cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1740347
title: Materials Data on Yb2Mn3Sb3O14 by Materials Project

description: Yb2Mn3Sb3O14 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Yb3+ is bonded to eight O2- atoms to form YbO8 hexagonal bipyramids that share edges with two equivalent YbO8 hexagonal bipyramids, edges with four MnO8 hexagonal bipyramids, edges with two equivalent MnO6 octahedra, and edges with four SbO6 octahedra. There are a spread of Yb–O bond distances ranging from 2.38–2.54 Å. There are three inequivalent Mn+2.33+ sites. In the first Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six SbO6 octahedra, edges with two equivalent MnO8 hexagonal bipyramids, and edges with four equivalent YbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 46–48°. There is two shorter (1.92 Å) and four longer (1.93 Å) Mn–O bond length. In the second Mn+2.33+ site, Mn+2.33+ is bonded to eight O2- atoms to form distorted MnO8 hexagonal bipyramids that share edges with two equivalent MnO8 hexagonal bipyramids, edges with four equivalent YbO8 hexagonal bipyramids, and edges with six SbO6 octahedra. There are two shorter (2.16 Å) and six longer (2.53 Å) Mn–O bond lengths. In the third Mn+2.33+ site, Mn+2.33+ is bonded to eight O2- atoms to form distorted MnO8 hexagonal bipyramids that share edges with two equivalent MnO8 hexagonal bipyramids, edges with four equivalent YbO8 hexagonal bipyramids, edges with two equivalent MnO6 octahedra, and edges with four equivalent SbO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.56 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent SbO6 octahedra, edges with two equivalent MnO8 hexagonal bipyramids, and edges with four equivalent YbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 48–50°. There is two shorter (1.97 Å) and four longer (2.00 Å) Sb–O bond length. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four SbO6 octahedra, edges with two equivalent YbO8 hexagonal bipyramids, and edges with four MnO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of Sb–O bond distances ranging from 1.98–2.00 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Yb3+ and two Mn+2.33+ atoms to form distorted corner-sharing OYb2Mn2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Yb3+, one Mn+2.33+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Mn+2.33+ and two equivalent Sb5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+, two Mn+2.33+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+, one Mn+2.33+, and two Sb5+ atoms.
DOI: 10.17188/1740349
title: Materials Data on CaEu2(GeO3)4 by Materials Project

description: CaEu2(GeO3)4 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with eight GeO4 tetrahedra. There are four shorter (2.31 Å) and two longer (2.59 Å) Ca–O bond lengths. There are two inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded to six O2- atoms to form EuO6 octahedra that share corners with eight GeO4 tetrahedra. There are four shorter (2.28 Å) and two longer (2.57 Å) Eu–O bond lengths. In the second Eu3+ site, Eu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.44–2.49 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent CaO6 octahedra, corners with two equivalent EuO6 octahedra, and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–69°. There are a spread of Ge–O bond distances ranging from 1.73–1.83 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent CaO6 octahedra, corners with two equivalent EuO6 octahedra, and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–69°. There are a spread of Ge–O bond distances ranging from 1.73–1.83 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Eu3+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Eu3+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Eu3+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Eu3+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two Ge4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Eu3+ and two Ge4+ atoms.
DOI: 10.17188/1740350
title: Materials Data on KV(SO4)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: 10.17188/1740351
title: Materials Data on MgSi by Materials Project

description: MgSi crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and eight Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.86–3.10 Å. There are a spread of Mg–Si bond distances ranging from 2.71–3.09 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and six Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.94–3.00 Å. There are a spread of Mg–Si bond distances ranging from 2.83–3.21 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Mg and seven Si atoms. There are one shorter (3.02 Å) and one longer (3.07 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.84–3.07 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and eight Si atoms. There are one shorter (2.94 Å) and one longer (3.03 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.72–3.08 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to six Mg and six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.85–3.04 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Mg and eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.80–2.91 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.56 Å. In the second Si site, Si is bonded in a 11-coordinate geometry to eight Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.76–2.92 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to six Mg and four Si atoms. The Si–Si bond length is 2.69 Å. In the fourth Si site, Si is bonded in a 4-coordinate geometry to six Mg and three Si atoms. The Si–Si bond length is 2.79 Å. In the fifth Si site, Si is bonded in a 10-coordinate geometry to eight Mg and two Si atoms. The Si–Si bond length is 2.56 Å. In the sixth Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom.
DOI: 10.17188/1740352
title: Materials Data on CaUO4 by Materials Project

description: CaUO4 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ca2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ca–O bond lengths are 2.40 Å. U6+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All U–O bond lengths are 2.23 Å. O2- is bonded to two equivalent Ca2+ and two equivalent U6+ atoms to form a mixture of corner and edge-sharing OCa2U2 tetrahedra.
DOI: 10.17188/1740353
title: Materials Data on Cd6(CoO3)5 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: 10.17188/1740354
title: Materials Data on CoPb2WO6 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: 10.17188/1740355
title: Materials Data on Li4Mn3Co3(NiO8)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: 10.17188/1740356
title: Materials Data on U6Si19Pt30 by Materials Project

description: U6Pt30Si19 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. U4+ is bonded in a 6-coordinate geometry to six Pt2- atoms. There are a spread of U–Pt bond distances ranging from 3.09–3.13 Å. There are five inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a 2-coordinate geometry to two equivalent U4+ and four Si+1.89+ atoms. There are a spread of Pt–Si bond distances ranging from 2.38–2.67 Å. In the second Pt2- site, Pt2- is bonded to four Si+1.89+ atoms to form a mixture of distorted corner and edge-sharing PtSi4 tetrahedra. There are a spread of Pt–Si bond distances ranging from 2.43–2.57 Å. In the third Pt2- site, Pt2- is bonded in a 2-coordinate geometry to two equivalent U4+ and four Si+1.89+ atoms. There are a spread of Pt–Si bond distances ranging from 2.40–2.67 Å. In the fourth Pt2- site, Pt2- is bonded in a 5-coordinate geometry to five Si+1.89+ atoms. There are a spread of Pt–Si bond distances ranging from 2.46–2.64 Å. In the fifth Pt2- site, Pt2- is bonded in a 4-coordinate geometry to two equivalent U4+ and four Si+1.89+ atoms. There are a spread of Pt–Si bond distances ranging from 2.40–2.60 Å. There are four inequivalent Si+1.89+ sites. In the first Si+1.89+ site, Si+1.89+ is bonded in a 7-coordinate geometry to seven Pt2- atoms. In the second Si+1.89+ site, Si+1.89+ is bonded in a 6-coordinate geometry to six Pt2- atoms. In the third Si+1.89+ site, Si+1.89+ is bonded in a 7-coordinate geometry to seven Pt2- atoms. In the fourth Si+1.89+ site, Si+1.89+ is bonded in a distorted octahedral geometry to six equivalent Pt2- atoms.
DOI: 10.17188/1740357
title: Materials Data on NaCaAlSi2O7 by Materials Project

description: CaNaAlSi2O7 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.75 Å. Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.57 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four equivalent O2- atoms to form AlO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. All Al–O bond lengths are 1.77 Å. In the second Al3+ site, Al3+ is bonded to four equivalent O2- atoms to form AlO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. All Al–O bond lengths are 1.76 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with two equivalent AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with two equivalent AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Ca2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Ca2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Al3+, and one Si4+ atom.
DOI: 10.17188/1740358
title: Materials Data on Mn5Al8 by Materials Project

description: Al8Mn5 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent Mn sites. In the first Mn site, Mn is bonded to nine Mn and three equivalent Al atoms to form distorted MnMn9Al3 cuboctahedra that share faces with two equivalent AlMn3Al9 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.29–2.64 Å. All Mn–Al bond lengths are 2.55 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to six Mn and six Al atoms. There are a spread of Mn–Mn bond distances ranging from 2.54–2.67 Å. There are a spread of Mn–Al bond distances ranging from 2.41–2.62 Å. In the third Mn site, Mn is bonded in a 12-coordinate geometry to five Mn and seven Al atoms. Both Mn–Mn bond lengths are 2.76 Å. There are a spread of Mn–Al bond distances ranging from 2.49–2.62 Å. In the fourth Mn site, Mn is bonded in a 12-coordinate geometry to four Mn and eight Al atoms. There are a spread of Mn–Al bond distances ranging from 2.52–2.82 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to four Mn and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.64–2.88 Å. In the second Al site, Al is bonded in a 11-coordinate geometry to three Mn and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.56–2.89 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to five Mn and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.79–3.02 Å. In the fourth Al site, Al is bonded to three equivalent Mn and nine Al atoms to form distorted AlMn3Al9 cuboctahedra that share faces with two equivalent MnMn9Al3 cuboctahedra. All Al–Al bond lengths are 2.66 Å. In the fifth Al site, Al is bonded in a 1-coordinate geometry to four Mn and nine Al atoms.
DOI: 10.17188/1740359
title: Materials Data on YTh by Materials Project

description: ThY crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Th is bonded in a 8-coordinate geometry to four equivalent Th and four equivalent Y atoms. All Th–Th bond lengths are 3.46 Å. All Th–Y bond lengths are 3.49 Å. Y is bonded in a 8-coordinate geometry to four equivalent Th and four equivalent Y atoms. All Y–Y bond lengths are 3.46 Å.
DOI: 10.17188/1740360
title: Materials Data on P2H12C4O3 by Materials Project

description: C4P2H12O3 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four 14337-82-7 molecules. there are two inequivalent C4- sites. In the first C4- site, C4- is bonded to one P5+ and three H1+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.80 Å. All C–H bond lengths are 1.10 Å. In the second C4- site, C4- is bonded to one P5+ and three H1+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.80 Å. All C–H bond lengths are 1.10 Å. P5+ is bonded to two C4- and two O2- atoms to form distorted corner-sharing PC2O2 tetrahedra. There is one shorter (1.49 Å) and one longer (1.65 Å) P–O bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom.
DOI: 10.17188/1740361
title: Materials Data on Mn3Fe(PO4)4 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1740364
title: Materials Data on K2TlInF6 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: 10.17188/1740365
title: Materials Data on LaPmGa2 by Materials Project

description: PmLaGa2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pm is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Pm–Ga bond lengths are 3.23 Å. La is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All La–Ga bond lengths are 3.23 Å. Ga is bonded in a body-centered cubic geometry to four equivalent Pm and four equivalent La atoms.
DOI: 10.17188/1740366
title: Materials Data on Li7Co5O12 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: 10.17188/1740367
title: Materials Data on NiC4Br3N by Materials Project

description: NiBr2(C)3BrCN crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of two cyanogen bromide molecules; two propane molecules; and one NiBr2 ribbon oriented in the (0, 1, 0) direction. In the NiBr2 ribbon, Ni2+ is bonded in a square co-planar geometry to four Br1- atoms. All Ni–Br bond lengths are 2.33 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Ni2+ atoms. In the second Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Ni2+ atoms.
DOI: 10.17188/1740369
title: Materials Data on La2BeGe by Materials Project

description: BeLa2Ge crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two BeLa2Ge ribbons oriented in the (1, 0, 0) direction. Be is bonded in a linear geometry to two equivalent La atoms. Both Be–La bond lengths are 2.70 Å. La is bonded in a linear geometry to one Be and one Ge atom. The La–Ge bond length is 2.71 Å. Ge is bonded in a linear geometry to two equivalent La atoms.
DOI: 10.17188/1740370
title: Materials Data on LiMnP3HO10 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: 10.17188/1740371
title: Materials Data on NiSO9 by Materials Project

description: NiO6SO3 crystallizes in the trigonal R3 space group. The structure is zero-dimensional and consists of three sulfur trioxide molecules and three NiO6 clusters. In each NiO6 cluster, Ni is bonded in a distorted octahedral geometry to six O atoms. There is three shorter (1.81 Å) and three longer (1.82 Å) Ni–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Ni atom. In the second O site, O is bonded in a single-bond geometry to one Ni atom.
DOI: 10.17188/1740373
title: Materials Data on HgClO6 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: 10.17188/1740377
title: Materials Data on Li2ScIn by Materials Project

description: Li2ScIn 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 four equivalent Sc and four equivalent In atoms. All Li–Sc bond lengths are 2.87 Å. All Li–In bond lengths are 2.87 Å. Sc is bonded in a distorted body-centered cubic geometry to eight equivalent Li atoms. In is bonded in a body-centered cubic geometry to eight equivalent Li atoms.
DOI: 10.17188/1740378
title: Materials Data on Li2Si2NiO6 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