cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1726569
title: Materials Data on Ba2LuUO6 by Materials Project

description: Ba2ULuO6 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 UO6 octahedra, and faces with four equivalent LuO6 octahedra. All Ba–O bond lengths are 3.08 Å. U5+ is bonded to six equivalent O2- atoms to form UO6 octahedra that share corners with six equivalent LuO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All U–O bond lengths are 2.16 Å. Lu3+ is bonded to six equivalent O2- atoms to form LuO6 octahedra that share corners with six equivalent UO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Lu–O bond lengths are 2.20 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one U5+, and one Lu3+ atom.
DOI: 10.17188/1726570
title: Materials Data on MnSe3O8 by Materials Project

description: MnSe3O8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.90–2.00 Å. There are three inequivalent Se+4.67+ sites. In the first Se+4.67+ site, Se+4.67+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.84 Å. In the second Se+4.67+ site, Se+4.67+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.72 Å) and one longer (1.83 Å) Se–O bond length. In the third Se+4.67+ site, Se+4.67+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.66–1.81 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one Se+4.67+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one Se+4.67+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Se+4.67+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two Se+4.67+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one Se+4.67+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one Se+4.67+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one Se+4.67+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one Se+4.67+ atom.
DOI: 10.17188/1726571
title: Materials Data on MgO2 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: 10.17188/1726572
title: Materials Data on Y2Ni12As7 by Materials Project

description: Y2Ni12As7 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six equivalent As3- atoms to form distorted YAs6 pentagonal pyramids that share corners with six equivalent NiAs5 square pyramids, corners with twelve NiAs4 tetrahedra, edges with twelve NiAs4 tetrahedra, and faces with two equivalent YAs6 pentagonal pyramids. All Y–As bond lengths are 2.98 Å. In the second Y3+ site, Y3+ is bonded to six equivalent As3- atoms to form distorted YAs6 pentagonal pyramids that share corners with six equivalent NiAs5 square pyramids, corners with twelve NiAs4 tetrahedra, edges with three equivalent NiAs5 square pyramids, edges with nine NiAs4 tetrahedra, and faces with two equivalent YAs6 pentagonal pyramids. All Y–As bond lengths are 2.97 Å. There are four inequivalent Ni+1.25+ sites. In the first Ni+1.25+ site, Ni+1.25+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with two equivalent YAs6 pentagonal pyramids, corners with two equivalent NiAs5 square pyramids, corners with twelve NiAs4 tetrahedra, edges with three YAs6 pentagonal pyramids, edges with two equivalent NiAs5 square pyramids, and edges with three NiAs4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.33–2.40 Å. In the second Ni+1.25+ site, Ni+1.25+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with four YAs6 pentagonal pyramids, corners with two equivalent NiAs5 square pyramids, corners with ten NiAs4 tetrahedra, an edgeedge with one YAs6 pentagonal pyramid, edges with four equivalent NiAs5 square pyramids, and edges with three NiAs4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.26–2.39 Å. In the third Ni+1.25+ site, Ni+1.25+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with two equivalent YAs6 pentagonal pyramids, corners with four equivalent NiAs5 square pyramids, corners with ten NiAs4 tetrahedra, edges with three YAs6 pentagonal pyramids, an edgeedge with one NiAs5 square pyramid, and edges with four NiAs4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.36–2.43 Å. In the fourth Ni+1.25+ site, Ni+1.25+ is bonded to five As3- atoms to form distorted NiAs5 square pyramids that share corners with four YAs6 pentagonal pyramids, corners with four equivalent NiAs5 square pyramids, corners with eight NiAs4 tetrahedra, an edgeedge with one YAs6 pentagonal pyramid, edges with four equivalent NiAs5 square pyramids, and edges with seven NiAs4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.42–2.63 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 9-coordinate geometry to two equivalent Y3+ and seven Ni+1.25+ atoms. In the second As3- site, As3- is bonded in a 9-coordinate geometry to two equivalent Y3+ and seven Ni+1.25+ atoms. In the third As3- site, As3- is bonded in a 9-coordinate geometry to nine Ni+1.25+ atoms.
DOI: 10.17188/1726573
title: Materials Data on USiOs2C by Materials Project

description: UOs2SiC crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. U4+ is bonded in a 4-coordinate geometry to four equivalent C4- atoms. All U–C bond lengths are 2.67 Å. Os2- is bonded in a 4-coordinate geometry to three equivalent Si4+ and one C4- atom. There are one shorter (2.45 Å) and two longer (2.47 Å) Os–Si bond lengths. The Os–C bond length is 1.90 Å. Si4+ is bonded in a 6-coordinate geometry to six equivalent Os2- atoms. C4- is bonded to four equivalent U4+ and two equivalent Os2- atoms to form a mixture of edge and corner-sharing CU4Os2 octahedra. The corner-sharing octahedral tilt angles are 26°.
DOI: 10.17188/1726574
title: Materials Data on MgFe2O5 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: 10.17188/1726575
title: Materials Data on SrZrCdH8(C4O11)2 by Materials Project

description: SrZrCdH8(C2O5)4O2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional and consists of four water molecules and one SrZrCdH8(C2O5)4 framework. In the SrZrCdH8(C2O5)4 framework, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–2.69 Å. Zr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.21–2.26 Å. Cd2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.38 Å) and four longer (2.53 Å) Cd–O bond lengths. There are four inequivalent C+3.75+ sites. In the first C+3.75+ site, C+3.75+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the second C+3.75+ site, C+3.75+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the third C+3.75+ site, C+3.75+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the fourth C+3.75+ site, C+3.75+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, one Cd2+, and one C+3.75+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, one Cd2+, and one C+3.75+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one C+3.75+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one C+3.75+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Sr2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Sr2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Zr2+ and one C+3.75+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zr2+ and one C+3.75+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zr2+ and one C+3.75+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zr2+ and one C+3.75+ atom.
DOI: 10.17188/1726576
title: Materials Data on MnCo3O8 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: 10.17188/1726577
title: Materials Data on SrZnNi(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: 10.17188/1726578
title: Materials Data on CaYAl3O7 by Materials Project

description: CaYAl3O7 crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.92 Å. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.32–2.85 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is two shorter (1.76 Å) and two longer (1.77 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.77 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.78 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Al3+ atoms to form distorted corner-sharing OCa2Al2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Y3+ and two equivalent Al3+ atoms to form a mixture of distorted edge and corner-sharing OY2Al2 tetrahedra. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Y3+, and two Al3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Y3+, and two Al3+ atoms. In the fifth O2- site, O2- is bonded to one Ca2+, two equivalent Y3+, and one Al3+ atom to form distorted OCaY2Al tetrahedra that share corners with two OCa2Al2 tetrahedra and edges with two OY2Al2 tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Y3+, and one Al3+ atom.
DOI: 10.17188/1726581
title: Materials Data on Cs12Sn2Bi6O by Materials Project

description: Cs12Sn2Bi6O crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 10-coordinate geometry to two equivalent Cs, two equivalent Sn, and six equivalent Bi atoms. There are one shorter (4.02 Å) and one longer (4.03 Å) Cs–Cs bond lengths. There are one shorter (4.31 Å) and one longer (4.32 Å) Cs–Sn bond lengths. There are a spread of Cs–Bi bond distances ranging from 4.34–4.42 Å. In the second Cs site, Cs is bonded in a distorted single-bond geometry to four equivalent Bi and one O atom. There are a spread of Cs–Bi bond distances ranging from 3.92–4.33 Å. The Cs–O bond length is 3.01 Å. Sn is bonded in a distorted trigonal planar geometry to six equivalent Cs and three equivalent Bi atoms. All Sn–Bi bond lengths are 2.88 Å. Bi is bonded in a 11-coordinate geometry to ten Cs and one Sn atom. O is bonded in an octahedral geometry to six equivalent Cs atoms.
DOI: 10.17188/1726582
title: Materials Data on Na2In2GeSe6 by Materials Project

description: Na2In2GeSe6 is Chalcostibite-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five Se2- atoms to form distorted NaSe5 trigonal bipyramids that share a cornercorner with one GeSe4 tetrahedra, corners with seven InSe4 tetrahedra, corners with three equivalent NaSe4 trigonal pyramids, and an edgeedge with one GeSe4 tetrahedra. There are a spread of Na–Se bond distances ranging from 2.94–3.31 Å. In the second Na1+ site, Na1+ is bonded to four Se2- atoms to form distorted NaSe4 trigonal pyramids that share corners with two equivalent GeSe4 tetrahedra, corners with six InSe4 tetrahedra, and corners with three equivalent NaSe5 trigonal bipyramids. There are a spread of Na–Se bond distances ranging from 2.91–3.25 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two equivalent InSe4 tetrahedra, corners with two equivalent GeSe4 tetrahedra, corners with three equivalent NaSe5 trigonal bipyramids, and corners with three equivalent NaSe4 trigonal pyramids. There are a spread of In–Se bond distances ranging from 2.63–2.66 Å. In the second In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two equivalent InSe4 tetrahedra, corners with two equivalent GeSe4 tetrahedra, corners with four equivalent NaSe5 trigonal bipyramids, and corners with three equivalent NaSe4 trigonal pyramids. There are a spread of In–Se bond distances ranging from 2.61–2.67 Å. Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share corners with four InSe4 tetrahedra, a cornercorner with one NaSe5 trigonal bipyramid, corners with two equivalent NaSe4 trigonal pyramids, and an edgeedge with one NaSe5 trigonal bipyramid. There are a spread of Ge–Se bond distances ranging from 2.37–2.41 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Na1+, one In3+, and one Ge4+ atom. In the second Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one In3+, and one Ge4+ atom. In the third Se2- site, Se2- is bonded to two Na1+ and two In3+ atoms to form SeNa2In2 tetrahedra that share corners with four equivalent SeNa2In2 tetrahedra and corners with three equivalent SeNa2InGe trigonal pyramids. In the fourth Se2- site, Se2- is bonded to two Na1+ and two In3+ atoms to form SeNa2In2 tetrahedra that share corners with four equivalent SeNa2In2 tetrahedra and corners with three equivalent SeNa2InGe trigonal pyramids. In the fifth Se2- site, Se2- is bonded to two Na1+, one In3+, and one Ge4+ atom to form distorted corner-sharing SeNa2InGe trigonal pyramids. In the sixth Se2- site, Se2- is bonded in a distorted T-shaped geometry to one Na1+, one In3+, and one Ge4+ atom.
DOI: 10.17188/1726583
title: Materials Data on Sr2AgBi by Materials Project

description: Sr2AgBi crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Sr2AgBi ribbons oriented in the (1, 0, 0) direction. Sr is bonded in a linear geometry to one Ag and one Bi atom. The Sr–Ag bond length is 3.16 Å. The Sr–Bi bond length is 2.97 Å. Ag is bonded in a linear geometry to two equivalent Sr atoms. Bi is bonded in a linear geometry to two equivalent Sr atoms.
DOI: 10.17188/1726585
title: Materials Data on Co2OF3 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: 10.17188/1726586
title: Materials Data on GaCu3 by Materials Project

description: Cu3Ga is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cu is bonded to eight equivalent Cu and four equivalent Ga atoms to form CuGa4Cu8 cuboctahedra that share corners with twelve equivalent CuGa4Cu8 cuboctahedra, edges with eight equivalent GaCu12 cuboctahedra, edges with sixteen equivalent CuGa4Cu8 cuboctahedra, faces with four equivalent GaCu12 cuboctahedra, and faces with fourteen equivalent CuGa4Cu8 cuboctahedra. All Cu–Cu bond lengths are 2.61 Å. All Cu–Ga bond lengths are 2.61 Å. Ga is bonded to twelve equivalent Cu atoms to form GaCu12 cuboctahedra that share corners with twelve equivalent GaCu12 cuboctahedra, edges with twenty-four equivalent CuGa4Cu8 cuboctahedra, faces with six equivalent GaCu12 cuboctahedra, and faces with twelve equivalent CuGa4Cu8 cuboctahedra.
DOI: 10.17188/1726587
title: Materials Data on DyMgVS4 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: 10.17188/1726588
title: Materials Data on Mn2V2O7 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: 10.17188/1726589
title: Materials Data on CrCoN2 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: 10.17188/1726590
title: Materials Data on Th2PSe2 by Materials Project

description: Th2PSe2 crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Th2PSe2 cluster. Th is bonded in a linear geometry to one P and one Se atom. The Th–P bond length is 2.80 Å. The Th–Se bond length is 2.75 Å. P is bonded in a linear geometry to two equivalent Th atoms. Se is bonded in a single-bond geometry to one Th atom.
DOI: 10.17188/1726591
title: Materials Data on TmMgSe3 by Materials Project

description: MgTmSe3 is Ilmenite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg2+ is bonded in a 6-coordinate geometry to six Se+1.67- atoms. There are a spread of Mg–Se bond distances ranging from 2.63–3.33 Å. Tm3+ is bonded to six Se+1.67- atoms to form a mixture of distorted edge and face-sharing TmSe6 pentagonal pyramids. There are a spread of Tm–Se bond distances ranging from 2.71–3.06 Å. There are two inequivalent Se+1.67- sites. In the first Se+1.67- site, Se+1.67- is bonded in a 2-coordinate geometry to two equivalent Mg2+ and two equivalent Tm3+ atoms. In the second Se+1.67- site, Se+1.67- is bonded to two equivalent Mg2+ and two equivalent Tm3+ atoms to form edge-sharing SeTm2Mg2 trigonal pyramids.
DOI: 10.17188/1726592
title: Materials Data on Li2VOF4 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: 10.17188/1726594
title: Materials Data on UP2S7 by Materials Project

description: UP2S7 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. U4+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of U–S bond distances ranging from 2.80–2.94 Å. P5+ is bonded to four S2- atoms to form corner-sharing PS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.02–2.14 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to one U4+ and one P5+ atom. In the second S2- site, S2- is bonded in a water-like geometry to two equivalent P5+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent U4+ and one P5+ atom. In the fourth S2- site, S2- is bonded in a distorted L-shaped geometry to one U4+ and one P5+ atom.
DOI: 10.17188/1726595
title: Materials Data on Li4FeCo3(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: 10.17188/1726596
title: Materials Data on Rb2CeAgF6 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