Hf2IrNi is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded in a body-centered cubic geometry to four equivalent Ir and four equivalent Ni atoms. All Hf–Ir bond lengths are 2.80 Å. All Hf–Ni bond lengths are 2.80 Å. Ir is bonded in a body-centered cubic geometry to eight equivalent Hf atoms. Ni is bonded in a body-centered cubic geometry to eight equivalent Hf atoms.
DOI: 10.17188/1725657
title: Materials Data on Nb2Co4O9 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: 10.17188/1726282
title: Materials Data on LiMnO2 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: 10.17188/1726283
title: Materials Data on S5N2O2F by Materials Project

description: N2S3S2O2F crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight N2S3 clusters and eight S2O2F clusters. In each N2S3 cluster, there are two inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a bent 120 degrees geometry to two S+0.20- atoms. There is one shorter (1.59 Å) and one longer (1.60 Å) N–S bond length. In the second N3+ site, N3+ is bonded in a bent 120 degrees geometry to two S+0.20- atoms. There is one shorter (1.58 Å) and one longer (1.59 Å) N–S bond length. There are three inequivalent S+0.20- sites. In the first S+0.20- site, S+0.20- is bonded in a water-like geometry to two N3+ atoms. In the second S+0.20- site, S+0.20- is bonded in a distorted single-bond geometry to one N3+ atom. In the third S+0.20- site, S+0.20- is bonded in a 1-coordinate geometry to one N3+ atom. In each S2O2F cluster, there are two inequivalent S+0.20- sites. In the first S+0.20- site, S+0.20- is bonded in a distorted trigonal non-coplanar geometry to one S+0.20-, two O2-, and one F1- atom. The S–S bond length is 1.93 Å. Both S–O bond lengths are 1.45 Å. The S–F bond length is 1.76 Å. In the second S+0.20- site, S+0.20- is bonded in a distorted single-bond geometry to one S+0.20- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S+0.20- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S+0.20- atom. F1- is bonded in a distorted single-bond geometry to one S+0.20- atom.
DOI: 10.17188/1726284
title: Materials Data on Mg2Sb by Materials Project

description: Mg2Sb crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted water-like geometry to two equivalent Mg and four equivalent Sb atoms. Both Mg–Mg bond lengths are 3.24 Å. There are two shorter (3.08 Å) and two longer (3.45 Å) Mg–Sb bond lengths. In the second Mg site, Mg is bonded to six equivalent Mg and six equivalent Sb atoms to form a mixture of distorted edge and corner-sharing MgMg6Sb6 cuboctahedra. All Mg–Sb bond lengths are 3.26 Å. Sb is bonded in a 12-coordinate geometry to nine Mg and three equivalent Sb atoms. All Sb–Sb bond lengths are 3.28 Å.