cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1653729
title: Materials Data on ThSe(IO7)2 by Materials Project

description: ThSe(O7I)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one ThSe(O7I)2 sheet oriented in the (1, 0, 0) direction. Th is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Th–O bond distances ranging from 2.27–2.71 Å. Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.62–1.72 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Th and one I atom. The O–I bond length is 1.88 Å. In the second O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.27 Å. In the third O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.78 Å. In the fourth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.77 Å. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Th and one Se atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Th and one Se atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.31 Å. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Th and one I atom. The O–I bond length is 1.83 Å. In the ninth O site, O is bonded in a single-bond geometry to one Se atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Th and one I atom. The O–I bond length is 1.81 Å. In the eleventh O site, O is bonded in a distorted single-bond geometry to one Se and one I atom. The O–I bond length is 2.55 Å. In the twelfth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.79 Å. In the thirteenth O site, O is bonded in a water-like geometry to one Th and one O atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Th and one I atom. The O–I bond length is 1.89 Å. There are two inequivalent I sites. In the first I site, I is bonded in a tetrahedral geometry to four O atoms. In the second I site, I is bonded in a 4-coordinate geometry to four O atoms.
DOI: 10.17188/1653730
title: Materials Data on Tb3Pd4 by Materials Project

description: Tb3Pd4 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Tb is bonded in a 9-coordinate geometry to nine Pd atoms. There are a spread of Tb–Pd bond distances ranging from 2.88–3.31 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to six equivalent Tb atoms. In the second Pd site, Pd is bonded in a distorted octahedral geometry to six equivalent Tb atoms. In the third Pd site, Pd is bonded in a 10-coordinate geometry to seven equivalent Tb and three equivalent Pd atoms. There are one shorter (2.89 Å) and two longer (2.99 Å) Pd–Pd bond lengths.
DOI: 10.17188/1653731
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: 10.17188/1653732
title: Materials Data on Rb2Ti(AgS2)2 by Materials Project

description: Rb2Ti(AgS2)2 crystallizes in the tetragonal P4_2/mcm space group. The structure is three-dimensional. Rb1+ is bonded in a body-centered cubic geometry to eight equivalent S2- atoms. There are four shorter (3.50 Å) and four longer (3.74 Å) Rb–S bond lengths. Ti4+ is bonded to four equivalent S2- atoms to form TiS4 tetrahedra that share edges with four equivalent AgS4 tetrahedra. All Ti–S bond lengths are 2.31 Å. Ag1+ is bonded to four equivalent S2- atoms to form AgS4 tetrahedra that share corners with four equivalent AgS4 tetrahedra and edges with two equivalent TiS4 tetrahedra. All Ag–S bond lengths are 2.57 Å. S2- is bonded in a 1-coordinate geometry to four equivalent Rb1+, one Ti4+, and two equivalent Ag1+ atoms.
DOI: 10.17188/1653733
title: Materials Data on LaMg5 by Materials Project

description: Mg5La is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 11-coordinate geometry to nine Mg and two equivalent La atoms. There are a spread of Mg–Mg bond distances ranging from 3.09–3.31 Å. Both Mg–La bond lengths are 3.39 Å. In the second Mg site, Mg is bonded to nine Mg and three equivalent La atoms to form MgLa3Mg9 cuboctahedra that share corners with six equivalent MgLa3Mg9 cuboctahedra, edges with two equivalent LaLa2Mg10 cuboctahedra, faces with two equivalent MgLa3Mg9 cuboctahedra, and faces with five equivalent LaLa2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.22–3.37 Å. All Mg–La bond lengths are 3.49 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg and two equivalent La atoms. There are a spread of Mg–Mg bond distances ranging from 3.12–3.53 Å. Both Mg–La bond lengths are 3.45 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to eleven Mg and one La atom. There are two shorter (3.23 Å) and two longer (3.24 Å) Mg–Mg bond lengths. The Mg–La bond length is 3.36 Å. In the fifth Mg site, Mg is bonded in a 11-coordinate geometry to nine Mg and two equivalent La atoms. Both Mg–Mg bond lengths are 3.23 Å. Both Mg–La bond lengths are 3.39 Å. La is bonded to ten Mg and two equivalent La atoms to form LaLa2Mg10 cuboctahedra that share corners with six equivalent LaLa2Mg10 cuboctahedra, edges with two equivalent MgLa3Mg9 cuboctahedra, faces with two equivalent LaLa2Mg10 cuboctahedra, and faces with five equivalent MgLa3Mg9 cuboctahedra. Both La–La bond lengths are 3.23 Å.
DOI: 10.17188/1653734
title: Materials Data on Sr2La2MnZnO8 by Materials Project

description: Sr2La2MnZnO8 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal P4/mmm 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 2.39–2.77 Å. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.77 Å. Mn4+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.94 Å) and two longer (2.08 Å) Mn–O bond lengths. Zn2+ is bonded to six O2- atoms to form corner-sharing ZnO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.94 Å) and two longer (2.20 Å) Zn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+, one La3+, and one Mn4+ atom to form distorted OSr4LaMn octahedra that share corners with seventeen OSr4Mn2 octahedra, edges with eight OSr4LaMn octahedra, and faces with four equivalent OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the second O2- site, O2- is bonded to one Sr2+, four equivalent La3+, and one Zn2+ atom to form distorted OSrLa4Zn octahedra that share corners with seventeen OSr4Mn2 octahedra, edges with eight OSr4LaMn octahedra, and faces with four equivalent OLa4Zn2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the third O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Mn4+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the fourth O2- site, O2- is bonded to four equivalent La3+ and two equivalent Zn2+ atoms to form a mixture of distorted corner, edge, and face-sharing OLa4Zn2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°.
DOI: 10.17188/1653735
title: Materials Data on Y2Ir2O7 by Materials Project

description: Y2Ir2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.22 Å) and six longer (2.47 Å) Y–O bond lengths. Ir4+ is bonded to six equivalent O2- atoms to form corner-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Ir–O bond lengths are 2.02 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Y3+ and two equivalent Ir4+ atoms to form a mixture of distorted corner and edge-sharing OY2Ir2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Y3+ atoms to form a mixture of corner and edge-sharing OY4 tetrahedra.
DOI: 10.17188/1653736
title: Materials Data on Li3Mn(PO4)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: 10.17188/1653737
title: Materials Data on ZrCrCuS4 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: 10.17188/1653738
title: Materials Data on Mn4CoNi3Ge4 by Materials Project

description: Mn4CoNi3Ge4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Mn sites. In the first Mn site, Mn is bonded in a 5-coordinate geometry to one Co, five Ni, and five Ge atoms. The Mn–Co bond length is 2.77 Å. There are a spread of Mn–Ni bond distances ranging from 2.79–2.87 Å. There are three shorter (2.55 Å) and two longer (2.64 Å) Mn–Ge bond lengths. In the second Mn site, Mn is bonded in a 5-coordinate geometry to one Co, five Ni, and five Ge atoms. The Mn–Co bond length is 2.83 Å. There are three shorter (2.78 Å) and two longer (2.84 Å) Mn–Ni bond lengths. There are three shorter (2.55 Å) and two longer (2.63 Å) Mn–Ge bond lengths. In the third Mn site, Mn is bonded in a 5-coordinate geometry to two equivalent Co, four Ni, and five Ge atoms. Both Mn–Co bond lengths are 2.83 Å. There are a spread of Mn–Ni bond distances ranging from 2.78–2.86 Å. There are a spread of Mn–Ge bond distances ranging from 2.53–2.62 Å. In the fourth Mn site, Mn is bonded in a 5-coordinate geometry to two equivalent Co, four Ni, and five Ge atoms. Both Mn–Co bond lengths are 2.79 Å. There are one shorter (2.78 Å) and three longer (2.84 Å) Mn–Ni bond lengths. There are a spread of Mn–Ge bond distances ranging from 2.52–2.62 Å. Co is bonded to six Mn, two equivalent Ni, and four Ge atoms to form distorted CoMn6Ni2Ge4 cuboctahedra that share edges with two equivalent NiMn6Co2Ge4 cuboctahedra, faces with two equivalent CoMn6Ni2Ge4 cuboctahedra, and faces with two equivalent NiMn6Co2Ge4 cuboctahedra. Both Co–Ni bond lengths are 2.68 Å. There are three shorter (2.32 Å) and one longer (2.37 Å) Co–Ge bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to six Mn, two equivalent Ni, and four Ge atoms. Both Ni–Ni bond lengths are 2.66 Å. There are a spread of Ni–Ge bond distances ranging from 2.33–2.38 Å. In the second Ni site, Ni is bonded to six Mn, two equivalent Co, and four Ge atoms to form distorted NiMn6Co2Ge4 cuboctahedra that share edges with two equivalent CoMn6Ni2Ge4 cuboctahedra, faces with two equivalent CoMn6Ni2Ge4 cuboctahedra, and faces with two equivalent NiMn6Co2Ge4 cuboctahedra. There are three shorter (2.33 Å) and one longer (2.38 Å) Ni–Ge bond lengths. In the third Ni site, Ni is bonded in a 12-coordinate geometry to six Mn, two equivalent Ni, and four Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.34–2.39 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to five Mn, one Co, and three Ni atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to five Mn, one Co, and three Ni atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to five Mn, two equivalent Co, and two Ni atoms. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to five Mn and four Ni atoms.
DOI: 10.17188/1653739
title: Materials Data on Rb2NaPdF6 by Materials Project

description: Rb2NaPdF6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Rb is bonded to twelve F atoms to form RbF12 cuboctahedra that share corners with twelve equivalent RbF12 cuboctahedra, faces with six equivalent RbF12 cuboctahedra, faces with four equivalent NaF6 octahedra, and faces with four equivalent PdF6 octahedra. There are four shorter (3.05 Å) and eight longer (3.12 Å) Rb–F bond lengths. Na is bonded to six F atoms to form NaF6 octahedra that share corners with six equivalent PdF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.28 Å) and four longer (2.32 Å) Na–F bond lengths. Pd is bonded to six F atoms to form PdF6 octahedra that share corners with six equivalent NaF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.00 Å) and two longer (2.22 Å) Pd–F bond lengths. There are two inequivalent F sites. In the first F site, F is bonded in a distorted linear geometry to four equivalent Rb, one Na, and one Pd atom. In the second F site, F is bonded to four equivalent Rb, one Na, and one Pd atom to form a mixture of distorted corner and edge-sharing FRb4NaPd octahedra. The corner-sharing octahedra tilt angles range from 0–1°.
DOI: 10.17188/1653740
title: Materials Data on Fe2PHO5 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: 10.17188/1653741
title: Materials Data on Gd2MgPtO6 by Materials Project

description: MgGd2PtO6 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 PtO6 octahedra. The corner-sharing octahedra tilt angles range from 35–38°. There are four shorter (2.08 Å) and two longer (2.10 Å) Mg–O bond lengths. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.29–2.79 Å. Pt4+ is bonded to six O2- atoms to form PtO6 octahedra that share corners with six equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 35–38°. There are four shorter (2.05 Å) and two longer (2.06 Å) Pt–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mg2+, two equivalent Gd3+, and one Pt4+ atom to form distorted corner-sharing OGd2MgPt trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, three equivalent Gd3+, and one Pt4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, three equivalent Gd3+, and one Pt4+ atom.
DOI: 10.17188/1653742
title: Materials Data on Al2Si2O9 by Materials Project

description: Al2Si2O9 crystallizes in the monoclinic Cc space group. The structure is two-dimensional and consists of four Al2Si2O9 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two SiO4 tetrahedra and edges with three equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.99 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two SiO4 tetrahedra and edges with three equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.99 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO6 octahedra and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO6 octahedra and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Al and one Si atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two Al and one Si atom. In the third O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fourth O site, O is bonded in a water-like geometry to two Al atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to two Si atoms. In the seventh O site, O is bonded in a bent 120 degrees geometry to two Al atoms. In the eighth O site, O is bonded in a water-like geometry to two Al atoms.
DOI: 10.17188/1653743
title: Materials Data on MgVFeS4 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: 10.17188/1653744
title: Materials Data on LiCr4(PO4)3 by Materials Project

description: LiCr4(PO4)3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.68 Å. There are four inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 2.03–2.12 Å. In the second Cr2+ site, Cr2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 2.02–2.14 Å. In the third Cr2+ site, Cr2+ is bonded to five O2- atoms to form CrO5 square pyramids that share corners with five PO4 tetrahedra and edges with two equivalent CrO5 square pyramids. There are a spread of Cr–O bond distances ranging from 2.10–2.27 Å. In the fourth Cr2+ site, Cr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 2.02–2.70 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CrO5 square pyramids. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CrO5 square pyramids. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CrO5 square pyramid. There is three shorter (1.55 Å) and one longer (1.59 Å) P–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two Cr2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Cr2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Cr2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Cr2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cr2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to two Cr2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cr2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr2+ and one P5+ atom.
DOI: 10.17188/1653745
title: Materials Data on Sr4LiTb2(RuO6)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: 10.17188/1653746
title: Materials Data on AlH42C18N6(ClO6)3 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1653747
title: Materials Data on SrCrN2 by Materials Project

description: SrCrN2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Sr–N bond distances ranging from 2.58–2.79 Å. Cr4+ is bonded to four N3- atoms to form a mixture of edge and corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.79–1.86 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 5-coordinate geometry to three equivalent Sr2+ and two equivalent Cr4+ atoms. In the second N3- site, N3- is bonded in a 2-coordinate geometry to one Sr2+ and two equivalent Cr4+ atoms.