cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1710459
title: Materials Data on YbGa2Ni3 by Materials Project

description: YbNi3Ga2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a hexagonal planar geometry to six equivalent Ni atoms. All Yb–Ni bond lengths are 2.73 Å. In the second Yb site, Yb is bonded in a 12-coordinate geometry to twelve Ni and six equivalent Ga atoms. There are six shorter (3.10 Å) and six longer (3.22 Å) Yb–Ni bond lengths. All Yb–Ga bond lengths are 3.02 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Yb, four equivalent Ni, and four equivalent Ga atoms to form a mixture of face and corner-sharing NiYb4Ga4Ni4 cuboctahedra. All Ni–Ni bond lengths are 2.50 Å. All Ni–Ga bond lengths are 2.50 Å. In the second Ni site, Ni is bonded in a 5-coordinate geometry to three Yb, four Ni, and four equivalent Ga atoms. Both Ni–Ni bond lengths are 2.73 Å. All Ni–Ga bond lengths are 2.43 Å. Ga is bonded in a 12-coordinate geometry to two equivalent Yb and six Ni atoms.
DOI: 10.17188/1710461
title: Materials Data on HfCrAgS4 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: 10.17188/1710462
title: Materials Data on KVPbO4 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: 10.17188/1710463
title: Materials Data on LaCr4(CuO4)3 by Materials Project

description: LaCr4(CuO4)3 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. La3+ is bonded to twelve equivalent O2- atoms to form LaO12 cuboctahedra that share faces with eight equivalent CrO6 octahedra. All La–O bond lengths are 2.64 Å. Cr+3.75+ is bonded to six equivalent O2- atoms to form CrO6 octahedra that share corners with six equivalent CrO6 octahedra and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 44°. All Cr–O bond lengths are 2.01 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.89 Å. O2- is bonded in a 3-coordinate geometry to one La3+, two equivalent Cr+3.75+, and one Cu2+ atom.
DOI: 10.17188/1710464
title: Materials Data on Tb2Ga3Cu by Materials Project

description: Tb2CuGa3 is Tungsten boride-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 12-coordinate geometry to three equivalent Cu and nine Ga atoms. All Tb–Cu bond lengths are 2.90 Å. There are a spread of Tb–Ga bond distances ranging from 2.99–3.40 Å. In the second Tb site, Tb is bonded in a 12-coordinate geometry to three equivalent Cu and nine Ga atoms. All Tb–Cu bond lengths are 3.22 Å. There are six shorter (2.97 Å) and three longer (3.38 Å) Tb–Ga bond lengths. Cu is bonded in a 10-coordinate geometry to six Tb and four Ga atoms. There are three shorter (2.57 Å) and one longer (3.00 Å) Cu–Ga bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to six Tb, three equivalent Cu, and one Ga atom. The Ga–Ga bond length is 3.11 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to six Tb and four Ga atoms. All Ga–Ga bond lengths are 2.62 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Tb, one Cu, and three equivalent Ga atoms.
DOI: 10.17188/1710465
title: Materials Data on PdRh(NO)10 by Materials Project

description: RhNPdN4(NO2)5 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two azanide;palladium molecules, ten nitrous acid molecules, and two RhN clusters. In each RhN cluster, Rh4+ is bonded in a single-bond geometry to one N+1.40+ atom. The Rh–N bond length is 1.66 Å. N+1.40+ is bonded in a single-bond geometry to one Rh4+ atom.
DOI: 10.17188/1710468
title: Materials Data on Na2ZrS3 by Materials Project

description: Na2ZrS3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with two equivalent NaS6 octahedra, corners with four equivalent ZrS6 octahedra, edges with four equivalent ZrS6 octahedra, and edges with eight NaS6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Na–S bond distances ranging from 2.81–2.99 Å. In the second Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with six NaS6 octahedra, edges with six NaS6 octahedra, and edges with six equivalent ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. All Na–S bond lengths are 2.83 Å. In the third Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with two equivalent NaS6 octahedra, corners with four equivalent ZrS6 octahedra, edges with four equivalent ZrS6 octahedra, and edges with eight NaS6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are two shorter (2.77 Å) and four longer (2.97 Å) Na–S bond lengths. Zr4+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with six NaS6 octahedra, edges with three equivalent ZrS6 octahedra, and edges with nine NaS6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Zr–S bond distances ranging from 2.59–2.62 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four Na1+ and two equivalent Zr4+ atoms to form a mixture of corner and edge-sharing SNa4Zr2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the second S2- site, S2- is bonded to four Na1+ and two equivalent Zr4+ atoms to form a mixture of corner and edge-sharing SNa4Zr2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°.
DOI: 10.17188/1710469
title: Materials Data on Na3MnSiBO7 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: 10.17188/1710470
title: Materials Data on In2AsP by Materials Project

description: In2AsP is Chalcopyrite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to one As3- and three equivalent P3- atoms to form corner-sharing InAsP3 tetrahedra. The In–As bond length is 2.68 Å. All In–P bond lengths are 2.62 Å. In the second In3+ site, In3+ is bonded to three equivalent As3- and one P3- atom to form corner-sharing InAs3P tetrahedra. All In–As bond lengths are 2.65 Å. The In–P bond length is 2.59 Å. As3- is bonded to four In3+ atoms to form AsIn4 tetrahedra that share corners with six equivalent AsIn4 tetrahedra and corners with six equivalent PIn4 tetrahedra. P3- is bonded to four In3+ atoms to form PIn4 tetrahedra that share corners with six equivalent AsIn4 tetrahedra and corners with six equivalent PIn4 tetrahedra.
DOI: 10.17188/1710471
title: Materials Data on Dy(AlGe)2 by Materials Project

description: Al2DyGe2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Dy is bonded to six equivalent Ge atoms to form distorted DyGe6 octahedra that share corners with twelve equivalent AlGe4 tetrahedra, edges with six equivalent DyGe6 octahedra, and edges with six equivalent AlGe4 tetrahedra. All Dy–Ge bond lengths are 3.00 Å. Al is bonded to four equivalent Ge atoms to form distorted AlGe4 tetrahedra that share corners with six equivalent DyGe6 octahedra, corners with six equivalent AlGe4 tetrahedra, edges with three equivalent DyGe6 octahedra, and edges with three equivalent AlGe4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–56°. There are one shorter (2.55 Å) and three longer (2.56 Å) Al–Ge bond lengths. Ge is bonded to three equivalent Dy and four equivalent Al atoms to form a mixture of distorted edge and corner-sharing GeDy3Al4 pentagonal bipyramids.
DOI: 10.17188/1710472
title: Materials Data on NbCr2Tc by Materials Project

description: NbCr2Tc crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two NbCr2Tc ribbons oriented in the (1, 0, 0) direction. Nb is bonded in a linear geometry to two equivalent Cr atoms. Both Nb–Cr bond lengths are 2.34 Å. Cr is bonded in a linear geometry to one Nb and one Tc atom. The Cr–Tc bond length is 2.32 Å. Tc is bonded in a linear geometry to two equivalent Cr atoms.
DOI: 10.17188/1710473
title: Materials Data on ScSi2Tc by Materials Project

description: ScTcSi2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two ScTcSi2 ribbons oriented in the (1, 0, 0) direction. Sc3+ is bonded in a linear geometry to two equivalent Si atoms. Both Sc–Si bond lengths are 2.50 Å. Tc3- is bonded in a linear geometry to two equivalent Si atoms. Both Tc–Si bond lengths are 2.32 Å. Si is bonded in a distorted linear geometry to one Sc3+ and one Tc3- atom.
DOI: 10.17188/1710474
title: Materials Data on LiPrAu2 by Materials Project

description: LiPrAu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Li–Au bond lengths are 3.08 Å. Pr is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Pr–Au bond lengths are 3.08 Å. Au is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Pr atoms.
DOI: 10.17188/1710475
title: Materials Data on ErAlPt by Materials Project

description: ErPtAl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Er is bonded in a 1-coordinate geometry to five equivalent Pt and six equivalent Al atoms. There are a spread of Er–Pt bond distances ranging from 2.84–3.06 Å. There are a spread of Er–Al bond distances ranging from 3.05–3.26 Å. Pt is bonded in a 9-coordinate geometry to five equivalent Er and four equivalent Al atoms. There are a spread of Pt–Al bond distances ranging from 2.61–2.65 Å. Al is bonded in a 4-coordinate geometry to six equivalent Er and four equivalent Pt atoms.
DOI: 10.17188/1710476
title: Materials Data on TiNb2ZnO8 by Materials Project

description: ZnTiNb2O8 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent NbO6 octahedra and corners with four equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Ti–O bond distances ranging from 1.91–2.05 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.90–2.29 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with four equivalent TiO6 octahedra and edges with two equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Nb–O bond distances ranging from 1.93–2.18 Å. Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share corners with four equivalent TiO6 octahedra and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Zn–O bond distances ranging from 2.06–2.36 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Ti4+, one Nb5+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nb5+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Nb5+, and one Zn2+ atom.
DOI: 10.17188/1710477
title: Materials Data on BC7 by Materials Project

description: BC7 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. B3+ is bonded to four C+0.43- atoms to form BC4 tetrahedra that share corners with two equivalent BC4 tetrahedra and corners with ten CC4 tetrahedra. There is two shorter (1.60 Å) and two longer (1.67 Å) B–C bond length. There are five inequivalent C+0.43- sites. In the first C+0.43- site, C+0.43- is bonded to one B3+ and three C+0.43- atoms to form distorted corner-sharing CBC3 tetrahedra. There is two shorter (1.54 Å) and one longer (1.55 Å) C–C bond length. In the second C+0.43- site, C+0.43- is bonded to two equivalent B3+ and two equivalent C+0.43- atoms to form distorted corner-sharing CB2C2 tetrahedra. Both C–C bond lengths are 1.53 Å. In the third C+0.43- site, C+0.43- is bonded to four C+0.43- atoms to form corner-sharing CC4 tetrahedra. There is two shorter (1.54 Å) and two longer (1.58 Å) C–C bond length. In the fourth C+0.43- site, C+0.43- is bonded to four C+0.43- atoms to form CC4 tetrahedra that share corners with two equivalent BC4 tetrahedra and corners with ten CC4 tetrahedra. In the fifth C+0.43- site, C+0.43- is bonded to four C+0.43- atoms to form CC4 tetrahedra that share corners with four equivalent BC4 tetrahedra and corners with eight CC4 tetrahedra.
DOI: 10.17188/1710478
title: Materials Data on PuN2O11 by Materials Project

description: (PuO4)2(NO3)4O2 is Cyanogen Chloride-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four nitric acid molecules, two water molecules, and two PuO4 clusters. In one of the PuO4 clusters, Pu is bonded in a square co-planar geometry to four equivalent O atoms. There is two shorter (1.80 Å) and two longer (1.81 Å) Pu–O bond length. O is bonded in a single-bond geometry to one Pu atom. In one of the PuO4 clusters, Pu is bonded in a square co-planar geometry to four equivalent O atoms. There is two shorter (1.80 Å) and two longer (1.81 Å) Pu–O bond length. O is bonded in a single-bond geometry to one Pu atom.
DOI: 10.17188/1710479
title: Materials Data on Mg3CrN3 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: 10.17188/1710480
title: Materials Data on Sc2Mn3Si by Materials Project

description: Sc2Mn3Si crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sc is bonded in a 12-coordinate geometry to four equivalent Sc, nine equivalent Mn, and three equivalent Si atoms. There are one shorter (2.98 Å) and three longer (3.04 Å) Sc–Sc bond lengths. There are six shorter (2.88 Å) and three longer (2.90 Å) Sc–Mn bond lengths. All Sc–Si bond lengths are 2.89 Å. Mn is bonded to six equivalent Sc, four equivalent Mn, and two equivalent Si atoms to form distorted MnSc6Mn4Si2 cuboctahedra that share corners with four equivalent SiSc6Mn6 cuboctahedra, corners with fourteen equivalent MnSc6Mn4Si2 cuboctahedra, edges with six equivalent MnSc6Mn4Si2 cuboctahedra, faces with six equivalent SiSc6Mn6 cuboctahedra, and faces with twelve equivalent MnSc6Mn4Si2 cuboctahedra. There are two shorter (2.34 Å) and two longer (2.58 Å) Mn–Mn bond lengths. Both Mn–Si bond lengths are 2.51 Å. Si is bonded to six equivalent Sc and six equivalent Mn atoms to form SiSc6Mn6 cuboctahedra that share corners with twelve equivalent MnSc6Mn4Si2 cuboctahedra, edges with six equivalent SiSc6Mn6 cuboctahedra, faces with two equivalent SiSc6Mn6 cuboctahedra, and faces with eighteen equivalent MnSc6Mn4Si2 cuboctahedra.
DOI: 10.17188/1710481
title: Materials Data on LiV2P4(HO8)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: 10.17188/1710482
title: Materials Data on Sm2ZrSe5 by Materials Project

description: Sm2ZrSe5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sm–Se bond distances ranging from 3.00–3.16 Å. Zr4+ is bonded to seven Se2- atoms to form distorted edge-sharing ZrSe7 pentagonal bipyramids. There are a spread of Zr–Se bond distances ranging from 2.67–2.88 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Sm3+ and two equivalent Zr4+ atoms to form distorted SeSm2Zr2 trigonal pyramids that share corners with four equivalent SeSm4Zr square pyramids, corners with four SeSm4Zr trigonal bipyramids, corners with six equivalent SeSm2Zr2 trigonal pyramids, an edgeedge with one SeSm4Zr square pyramid, edges with four SeSm4Zr trigonal bipyramids, and an edgeedge with one SeSm2Zr2 trigonal pyramid. In the second Se2- site, Se2- is bonded to four equivalent Sm3+ and one Zr4+ atom to form distorted SeSm4Zr trigonal bipyramids that share corners with five equivalent SeSm4Zr square pyramids, corners with five SeSm4Zr trigonal bipyramids, corners with four equivalent SeSm2Zr2 trigonal pyramids, edges with two equivalent SeSm4Zr square pyramids, edges with four equivalent SeSm4Zr trigonal bipyramids, and edges with four equivalent SeSm2Zr2 trigonal pyramids. In the third Se2- site, Se2- is bonded to four equivalent Sm3+ and one Zr4+ atom to form SeSm4Zr square pyramids that share corners with nine SeSm4Zr trigonal bipyramids, corners with eight equivalent SeSm2Zr2 trigonal pyramids, edges with two equivalent SeSm4Zr square pyramids, edges with three SeSm4Zr trigonal bipyramids, edges with two equivalent SeSm2Zr2 trigonal pyramids, and a faceface with one SeSm4Zr trigonal bipyramid. In the fourth Se2- site, Se2- is bonded to four equivalent Sm3+ and one Zr4+ atom to form distorted SeSm4Zr trigonal bipyramids that share corners with four equivalent SeSm4Zr square pyramids, corners with five SeSm4Zr trigonal bipyramids, corners with four equivalent SeSm2Zr2 trigonal pyramids, an edgeedge with one SeSm4Zr square pyramid, edges with four equivalent SeSm4Zr trigonal bipyramids, edges with four equivalent SeSm2Zr2 trigonal pyramids, and a faceface with one SeSm4Zr square pyramid.
DOI: 10.17188/1710483
title: Materials Data on Li2SiNiO4 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: 10.17188/1710485
title: Materials Data on Na3CoBPO7 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: 10.17188/1710486
title: Materials Data on Er2WO6 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: 10.17188/1710487
title: Materials Data on CoBO3 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: 10.17188/1710488
title: Materials Data on TlPHO3 by Materials Project

description: TlPHO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Tl1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tl–O bond distances ranging from 2.70–3.28 Å. P4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.53 Å) H–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Tl1+ and one P4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Tl1+, one P4+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Tl1+, one P4+, and one H1+ atom.
DOI: 10.17188/1710489
title: Materials Data on MnCoSe2 by Materials Project

description: MnCoSe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mn2+ is bonded to six equivalent Se2- atoms to form MnSe6 octahedra that share corners with six equivalent CoSe6 octahedra, edges with six equivalent MnSe6 octahedra, and edges with six equivalent CoSe6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Mn–Se bond lengths are 2.67 Å. Co2+ is bonded to six equivalent Se2- atoms to form CoSe6 octahedra that share corners with six equivalent MnSe6 octahedra, edges with six equivalent MnSe6 octahedra, and edges with six equivalent CoSe6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Co–Se bond lengths are 2.52 Å. Se2- is bonded to three equivalent Mn2+ and three equivalent Co2+ atoms to form a mixture of edge and corner-sharing SeMn3Co3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1710490
title: Materials Data on Mg2CrNi3S8 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