cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1655232
title: Materials Data on MnPO4 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: 10.17188/1655233
title: Materials Data on MnGaO3 by Materials Project

description: MnGaO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mn3+ is bonded to six equivalent O2- atoms to form distorted MnO6 octahedra that share corners with six equivalent GaO5 trigonal bipyramids and edges with six equivalent MnO6 octahedra. All Mn–O bond lengths are 2.11 Å. Ga3+ is bonded to five O2- atoms to form GaO5 trigonal bipyramids that share corners with six equivalent MnO6 octahedra and corners with six equivalent GaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 63°. There is three shorter (1.89 Å) and two longer (2.01 Å) Ga–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ga3+ atoms. In the second O2- site, O2- is bonded to three equivalent Mn3+ and one Ga3+ atom to form a mixture of edge and corner-sharing OMn3Ga tetrahedra.
DOI: 10.17188/1655234
title: Materials Data on MnGaNi by Materials Project

description: NiMnGa crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mn is bonded in a 12-coordinate geometry to two equivalent Mn, six equivalent Ni, and six equivalent Ga atoms. Both Mn–Mn bond lengths are 2.58 Å. All Mn–Ni bond lengths are 2.71 Å. All Mn–Ga bond lengths are 2.71 Å. Ni is bonded in a 11-coordinate geometry to six equivalent Mn and five equivalent Ga atoms. There are three shorter (2.38 Å) and two longer (2.58 Å) Ni–Ga bond lengths. Ga is bonded in a 11-coordinate geometry to six equivalent Mn and five equivalent Ni atoms.
DOI: 10.17188/1655235
title: Materials Data on Mg5CoN4 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: 10.17188/1655237
title: Materials Data on Ba2ScUO6 by Materials Project

description: Ba2ScUO6 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 ScO6 octahedra. All Ba–O bond lengths are 3.03 Å. U5+ is bonded to six equivalent O2- atoms to form UO6 octahedra that share corners with six equivalent ScO6 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. Sc3+ is bonded to six equivalent O2- atoms to form ScO6 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 Sc–O bond lengths are 2.13 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one U5+, and one Sc3+ atom.
DOI: 10.17188/1655238
title: Materials Data on CsSrTa6Cl18 by Materials Project

description: CsSrTa6Cl18 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to twelve Cl atoms. There are six shorter (3.89 Å) and six longer (4.05 Å) Cs–Cl bond lengths. Sr is bonded to six equivalent Cl atoms to form SrCl6 octahedra that share corners with six equivalent TaCl5 square pyramids. All Sr–Cl bond lengths are 2.94 Å. Ta is bonded to five Cl atoms to form distorted TaCl5 square pyramids that share a cornercorner with one SrCl6 octahedra and corners with four equivalent TaCl5 square pyramids. The corner-sharing octahedral tilt angles are 46°. There are a spread of Ta–Cl bond distances ranging from 2.45–2.61 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a 2-coordinate geometry to two equivalent Ta atoms. In the second Cl site, Cl is bonded in a 3-coordinate geometry to one Cs, one Sr, and one Ta atom. In the third Cl site, Cl is bonded in a 2-coordinate geometry to one Cs and two equivalent Ta atoms.
DOI: 10.17188/1655239
title: Materials Data on Cs3AlBr6 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: 10.17188/1655240
title: Materials Data on Ba2AlCu3O8 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: 10.17188/1655241
title: Materials Data on La4Ni3O8 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: 10.17188/1655242
title: Materials Data on Zr2TcPt by Materials Project

description: Zr2TcPt crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Zr2TcPt ribbons oriented in the (1, 0, 0) direction. Zr+2.50+ is bonded in a linear geometry to one Tc3- and one Pt2- atom. The Zr–Tc bond length is 2.23 Å. The Zr–Pt bond length is 2.46 Å. Tc3- is bonded in a linear geometry to two equivalent Zr+2.50+ atoms. Pt2- is bonded in a linear geometry to two equivalent Zr+2.50+ atoms.
DOI: 10.17188/1655243
title: Materials Data on Na2H18Pt(NF)6 by Materials Project

description: Na2PtH18(NF)6 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two Na2PtH18(NF)6 ribbons oriented in the (0, 0, 1) direction. Na1+ is bonded to three N3- and three F1- atoms to form distorted NaN3F3 octahedra that share a cornercorner with one PtF6 octahedra, an edgeedge with one NaN3F3 octahedra, and an edgeedge with one PtF6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Na–N bond distances ranging from 2.46–2.52 Å. There are one shorter (2.38 Å) and two longer (2.44 Å) Na–F bond lengths. Pt4+ is bonded to six F1- atoms to form PtF6 octahedra that share corners with two equivalent NaN3F3 octahedra and edges with two equivalent NaN3F3 octahedra. The corner-sharing octahedral tilt angles are 30°. There is four shorter (1.98 Å) and two longer (1.99 Å) Pt–F bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal non-coplanar geometry to one Na1+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded in a trigonal non-coplanar geometry to one Na1+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the third N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and three H1+ atoms. All N–H bond lengths are 1.02 Å. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Pt4+ atom. In the second F1- site, F1- is bonded in a distorted T-shaped geometry to two equivalent Na1+ and one Pt4+ atom. In the third F1- site, F1- is bonded in a water-like geometry to one Na1+ and one Pt4+ atom.
DOI: 10.17188/1655244
title: Materials Data on KNa2Pb by Materials Project

description: KNa2Pb crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two KNa2Pb ribbons oriented in the (0, 1, 0) direction. K is bonded in a linear geometry to two equivalent Na atoms. Both K–Na bond lengths are 3.80 Å. Na is bonded in a distorted linear geometry to one K and one Pb atom. The Na–Pb bond length is 3.04 Å. Pb is bonded in a linear geometry to two equivalent Na atoms.
DOI: 10.17188/1655245
title: Materials Data on MgC2S2(N3O7)2 by Materials Project

description: MgO6(CN3)2(SO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four guanidine molecules, two magnesium;dihydroxide;tetrahydrate molecules, and four sulfuric acid molecules.
DOI: 10.17188/1655246
title: Materials Data on MnGaIr by Materials Project

description: IrMnGa is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mn is bonded in a 10-coordinate geometry to six equivalent Ir and four equivalent Ga atoms. All Mn–Ir bond lengths are 2.91 Å. All Mn–Ga bond lengths are 2.52 Å. Ir is bonded in a 4-coordinate geometry to six equivalent Mn and four equivalent Ga atoms. All Ir–Ga bond lengths are 2.52 Å. Ga is bonded in a body-centered cubic geometry to four equivalent Mn and four equivalent Ir atoms.
DOI: 10.17188/1655247
title: Materials Data on Sc5Ru3 by Materials Project

description: Sc5Ru3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 6-coordinate geometry to six equivalent Ru atoms. All Sc–Ru bond lengths are 2.79 Å. In the second Sc site, Sc is bonded in a 3-coordinate geometry to five equivalent Ru atoms. There are a spread of Sc–Ru bond distances ranging from 2.65–3.14 Å. Ru is bonded in a 9-coordinate geometry to nine Sc atoms.
DOI: 10.17188/1655248
title: Materials Data on Ti2BeTc by Materials Project

description: BeTi2Tc is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Be is bonded in a distorted body-centered cubic geometry to eight equivalent Ti and six equivalent Tc atoms. All Be–Ti bond lengths are 2.64 Å. All Be–Tc bond lengths are 3.05 Å. Ti is bonded in a distorted body-centered cubic geometry to four equivalent Be and four equivalent Tc atoms. All Ti–Tc bond lengths are 2.64 Å. Tc is bonded in a body-centered cubic geometry to six equivalent Be and eight equivalent Ti atoms.
DOI: 10.17188/1655249
title: Materials Data on MnVS2 by Materials Project

description: VMnS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. V2+ is bonded to six equivalent S2- atoms to form VS6 octahedra that share corners with six equivalent MnS6 octahedra, edges with six equivalent VS6 octahedra, and edges with six equivalent MnS6 octahedra. The corner-sharing octahedral tilt angles are 2°. All V–S bond lengths are 2.51 Å. Mn2+ is bonded to six equivalent S2- atoms to form MnS6 octahedra that share corners with six equivalent VS6 octahedra, edges with six equivalent VS6 octahedra, and edges with six equivalent MnS6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Mn–S bond lengths are 2.58 Å. S2- is bonded to three equivalent V2+ and three equivalent Mn2+ atoms to form a mixture of edge and corner-sharing SMn3V3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1655250
title: Materials Data on RbAl(H2N)4 by Materials Project

description: RbAl(NH2)4 crystallizes in the tetragonal P4/n space group. The structure is two-dimensional and consists of one RbAl(NH2)4 sheet oriented in the (0, 0, 1) direction. Rb1+ is bonded in a square co-planar geometry to four equivalent N3- atoms. All Rb–N bond lengths are 3.17 Å. Al3+ is bonded in a tetrahedral geometry to four equivalent N3- atoms. All Al–N bond lengths are 1.87 Å. N3- is bonded in a 3-coordinate geometry to one Rb1+, one Al3+, and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.
DOI: 10.17188/1655251
title: Materials Data on Sr4PtN4 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: 10.17188/1655252
title: Materials Data on K2LiSe2 by Materials Project

description: K2LiSe2 crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one K2LiSe2 cluster. K1+ is bonded in a single-bond geometry to one Se+1.50- atom. The K–Se bond length is 2.95 Å. Li1+ is bonded in a linear geometry to two equivalent Se+1.50- atoms. Both Li–Se bond lengths are 2.37 Å. Se+1.50- is bonded in a linear geometry to one K1+ and one Li1+ atom.
DOI: 10.17188/1655253
title: Materials Data on KVTeO5 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: 10.17188/1655254
title: Materials Data on K2SnHOF6 by Materials Project

description: K2SnHOF6 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded in a 10-coordinate geometry to ten F atoms. There are a spread of K–F bond distances ranging from 2.88–3.24 Å. In the second K site, K is bonded in a 6-coordinate geometry to two equivalent O and six F atoms. Both K–O bond lengths are 2.83 Å. There are a spread of K–F bond distances ranging from 2.65–2.86 Å. In the third K site, K is bonded in a 8-coordinate geometry to two equivalent O and six F atoms. Both K–O bond lengths are 2.81 Å. There are a spread of K–F bond distances ranging from 2.63–2.86 Å. Sn is bonded in an octahedral geometry to six F atoms. There are a spread of Sn–F bond distances ranging from 2.00–2.02 Å. H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. O is bonded in a single-bond geometry to two K and one H atom. There are six inequivalent F sites. In the first F site, F is bonded in a 1-coordinate geometry to three K and one Sn atom. In the second F site, F is bonded in a 1-coordinate geometry to three K and one Sn atom. In the third F site, F is bonded in a 4-coordinate geometry to three K and one Sn atom. In the fourth F site, F is bonded in a 4-coordinate geometry to three K and one Sn atom. In the fifth F site, F is bonded in a distorted single-bond geometry to two K and one Sn atom. In the sixth F site, F is bonded in a distorted T-shaped geometry to two K and one Sn atom.
DOI: 10.17188/1655255
title: Materials Data on Yb(TmSe2)2 by Materials Project

description: Yb(TmSe2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Yb2+ is bonded to seven Se2- atoms to form distorted YbSe7 pentagonal bipyramids that share corners with eight TmSe6 octahedra, edges with five TmSe6 octahedra, edges with two equivalent YbSe7 pentagonal bipyramids, and faces with two equivalent YbSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 14–66°. There are a spread of Yb–Se bond distances ranging from 2.97–3.12 Å. There are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six Se2- atoms to form TmSe6 octahedra that share corners with three equivalent TmSe6 octahedra, corners with four equivalent YbSe7 pentagonal bipyramids, edges with six TmSe6 octahedra, and an edgeedge with one YbSe7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Tm–Se bond distances ranging from 2.81–2.91 Å. In the second Tm3+ site, Tm3+ is bonded to six Se2- atoms to form TmSe6 octahedra that share corners with three equivalent TmSe6 octahedra, corners with four equivalent YbSe7 pentagonal bipyramids, edges with four TmSe6 octahedra, and edges with four equivalent YbSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Tm–Se bond distances ranging from 2.81–2.87 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Yb2+ and three Tm3+ atoms to form a mixture of distorted edge and corner-sharing SeYb2Tm3 trigonal bipyramids. In the second Se2- site, Se2- is bonded to two equivalent Yb2+ and three Tm3+ atoms to form SeYb2Tm3 square pyramids that share corners with two equivalent SeYb3Tm2 square pyramids, corners with two equivalent SeYb2Tm3 trigonal bipyramids, edges with five SeYb2Tm3 square pyramids, and edges with three equivalent SeYb2Tm3 trigonal bipyramids. In the third Se2- site, Se2- is bonded to three equivalent Yb2+ and two equivalent Tm3+ atoms to form a mixture of edge and corner-sharing SeYb3Tm2 square pyramids. In the fourth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Tm3+ atoms.
DOI: 10.17188/1655256
title: Materials Data on Cs(Nb3Te4)2 by Materials Project

description: Cs(Nb3Te4)2 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six equivalent Te2- atoms. All Cs–Te bond lengths are 3.61 Å. Nb+2.50+ is bonded to six Te2- atoms to form a mixture of distorted face, edge, and corner-sharing NbTe6 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There are a spread of Nb–Te bond distances ranging from 2.77–3.08 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to six equivalent Nb+2.50+ atoms to form distorted face-sharing TeNb6 pentagonal pyramids. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to one Cs1+ and four equivalent Nb+2.50+ atoms.
DOI: 10.17188/1655257
title: Materials Data on CrPO5 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: 10.17188/1655258
title: Materials Data on LuB2C by Materials Project

description: LuB2C crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Lu3+ is bonded in a 8-coordinate geometry to eight equivalent B and six equivalent C3- atoms. There are four shorter (2.53 Å) and four longer (2.59 Å) Lu–B bond lengths. There are four shorter (2.74 Å) and two longer (2.78 Å) Lu–C bond lengths. B is bonded in a distorted single-bond geometry to four equivalent Lu3+ and one C3- atom. The B–C bond length is 1.61 Å. C3- is bonded in a 2-coordinate geometry to six equivalent Lu3+ and two equivalent B atoms.
DOI: 10.17188/1655259
title: Materials Data on BaCrO3 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: 10.17188/1655260
title: Materials Data on Li3FeSi2O7 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: 10.17188/1655261
title: Materials Data on Ba2YbBiO6 by Materials Project

description: Ba2YbBiO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba2+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.21 Å. Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with six equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–25°. There are a spread of Yb–O bond distances ranging from 2.28–2.34 Å. Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six equivalent YbO6 octahedra. The corner-sharing octahedra tilt angles range from 20–25°. There are a spread of Bi–O bond distances ranging from 2.11–2.17 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+, one Yb3+, and one Bi5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+, one Yb3+, and one Bi5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+, one Yb3+, and one Bi5+ atom.
DOI: 10.17188/1655262
title: Materials Data on Mn3Cr(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