cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1697441
title: Materials Data on YIO9 by Materials Project

description: YO9I crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one YO9I sheet oriented in the (1, 0, 0) direction. Y is bonded to seven O atoms to form distorted YO7 pentagonal bipyramids that share a cornercorner with one IO5 trigonal bipyramid, an edgeedge with one YO7 pentagonal bipyramid, and edges with two equivalent IO5 trigonal bipyramids. There are a spread of Y–O bond distances ranging from 2.27–2.52 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.27 Å) and one longer (1.33 Å) O–O bond length. In the second O site, O is bonded in a water-like geometry to one Y and one O atom. In the third O site, O is bonded in a water-like geometry to one Y and one I atom. The O–I bond length is 1.86 Å. In the fourth O site, O is bonded in a distorted single-bond geometry to one Y atom. In the fifth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.86 Å. In the sixth O site, O is bonded in a water-like geometry to one Y and one I atom. The O–I bond length is 1.85 Å. In the seventh O site, O is bonded in a single-bond geometry to one O atom. In the eighth O site, O is bonded in a water-like geometry to one Y and one I atom. The O–I bond length is 1.85 Å. In the ninth O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Y and one I atom. The O–I bond length is 1.94 Å. I is bonded to five O atoms to form IO5 trigonal bipyramids that share a cornercorner with one YO7 pentagonal bipyramid and edges with two equivalent YO7 pentagonal bipyramids.
DOI: 10.17188/1697442
title: Materials Data on Li7(NiO2)10 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: 10.17188/1697443
title: Materials Data on BaTbMn2O6 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: 10.17188/1697444
title: Materials Data on Co(AsO2)2 by Materials Project

description: Co(AsO2)2 crystallizes in the tetragonal P4_2/mbc space group. The structure is three-dimensional. Co2+ is bonded to six O2- atoms to form edge-sharing CoO6 octahedra. There are four shorter (2.07 Å) and two longer (2.19 Å) Co–O bond lengths. As3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.76 Å) and two longer (1.89 Å) As–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co2+ and one As3+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Co2+ and two equivalent As3+ atoms.
DOI: 10.17188/1697447
title: Materials Data on Li4Mn3NbO8 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: 10.17188/1697448
title: Materials Data on FeSbSe by Materials Project

description: FeSbSe crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Fe3+ is bonded to three equivalent Sb1- and three equivalent Se2- atoms to form distorted FeSb3Se3 octahedra that share corners with eight equivalent FeSb3Se3 octahedra, corners with three equivalent SbFe3Se tetrahedra, corners with three equivalent SeFe3Sb tetrahedra, and edges with two equivalent FeSb3Se3 octahedra. The corner-sharing octahedra tilt angles range from 49–61°. There are a spread of Fe–Sb bond distances ranging from 2.57–2.61 Å. There are a spread of Fe–Se bond distances ranging from 2.34–2.38 Å. Sb1- is bonded to three equivalent Fe3+ and one Se2- atom to form distorted SbFe3Se tetrahedra that share corners with three equivalent FeSb3Se3 octahedra, corners with four equivalent SbFe3Se tetrahedra, corners with nine equivalent SeFe3Sb tetrahedra, and an edgeedge with one SbFe3Se tetrahedra. The corner-sharing octahedra tilt angles range from 71–77°. The Sb–Se bond length is 2.76 Å. Se2- is bonded to three equivalent Fe3+ and one Sb1- atom to form distorted SeFe3Sb tetrahedra that share corners with three equivalent FeSb3Se3 octahedra, corners with four equivalent SeFe3Sb tetrahedra, corners with nine equivalent SbFe3Se tetrahedra, and an edgeedge with one SeFe3Sb tetrahedra. The corner-sharing octahedra tilt angles range from 77–79°.
DOI: 10.17188/1697449
title: Materials Data on Ca(Si9O19)2 by Materials Project

description: Ca(SiO2)18O2 is Low Tridymite-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional and consists of four water molecules and one Ca(SiO2)18 framework. In the Ca(SiO2)18 framework, Ca is bonded to six equivalent O atoms to form distorted CaO6 pentagonal pyramids that share corners with twelve equivalent SiO4 tetrahedra. All Ca–O bond lengths are 2.88 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.63 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO6 pentagonal pyramid and corners with four SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. There are six inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the third O site, O is bonded in a 2-coordinate geometry to one Ca and two equivalent Si atoms. In the fourth O site, O is bonded in a linear geometry to two equivalent Si atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to two Si atoms.
DOI: 10.17188/1697451
title: Materials Data on Pu3H by Materials Project

description: Pu3H crystallizes in the hexagonal P6_3/mmc space group. The structure is one-dimensional and consists of two Pu3H ribbons oriented in the (0, 0, 1) direction. Pu is bonded in a distorted L-shaped geometry to two equivalent H atoms. Both Pu–H bond lengths are 2.30 Å. H is bonded in a 6-coordinate geometry to six equivalent Pu atoms.
DOI: 10.17188/1697452
title: Materials Data on Ag3C2(NO3)2 by Materials Project

description: Ag3C2(NO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted linear geometry to two equivalent C+3.50+ atoms. Both Ag–C bond lengths are 2.04 Å. In the second Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to one C+3.50+ and seven O2- atoms. The Ag–C bond length is 2.22 Å. There are a spread of Ag–O bond distances ranging from 2.52–2.98 Å. C+3.50+ is bonded in a distorted T-shaped geometry to two Ag1+ and one C+3.50+ atom. The C–C bond length is 1.27 Å. N1+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.25–1.29 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ag1+ and one N1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ag1+ and one N1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent Ag1+ and one N1+ atom.
DOI: 10.17188/1697453
title: Materials Data on ZrCu4Ag by Materials Project

description: AgCu4Zr crystallizes in the cubic F-43m space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to four equivalent Ag and twelve equivalent Cu atoms. All Zr–Ag bond lengths are 3.03 Å. All Zr–Cu bond lengths are 2.90 Å. Ag is bonded in a 4-coordinate geometry to four equivalent Zr and twelve equivalent Cu atoms. All Ag–Cu bond lengths are 2.90 Å. Cu is bonded to three equivalent Zr, three equivalent Ag, and six equivalent Cu atoms to form a mixture of corner, edge, and face-sharing CuZr3Cu6Ag3 cuboctahedra. There are three shorter (2.47 Å) and three longer (2.49 Å) Cu–Cu bond lengths.
DOI: 10.17188/1697454
title: Materials Data on Te(CF2)4 by Materials Project

description: Te(CF2)2(CF2)2 crystallizes in the cubic Fd-3c space group. The structure is three-dimensional and consists of one hundred and ninety-two difluoromethane molecules and one Te(CF2)2 framework. In the Te(CF2)2 framework, C+2.50+ is bonded in a distorted single-bond geometry to one Te2- and one F1- atom. The C–Te bond length is 2.14 Å. The C–F bond length is 1.36 Å. Te2- is bonded in a 4-coordinate geometry to two equivalent C+2.50+ and four equivalent F1- atoms. There are two shorter (2.03 Å) and two longer (3.03 Å) Te–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Te2- atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one C+2.50+ atom.
DOI: 10.17188/1697455
title: Materials Data on BaTiMnBiO6 by Materials Project

description: BaTiMnBiO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic F-43m 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 BiO12 cuboctahedra, faces with four equivalent TiO6 octahedra, and faces with four equivalent MnO6 octahedra. All Ba–O bond lengths are 2.83 Å. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent MnO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent BiO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–O bond lengths are 1.97 Å. Mn3+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent TiO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent BiO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mn–O bond lengths are 2.03 Å. Bi3+ is bonded to twelve equivalent O2- atoms to form BiO12 cuboctahedra that share corners with twelve equivalent BiO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent TiO6 octahedra, and faces with four equivalent MnO6 octahedra. All Bi–O bond lengths are 2.83 Å. O2- is bonded in a distorted linear geometry to two equivalent Ba2+, one Ti4+, one Mn3+, and two equivalent Bi3+ atoms.
DOI: 10.17188/1697456
title: Materials Data on EuH2 by Materials Project

description: EuH2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Eu2+ is bonded in a 9-coordinate geometry to nine H1- atoms. There are a spread of Eu–H bond distances ranging from 2.34–2.71 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to five equivalent Eu2+ atoms to form distorted HEu5 square pyramids that share corners with eight equivalent HEu5 square pyramids, corners with eight equivalent HEu4 tetrahedra, edges with six equivalent HEu5 square pyramids, and edges with six equivalent HEu4 tetrahedra. In the second H1- site, H1- is bonded to four equivalent Eu2+ atoms to form HEu4 tetrahedra that share corners with eight equivalent HEu5 square pyramids, corners with eight equivalent HEu4 tetrahedra, edges with six equivalent HEu5 square pyramids, and edges with two equivalent HEu4 tetrahedra.
DOI: 10.17188/1697457
title: Materials Data on Ba(LuTe2)2 by Materials Project

description: Ba(LuTe2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.55–3.73 Å. There are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing LuTe6 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of Lu–Te bond distances ranging from 3.02–3.11 Å. In the second Lu3+ site, Lu3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing LuTe6 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of Lu–Te bond distances ranging from 3.00–3.09 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three equivalent Lu3+ atoms. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Lu3+ atoms. In the third Te2- site, Te2- is bonded to two equivalent Ba2+ and three equivalent Lu3+ atoms to form a mixture of distorted edge and corner-sharing TeBa2Lu3 square pyramids. In the fourth Te2- site, Te2- is bonded to two equivalent Ba2+ and three Lu3+ atoms to form a mixture of distorted edge and corner-sharing TeBa2Lu3 trigonal bipyramids.
DOI: 10.17188/1697458
title: Materials Data on V4O5F7 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: 10.17188/1697459
title: Materials Data on TcGe2Rh by Materials Project

description: TcRhGe2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two TcRhGe2 ribbons oriented in the (1, 0, 0) direction. Tc is bonded in a linear geometry to two equivalent Ge atoms. Both Tc–Ge bond lengths are 2.37 Å. Rh is bonded in a linear geometry to two equivalent Ge atoms. Both Rh–Ge bond lengths are 2.30 Å. Ge is bonded in a linear geometry to one Tc and one Rh atom.
DOI: 10.17188/1697461
title: Materials Data on Mn3(OF2)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: 10.17188/1697462
title: Materials Data on MgV2(CrS4)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: 10.17188/1697463
title: Materials Data on Na3Li3Cr2F12 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: 10.17188/1697464
title: Materials Data on K3Th by Materials Project

description: K3Th is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K is bonded to eight equivalent K and four equivalent Th atoms to form distorted KK8Th4 cuboctahedra that share corners with twelve equivalent KK8Th4 cuboctahedra, edges with eight equivalent ThK12 cuboctahedra, edges with sixteen equivalent KK8Th4 cuboctahedra, faces with four equivalent ThK12 cuboctahedra, and faces with fourteen equivalent KK8Th4 cuboctahedra. All K–K bond lengths are 4.26 Å. All K–Th bond lengths are 4.26 Å. Th is bonded to twelve equivalent K atoms to form ThK12 cuboctahedra that share corners with twelve equivalent ThK12 cuboctahedra, edges with twenty-four equivalent KK8Th4 cuboctahedra, faces with six equivalent ThK12 cuboctahedra, and faces with twelve equivalent KK8Th4 cuboctahedra.
DOI: 10.17188/1697465
title: Materials Data on Sc6MnTe2 by Materials Project

description: Sc6MnTe2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 4-coordinate geometry to two equivalent Mn and two equivalent Te atoms. Both Sc–Mn bond lengths are 2.65 Å. Both Sc–Te bond lengths are 3.03 Å. In the second Sc site, Sc is bonded in a 5-coordinate geometry to one Mn and four equivalent Te atoms. The Sc–Mn bond length is 2.94 Å. All Sc–Te bond lengths are 3.09 Å. Mn is bonded in a 9-coordinate geometry to nine Sc atoms. Te is bonded in a 9-coordinate geometry to nine Sc atoms.
DOI: 10.17188/1697466
title: Materials Data on ErSnPd by Materials Project

description: ErPdSn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Er is bonded in a 11-coordinate geometry to five Pd and six equivalent Sn atoms. There are four shorter (3.02 Å) and one longer (3.09 Å) Er–Pd bond lengths. There are two shorter (3.20 Å) and four longer (3.33 Å) Er–Sn bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent Er and six equivalent Sn atoms. All Pd–Sn bond lengths are 2.77 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Er and three equivalent Sn atoms. All Pd–Sn bond lengths are 2.86 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Er and four Pd atoms.
DOI: 10.17188/1697468
title: Materials Data on BaMg14Ni by Materials Project

description: BaMg14Ni crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ba is bonded to twelve Mg atoms to form BaMg12 cuboctahedra that share corners with six equivalent BaMg12 cuboctahedra, corners with twelve equivalent MgMg10Ni2 cuboctahedra, faces with two equivalent NiMg12 cuboctahedra, and faces with six equivalent MgMg12 cuboctahedra. There are six shorter (3.23 Å) and six longer (3.47 Å) Ba–Mg bond lengths. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Ni atoms to form distorted MgMg10Ni2 cuboctahedra that share corners with four equivalent BaMg12 cuboctahedra, corners with six equivalent MgMg10Ni2 cuboctahedra, edges with two equivalent NiMg12 cuboctahedra, edges with eight MgMg10Ni2 cuboctahedra, faces with two equivalent NiMg12 cuboctahedra, and faces with six MgMg10Ni2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.03–3.35 Å. Both Mg–Ni bond lengths are 3.23 Å. In the second Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Ba and two equivalent Mg atoms. Both Mg–Mg bond lengths are 3.14 Å. In the third Mg site, Mg is bonded in a 1-coordinate geometry to one Ba, four Mg, and one Ni atom. Both Mg–Mg bond lengths are 3.27 Å. The Mg–Ni bond length is 2.95 Å. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form distorted MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, edges with six equivalent MgMg10Ni2 cuboctahedra, faces with three equivalent BaMg12 cuboctahedra, faces with three equivalent NiMg12 cuboctahedra, and faces with five MgMg10Ni2 cuboctahedra. Ni is bonded to twelve Mg atoms to form NiMg12 cuboctahedra that share corners with six equivalent NiMg12 cuboctahedra, edges with six equivalent MgMg10Ni2 cuboctahedra, faces with two equivalent BaMg12 cuboctahedra, and faces with twelve MgMg10Ni2 cuboctahedra.
DOI: 10.17188/1697469
title: Materials Data on Ca2Mg by Materials Project

description: Ca2Mg crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Ca2Mg sheet oriented in the (0, 0, 1) direction. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to two equivalent Mg atoms to form distorted corner-sharing CaMg2 cuboctahedra. Both Ca–Mg bond lengths are 3.49 Å. In the second Ca site, Ca is bonded in a 4-coordinate geometry to four equivalent Mg atoms. There are two shorter (3.47 Å) and two longer (3.48 Å) Ca–Mg bond lengths. Mg is bonded in a distorted body-centered cubic geometry to six Ca and two equivalent Mg atoms. Both Mg–Mg bond lengths are 3.07 Å.
DOI: 10.17188/1697470
title: Materials Data on EuZnAu by Materials Project

description: EuAuZn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Eu is bonded in a 12-coordinate geometry to six equivalent Au and six equivalent Zn atoms. There are a spread of Eu–Au bond distances ranging from 3.21–3.54 Å. There are a spread of Eu–Zn bond distances ranging from 3.24–3.49 Å. Au is bonded in a 10-coordinate geometry to six equivalent Eu and four equivalent Zn atoms. There are a spread of Au–Zn bond distances ranging from 2.74–2.87 Å. Zn is bonded in a 4-coordinate geometry to six equivalent Eu and four equivalent Au atoms.
DOI: 10.17188/1697471
title: Materials Data on Hf2ZnTc by Materials Project

description: Hf2TcZn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Hf2TcZn ribbons oriented in the (1, 0, 0) direction. Hf is bonded in a linear geometry to one Tc and one Zn atom. The Hf–Tc bond length is 2.23 Å. The Hf–Zn bond length is 2.96 Å. Tc is bonded in a linear geometry to two equivalent Hf atoms. Zn is bonded in a linear geometry to two equivalent Hf atoms.
DOI: 10.17188/1697472
title: Materials Data on Li6Mn3Sn(PO4)6 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