cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1686821
title: Materials Data on Mg2AlV3S8 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: 10.17188/1686822
title: Materials Data on CsLiI2 by Materials Project

description: CsLiI2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight I1- atoms. There are a spread of Cs–I bond distances ranging from 3.96–4.06 Å. In the second Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight I1- atoms. There are a spread of Cs–I bond distances ranging from 4.01–4.27 Å. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four I1- atoms to form corner-sharing LiI4 tetrahedra. There are one shorter (2.77 Å) and three longer (2.84 Å) Li–I bond lengths. In the second Li1+ site, Li1+ is bonded to four I1- atoms to form corner-sharing LiI4 tetrahedra. There are a spread of Li–I bond distances ranging from 2.77–2.84 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cs1+ and three Li1+ atoms. In the second I1- site, I1- is bonded in a distorted water-like geometry to four Cs1+ and two Li1+ atoms. In the third I1- site, I1- is bonded in a distorted single-bond geometry to six Cs1+ and one Li1+ atom. In the fourth I1- site, I1- is bonded in a distorted bent 120 degrees geometry to four Cs1+ and two equivalent Li1+ atoms.
DOI: 10.17188/1686823
title: Materials Data on YbNdPd2 by Materials Project

description: YbNdPd2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Yb is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. All Yb–Pd bond lengths are 3.08 Å. Nd is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. All Nd–Pd bond lengths are 3.08 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Yb and four equivalent Nd atoms.
DOI: 10.17188/1686824
title: Materials Data on LiNiPO4 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: 10.17188/1686825
title: Materials Data on Cs2KSbCl6 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: 10.17188/1686826
title: Materials Data on MgSi2 by Materials Project

description: MgSi2 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 9-coordinate geometry to two equivalent Mg and nine Si atoms. Both Mg–Mg bond lengths are 3.04 Å. There are a spread of Mg–Si bond distances ranging from 2.67–3.00 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to three Mg and nine Si atoms. The Mg–Mg bond length is 2.90 Å. There are a spread of Mg–Si bond distances ranging from 2.79–3.16 Å. There are five inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to six Mg and four equivalent Si atoms. All Si–Si bond lengths are 2.54 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are two shorter (2.59 Å) and two longer (2.73 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. Both Si–Si bond lengths are 2.53 Å. In the fourth Si site, Si is bonded in a 8-coordinate geometry to three Mg and five Si atoms. The Si–Si bond length is 2.62 Å. In the fifth Si site, Si is bonded in a distorted q6 geometry to six Mg and four equivalent Si atoms.
DOI: 10.17188/1686827
title: Materials Data on LiMn5O3F5 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: 10.17188/1686828
title: Materials Data on LiCoPO4 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: 10.17188/1686830
title: Materials Data on Sc2Si4W3 by Materials Project

description: Sc2W3Si4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sc3+ is bonded to seven Si4- atoms to form distorted ScSi7 pentagonal bipyramids that share corners with four equivalent WSi6 octahedra, corners with six equivalent ScSi7 pentagonal bipyramids, corners with five equivalent WSi6 pentagonal pyramids, edges with two equivalent ScSi7 pentagonal bipyramids, edges with three equivalent WSi6 pentagonal pyramids, faces with two equivalent WSi6 octahedra, faces with three equivalent ScSi7 pentagonal bipyramids, and faces with three equivalent WSi6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Sc–Si bond distances ranging from 2.70–2.89 Å. There are two inequivalent W+3.33+ sites. In the first W+3.33+ site, W+3.33+ is bonded to six Si4- atoms to form WSi6 octahedra that share corners with four equivalent WSi6 octahedra, corners with eight equivalent ScSi7 pentagonal bipyramids, corners with six equivalent WSi6 pentagonal pyramids, faces with four equivalent ScSi7 pentagonal bipyramids, and faces with four equivalent WSi6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of W–Si bond distances ranging from 2.56–2.75 Å. In the second W+3.33+ site, W+3.33+ is bonded to six Si4- atoms to form distorted WSi6 pentagonal pyramids that share corners with three equivalent WSi6 octahedra, corners with five equivalent ScSi7 pentagonal bipyramids, corners with four equivalent WSi6 pentagonal pyramids, edges with three equivalent ScSi7 pentagonal bipyramids, edges with three equivalent WSi6 pentagonal pyramids, faces with two equivalent WSi6 octahedra, faces with three equivalent ScSi7 pentagonal bipyramids, and a faceface with one WSi6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 39–40°. There are a spread of W–Si bond distances ranging from 2.51–2.63 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Sc3+, four W+3.33+, and one Si4- atom. The Si–Si bond length is 2.53 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to two equivalent Sc3+, six W+3.33+, and one Si4- atom. The Si–Si bond length is 2.49 Å. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Sc3+, four W+3.33+, and one Si4- atom.
DOI: 10.17188/1686831
title: Materials Data on CaCoGeO4 by Materials Project

description: CaCoGeO4 is Spinel-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with four equivalent CaO6 octahedra, corners with four equivalent CoO6 octahedra, corners with four equivalent GeO4 tetrahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Ca–O bond distances ranging from 2.30–2.46 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent CaO6 octahedra, corners with two equivalent GeO4 tetrahedra, edges with two equivalent CaO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Co–O bond distances ranging from 2.15–2.20 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent CaO6 octahedra, an edgeedge with one CaO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Ge–O bond distances ranging from 1.77–1.80 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+, two equivalent Co2+, and one Ge4+ atom to form distorted corner-sharing OCaCo2Ge tetrahedra. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca2+, one Co2+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+, two equivalent Co2+, and one Ge4+ atom.
DOI: 10.17188/1686832
title: Materials Data on LiFeSiO4 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: 10.17188/1686833
title: Materials Data on TbAsS by Materials Project

description: TbAsS is Matlockite structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Tb3+ is bonded in a 5-coordinate geometry to four equivalent As1- and five equivalent S2- atoms. There are a spread of Tb–As bond distances ranging from 3.11–3.18 Å. There are a spread of Tb–S bond distances ranging from 2.81–2.87 Å. As1- is bonded in a 8-coordinate geometry to four equivalent Tb3+ and four equivalent As1- atoms. There are a spread of As–As bond distances ranging from 2.55–2.91 Å. S2- is bonded to five equivalent Tb3+ atoms to form a mixture of distorted edge and corner-sharing STb5 trigonal bipyramids.
DOI: 10.17188/1686834
title: Materials Data on LiFe(PO3)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: 10.17188/1686835
title: Materials Data on CeAl4Cu2Si by Materials Project

description: CeCu2Al4Si crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Ce is bonded in a 8-coordinate geometry to four equivalent Cu, ten Al, and two equivalent Si atoms. All Ce–Cu bond lengths are 3.24 Å. There are a spread of Ce–Al bond distances ranging from 3.18–3.36 Å. Both Ce–Si bond lengths are 3.33 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a distorted body-centered cubic geometry to six Al and two equivalent Si atoms. There are a spread of Cu–Al bond distances ranging from 2.46–2.57 Å. Both Cu–Si bond lengths are 2.48 Å. In the second Cu site, Cu is bonded in a 9-coordinate geometry to four equivalent Ce and five Al atoms. There are a spread of Cu–Al bond distances ranging from 2.33–2.47 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a distorted bent 120 degrees geometry to two equivalent Ce, two equivalent Cu, two equivalent Al, and four equivalent Si atoms. Both Al–Al bond lengths are 2.61 Å. All Al–Si bond lengths are 2.99 Å. In the second Al site, Al is bonded in a 4-coordinate geometry to two equivalent Ce, four Cu, and one Si atom. The Al–Si bond length is 2.72 Å. In the third Al site, Al is bonded to two equivalent Ce and four Cu atoms to form a mixture of distorted corner and edge-sharing AlCe2Cu4 tetrahedra. In the fourth Al site, Al is bonded in a 3-coordinate geometry to four equivalent Ce, one Cu, two equivalent Al, and two equivalent Si atoms. Both Al–Si bond lengths are 2.59 Å. Si is bonded in a 2-coordinate geometry to two equivalent Ce, two equivalent Cu, and seven Al atoms.
DOI: 10.17188/1686836
title: Materials Data on NdTl(MoO4)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: 10.17188/1686837
title: Materials Data on Ho2ScNbO7 by Materials Project

description: Ho2ScNbO7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to eight O2- atoms to form distorted HoO8 hexagonal bipyramids that share edges with two equivalent HoO8 hexagonal bipyramids, edges with two equivalent ScO6 octahedra, and edges with four equivalent NbO6 octahedra. There are a spread of Ho–O bond distances ranging from 2.21–2.56 Å. In the second Ho3+ site, Ho3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.29–2.52 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with two equivalent ScO6 octahedra, corners with four equivalent NbO6 octahedra, and edges with two equivalent HoO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 53–60°. There are two shorter (2.10 Å) and four longer (2.11 Å) Sc–O bond lengths. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent ScO6 octahedra, and edges with four equivalent HoO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 46–53°. There are four shorter (1.99 Å) and two longer (2.02 Å) Nb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ho3+, one Sc3+, and one Nb5+ atom. In the second O2- site, O2- is bonded to two equivalent Ho3+ and two equivalent Sc3+ atoms to form OHo2Sc2 tetrahedra that share corners with six OHo2Sc2 tetrahedra and an edgeedge with one OHo4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ho3+ and two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded to four Ho3+ atoms to form a mixture of edge and corner-sharing OHo4 tetrahedra.
DOI: 10.17188/1686840
title: Materials Data on MnRuN2 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: 10.17188/1686841
title: Materials Data on Li2FeCO5 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: 10.17188/1686842
title: Materials Data on KHoO3 by Materials Project

description: KHoO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K is bonded to twelve equivalent O atoms to form KO12 cuboctahedra that share corners with twelve equivalent KO12 cuboctahedra, faces with six equivalent KO12 cuboctahedra, and faces with eight equivalent HoO6 octahedra. All K–O bond lengths are 3.15 Å. Ho is bonded to six equivalent O atoms to form HoO6 octahedra that share corners with six equivalent HoO6 octahedra and faces with eight equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ho–O bond lengths are 2.22 Å. O is bonded in a distorted linear geometry to four equivalent K and two equivalent Ho atoms.
DOI: 10.17188/1686843
title: Materials Data on Sr3GaAs3 by Materials Project

description: Sr3GaAs3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six As3- atoms to form distorted SrAs6 octahedra that share corners with five equivalent SrAs6 octahedra, corners with four equivalent GaAs4 tetrahedra, edges with eight SrAs6 octahedra, and a faceface with one GaAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–23°. There are a spread of Sr–As bond distances ranging from 3.19–3.50 Å. In the second Sr2+ site, Sr2+ is bonded to six As3- atoms to form distorted SrAs6 octahedra that share corners with five equivalent SrAs6 octahedra, corners with four equivalent GaAs4 tetrahedra, edges with eight SrAs6 octahedra, and a faceface with one GaAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–25°. There are a spread of Sr–As bond distances ranging from 3.17–3.52 Å. In the third Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six As3- atoms. There are a spread of Sr–As bond distances ranging from 3.16–3.46 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six As3- atoms. There are a spread of Sr–As bond distances ranging from 3.18–3.43 Å. Ga3+ is bonded to four As3- atoms to form GaAs4 tetrahedra that share corners with eight SrAs6 octahedra, an edgeedge with one GaAs4 tetrahedra, and faces with two SrAs6 octahedra. The corner-sharing octahedra tilt angles range from 37–58°. There are a spread of Ga–As bond distances ranging from 2.52–2.57 Å. There are four inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to six Sr2+ and two equivalent Ga3+ atoms. In the second As3- site, As3- is bonded in a 8-coordinate geometry to six Sr2+ and two equivalent Ga3+ atoms. In the third As3- site, As3- is bonded to six Sr2+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing AsSr6Ga pentagonal bipyramids. In the fourth As3- site, As3- is bonded in a 7-coordinate geometry to six Sr2+ and one Ga3+ atom.
DOI: 10.17188/1686844
title: Materials Data on Mg2FeWO6 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: 10.17188/1686845
title: Materials Data on Yb(TmSe2)2 by Materials Project

description: Yb(TmSe2)2 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Yb2+ is bonded to six Se2- atoms to form YbSe6 octahedra that share corners with six equivalent TmSe6 octahedra, edges with two equivalent YbSe6 octahedra, and edges with six TmSe6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are two shorter (2.93 Å) and four longer (2.96 Å) Yb–Se bond lengths. 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 six equivalent YbSe6 octahedra, edges with two equivalent YbSe6 octahedra, and edges with six TmSe6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are two shorter (2.80 Å) and four longer (2.87 Å) Tm–Se bond lengths. In the second Tm3+ site, Tm3+ is bonded to six Se2- atoms to form TmSe6 octahedra that share edges with four equivalent YbSe6 octahedra and edges with six TmSe6 octahedra. There are four shorter (2.84 Å) and two longer (2.85 Å) Tm–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Yb2+ and three Tm3+ atoms to form a mixture of corner and edge-sharing SeYb2Tm3 square pyramids. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to one Yb2+ and three Tm3+ atoms.
DOI: 10.17188/1686846
title: Materials Data on CaMnCu3(RuO4)3 by Materials Project

description: CaMnCu3(RuO4)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share faces with two equivalent MnO6 octahedra and faces with six equivalent RuO6 octahedra. There are six shorter (2.64 Å) and six longer (2.65 Å) Ca–O bond lengths. Mn2+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with two equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 43°. All Mn–O bond lengths are 2.09 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent RuO6 octahedra, and faces with two equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 43°. There is two shorter (1.95 Å) and four longer (2.02 Å) Ru–O bond length. Cu+1.67+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.92 Å) and two longer (1.93 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Mn2+, one Ru5+, and one Cu+1.67+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two equivalent Ru5+, and one Cu+1.67+ atom.
DOI: 10.17188/1686847
title: Materials Data on CrCo5O12 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: 10.17188/1686848
title: Materials Data on BaVPO6 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: 10.17188/1686849
title: Materials Data on CaMn(Si2O5)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: 10.17188/1686850
title: Materials Data on Mn6O5F7 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: 10.17188/1686851
title: Materials Data on Sc2NiPd by Materials Project

description: Sc2PdNi is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded in a body-centered cubic geometry to four equivalent Pd and four equivalent Ni atoms. All Sc–Pd bond lengths are 2.81 Å. All Sc–Ni bond lengths are 2.81 Å. Pd is bonded in a body-centered cubic geometry to eight equivalent Sc atoms. Ni is bonded in a body-centered cubic geometry to eight equivalent Sc atoms.
DOI: 10.17188/1686852
title: Materials Data on AmH2 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