cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1672702
title: Materials Data on Gd2MgIrO6 by Materials Project

description: MgGd2IrO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 35–37°. There are a spread of Mg–O bond distances ranging from 2.06–2.10 Å. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.29–2.75 Å. Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 35–37°. There are two shorter (2.03 Å) and four longer (2.05 Å) Ir–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, three equivalent Gd3+, and one Ir4+ atom. In the second O2- site, O2- is bonded to one Mg2+, two equivalent Gd3+, and one Ir4+ atom to form distorted corner-sharing OGd2MgIr trigonal pyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, three equivalent Gd3+, and one Ir4+ atom.
DOI: 10.17188/1672703
title: Materials Data on Pr2Sb3Pd by Materials Project

description: (PrSb)2PdSb crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one antimony molecule, one palladium molecule, and two PrSb clusters. In each PrSb cluster, Pr3+ is bonded in a single-bond geometry to one Sb+2.67- atom. The Pr–Sb bond length is 2.72 Å. Sb+2.67- is bonded in a single-bond geometry to one Pr3+ atom.
DOI: 10.17188/1672705
title: Materials Data on SrCa2(TeO3)3 by Materials Project

description: SrCa2(TeO3)3 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.78 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted edge-sharing CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.36–2.68 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.26–2.60 Å. There are three inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.72 Å. In the second Te4+ site, Te4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.88 Å) and one longer (1.89 Å) Te–O bond length. In the third Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.89 Å) and two longer (1.90 Å) Te–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one Ca2+, and one Te4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Sr2+, two Ca2+, and one Te4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and two Te4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Ca2+, and one Te4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one Te4+ atom. In the seventh O2- site, O2- is bonded to one Sr2+, two Ca2+, and one Te4+ atom to form distorted corner-sharing OSrCa2Te trigonal pyramids. In the eighth O2- site, O2- is bonded to two equivalent Sr2+, one Ca2+, and one Te4+ atom to form distorted OSr2CaTe tetrahedra that share corners with two equivalent OSr2CaTe tetrahedra and corners with three equivalent OSrCa2Te trigonal pyramids. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Te4+ atom.
DOI: 10.17188/1672706
title: Materials Data on MnInCuS4 by Materials Project

description: MnCuInS4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Mn3+ is bonded to four S2- atoms to form MnS4 tetrahedra that share corners with two equivalent MnS4 tetrahedra, corners with two equivalent InS4 tetrahedra, and corners with four equivalent CuS4 tetrahedra. There are a spread of Mn–S bond distances ranging from 2.14–2.28 Å. Cu2+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent CuS4 tetrahedra, corners with four equivalent MnS4 tetrahedra, and corners with four equivalent InS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.23–2.34 Å. In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with two equivalent MnS4 tetrahedra, corners with two equivalent InS4 tetrahedra, and corners with four equivalent CuS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.47–2.56 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to two equivalent Mn3+ and one Cu2+ atom. In the second S2- site, S2- is bonded in a water-like geometry to one Mn3+ and one In3+ atom. In the third S2- site, S2- is bonded to one Mn3+, two equivalent Cu2+, and one In3+ atom to form corner-sharing SMnInCu2 tetrahedra. In the fourth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Cu2+ and two equivalent In3+ atoms.
DOI: 10.17188/1672707
title: Materials Data on DyMnO3 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: 10.17188/1672711
title: Materials Data on La4NiO8 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: 10.17188/1672712
title: Materials Data on Li2Fe2C2O7 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: 10.17188/1672713
title: Materials Data on CaLa4Ni3WO12 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: 10.17188/1672714
title: Materials Data on Sr3(AuN2)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: 10.17188/1672715
title: Materials Data on CsLiN2 by Materials Project

description: LiCsN2 is I4/mcm-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight equivalent N1- atoms. There are a spread of Cs–N bond distances ranging from 3.22–3.57 Å. Li1+ is bonded to four equivalent N1- atoms to form distorted edge-sharing LiN4 tetrahedra. There are two shorter (2.01 Å) and two longer (2.05 Å) Li–N bond lengths. N1- is bonded in a 2-coordinate geometry to four equivalent Cs1+ and two equivalent Li1+ atoms.
DOI: 10.17188/1672716
title: Materials Data on NaPO4 by Materials Project

description: NaPO4 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with four PO4 tetrahedra and a faceface with one NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.35–2.51 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.32–2.52 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four equivalent NaO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–53°. There is two shorter (1.50 Å) and two longer (1.64 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent NaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two equivalent P atoms. In the second O site, O is bonded in a 1-coordinate geometry to two equivalent Na and one P atom. In the third O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the fourth O site, O is bonded in a 3-coordinate geometry to two Na and one P atom. In the fifth O site, O is bonded in an L-shaped geometry to two Na atoms. In the sixth O site, O is bonded in a 3-coordinate geometry to two Na and one P atom. In the seventh O site, O is bonded in an L-shaped geometry to two equivalent Na atoms.
DOI: 10.17188/1672717
title: Materials Data on Gd2PdRh by Materials Project

description: Gd2RhPd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Gd is bonded in a body-centered cubic geometry to four equivalent Rh and four equivalent Pd atoms. All Gd–Rh bond lengths are 3.04 Å. All Gd–Pd bond lengths are 3.04 Å. Rh is bonded in a body-centered cubic geometry to eight equivalent Gd atoms. Pd is bonded in a body-centered cubic geometry to eight equivalent Gd atoms.
DOI: 10.17188/1672718
title: Materials Data on Mn3O4 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: 10.17188/1672719
title: Materials Data on FePO6 by Materials Project

description: FePO4O2 is High (Orthorhombic) Tridymite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four hydrogen peroxide molecules and one FePO4 framework. In the FePO4 framework, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.88–1.90 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four equivalent FeO4 tetrahedra. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a linear geometry to one Fe and one P atom. In the second O site, O is bonded in a linear geometry to one Fe and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom.
DOI: 10.17188/1672720
title: Materials Data on Zn3Mo3O8 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: 10.17188/1672722
title: Materials Data on Y2(Al3Ir)3 by Materials Project

description: Y2(IrAl3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Y is bonded in a 11-coordinate geometry to six Ir and eleven Al atoms. There are a spread of Y–Ir bond distances ranging from 3.43–3.47 Å. There are a spread of Y–Al bond distances ranging from 3.06–3.16 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to four equivalent Y and eight Al atoms. There are a spread of Ir–Al bond distances ranging from 2.57–2.63 Å. In the second Ir site, Ir is bonded in a 8-coordinate geometry to four equivalent Y and eight Al atoms. There are a spread of Ir–Al bond distances ranging from 2.57–2.62 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two equivalent Y and two equivalent Ir atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Y and three Ir atoms. In the third Al site, Al is bonded in a 3-coordinate geometry to two equivalent Y and three Ir atoms. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Y and two equivalent Ir atoms.
DOI: 10.17188/1672723
title: Materials Data on Na2MgAs2 by Materials Project

description: Na2MgAs2 crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Na2MgAs2 cluster. Na1+ is bonded in a single-bond geometry to one As2- atom. The Na–As bond length is 2.79 Å. Mg2+ is bonded in a linear geometry to two equivalent As2- atoms. Both Mg–As bond lengths are 2.50 Å. As2- is bonded in a linear geometry to one Na1+ and one Mg2+ atom.
DOI: 10.17188/1672724
title: Materials Data on Y2BiO2 by Materials Project

description: Y2BiO2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Y is bonded in a 4-coordinate geometry to four equivalent Bi and four equivalent O atoms. All Y–Bi bond lengths are 3.60 Å. All Y–O bond lengths are 2.25 Å. Bi is bonded in a body-centered cubic geometry to eight equivalent Y atoms. O is bonded to four equivalent Y atoms to form a mixture of edge and corner-sharing OY4 tetrahedra.
DOI: 10.17188/1672725
title: Materials Data on TbGaCo by Materials Project

description: TbCoGa crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tb is bonded in a 11-coordinate geometry to five equivalent Co and six equivalent Ga atoms. There are a spread of Tb–Co bond distances ranging from 2.87–3.10 Å. There are a spread of Tb–Ga bond distances ranging from 3.02–3.11 Å. Co is bonded in a 9-coordinate geometry to five equivalent Tb and four equivalent Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.51–2.59 Å. Ga is bonded in a 10-coordinate geometry to six equivalent Tb and four equivalent Co atoms.
DOI: 10.17188/1672726
title: Materials Data on Tb3Zn11 by Materials Project

description: Tb3Zn11 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded to twelve Zn atoms to form distorted TbZn12 cuboctahedra that share edges with two equivalent ZnTb4Zn8 cuboctahedra and faces with two equivalent TbZn12 cuboctahedra. There are four shorter (3.05 Å) and eight longer (3.28 Å) Tb–Zn bond lengths. In the second Tb site, Tb is bonded in a 12-coordinate geometry to sixteen Zn atoms. There are a spread of Tb–Zn bond distances ranging from 3.07–3.48 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded to four equivalent Tb and eight Zn atoms to form distorted ZnTb4Zn8 cuboctahedra that share edges with two equivalent TbZn12 cuboctahedra and faces with two equivalent ZnTb4Zn8 cuboctahedra. There are four shorter (2.63 Å) and four longer (2.74 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded in a 12-coordinate geometry to two equivalent Tb and eight Zn atoms. There are two shorter (2.60 Å) and four longer (2.87 Å) Zn–Zn bond lengths. In the third Zn site, Zn is bonded in a 10-coordinate geometry to five Tb and five Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.48–2.73 Å. In the fourth Zn site, Zn is bonded in a 10-coordinate geometry to four Tb and six Zn atoms.
DOI: 10.17188/1672727
title: Materials Data on K2NdI5 by Materials Project

description: K2NdI5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of K–I bond distances ranging from 3.60–3.87 Å. Nd3+ is bonded to seven I1- atoms to form distorted edge-sharing NdI7 pentagonal bipyramids. There are a spread of Nd–I bond distances ranging from 3.19–3.27 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Nd3+ atom. In the second I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Nd3+ atoms. In the third I1- site, I1- is bonded to four equivalent K1+ and one Nd3+ atom to form a mixture of distorted corner, edge, and face-sharing IK4Nd trigonal bipyramids. In the fourth I1- site, I1- is bonded to four equivalent K1+ and one Nd3+ atom to form a mixture of distorted corner, edge, and face-sharing IK4Nd trigonal bipyramids.
DOI: 10.17188/1672728
title: Materials Data on Sr4CaMn2Ga2O11 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: 10.17188/1672729
title: Materials Data on LiMnF3 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: 10.17188/1672730
title: Materials Data on Rb2TiAuF6 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: 10.17188/1672731
title: Materials Data on Lu2Co17 by Materials Project

description: Lu2Co17 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 12-coordinate geometry to eighteen Co atoms. There are a spread of Lu–Co bond distances ranging from 2.90–3.23 Å. In the second Lu site, Lu is bonded in a 2-coordinate geometry to twenty Co atoms. There are a spread of Lu–Co bond distances ranging from 2.88–3.12 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded in a 2-coordinate geometry to one Lu and thirteen Co atoms. There are a spread of Co–Co bond distances ranging from 2.31–2.67 Å. In the second Co site, Co is bonded to two equivalent Lu and ten Co atoms to form CoLu2Co10 cuboctahedra that share corners with fourteen CoLu2Co10 cuboctahedra, edges with six equivalent CoLu3Co9 cuboctahedra, and faces with ten CoLu2Co10 cuboctahedra. All Co–Co bond lengths are 2.39 Å. In the third Co site, Co is bonded in a 12-coordinate geometry to two Lu and ten Co atoms. There are a spread of Co–Co bond distances ranging from 2.33–2.51 Å. In the fourth Co site, Co is bonded to three Lu and nine Co atoms to form a mixture of distorted face, edge, and corner-sharing CoLu3Co9 cuboctahedra. Both Co–Co bond lengths are 2.40 Å.
DOI: 10.17188/1672732
title: Materials Data on YTl5Co2(NO2)12 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: 10.17188/1672734
title: Materials Data on Ba2LaPaO6 by Materials Project

description: Ba2PaLaO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent PaO6 octahedra, and faces with four equivalent LaO6 octahedra. All Ba–O bond lengths are 3.22 Å. Pa5+ is bonded to six equivalent O2- atoms to form PaO6 octahedra that share corners with six equivalent LaO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pa–O bond lengths are 2.18 Å. La3+ is bonded to six equivalent O2- atoms to form LaO6 octahedra that share corners with six equivalent PaO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All La–O bond lengths are 2.37 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Pa5+, and one La3+ atom.
DOI: 10.17188/1672735
title: Materials Data on CaMg6Ga by Materials Project

description: CaMg6Ga crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ca is bonded to ten Mg and two equivalent Ga atoms to form CaMg10Ga2 cuboctahedra that share corners with six equivalent CaMg10Ga2 cuboctahedra, edges with four equivalent MgCa2Mg10 cuboctahedra, faces with two equivalent CaMg10Ga2 cuboctahedra, and faces with eight MgCa2Mg10 cuboctahedra. There are a spread of Ca–Mg bond distances ranging from 3.23–3.33 Å. Both Ca–Ga bond lengths are 3.19 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Ca, eight Mg, and two equivalent Ga atoms. There are a spread of Mg–Mg bond distances ranging from 3.16–3.22 Å. There are one shorter (3.19 Å) and one longer (3.43 Å) Mg–Ga bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Ca, eight Mg, and two equivalent Ga atoms. There are a spread of Mg–Mg bond distances ranging from 3.06–3.42 Å. Both Mg–Ga bond lengths are 3.13 Å. In the third Mg site, Mg is bonded to two equivalent Ca and ten Mg atoms to form distorted MgCa2Mg10 cuboctahedra that share corners with ten MgCa2Mg10 cuboctahedra, edges with two equivalent MgMg10Ga2 cuboctahedra, edges with four equivalent CaMg10Ga2 cuboctahedra, faces with two equivalent CaMg10Ga2 cuboctahedra, and faces with four MgCa2Mg10 cuboctahedra. Both Mg–Mg bond lengths are 3.19 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Ga atoms to form distorted MgMg10Ga2 cuboctahedra that share corners with ten MgCa2Mg10 cuboctahedra, edges with two equivalent MgCa2Mg10 cuboctahedra, faces with four MgCa2Mg10 cuboctahedra, and faces with six equivalent CaMg10Ga2 cuboctahedra. Both Mg–Ga bond lengths are 3.23 Å. Ga is bonded in a 10-coordinate geometry to two equivalent Ca and ten Mg atoms.
DOI: 10.17188/1672736
title: Materials Data on HoMoClO4 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