cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1690449
title: Materials Data on LiAlH4 by Materials Project

description: LiAlH4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to six H1- atoms to form LiH6 octahedra that share corners with six equivalent AlH4 tetrahedra and edges with two equivalent LiH6 octahedra. There are a spread of Li–H bond distances ranging from 1.96–2.11 Å. Al3+ is bonded to four H1- atoms to form AlH4 tetrahedra that share corners with six equivalent LiH6 octahedra. The corner-sharing octahedra tilt angles range from 45–63°. There is one shorter (1.63 Å) and three longer (1.64 Å) Al–H bond length. There are three inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Al3+ atom. In the second H1- site, H1- is bonded in a bent 120 degrees geometry to one Li1+ and one Al3+ atom. In the third H1- site, H1- is bonded in a trigonal non-coplanar geometry to two equivalent Li1+ and one Al3+ atom.
DOI: 10.17188/1690450
title: Materials Data on RbLi7(NiO3)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: 10.17188/1690451
title: Materials Data on YbMnSb2 by Materials Project

description: YbMnSb2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to eight Sb+2.50- atoms. All Yb–Sb bond lengths are 3.30 Å. In the second Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to eight Sb+2.50- atoms. All Yb–Sb bond lengths are 3.30 Å. Mn2+ is bonded to four Sb+2.50- atoms to form a mixture of corner and edge-sharing MnSb4 tetrahedra. All Mn–Sb bond lengths are 2.69 Å. There are six inequivalent Sb+2.50- sites. In the first Sb+2.50- site, Sb+2.50- is bonded in a 8-coordinate geometry to four equivalent Yb3+ and four equivalent Mn2+ atoms. In the second Sb+2.50- site, Sb+2.50- is bonded in a 8-coordinate geometry to four equivalent Yb3+ and four equivalent Mn2+ atoms. In the third Sb+2.50- site, Sb+2.50- is bonded in a 8-coordinate geometry to four equivalent Yb3+ and four equivalent Sb+2.50- atoms. All Sb–Sb bond lengths are 3.11 Å. In the fourth Sb+2.50- site, Sb+2.50- is bonded in a distorted body-centered cubic geometry to four equivalent Yb3+ and four equivalent Sb+2.50- atoms. All Sb–Sb bond lengths are 3.11 Å. In the fifth Sb+2.50- site, Sb+2.50- is bonded in a 4-coordinate geometry to four equivalent Yb3+ and four equivalent Sb+2.50- atoms. In the sixth Sb+2.50- site, Sb+2.50- is bonded in a distorted body-centered cubic geometry to four equivalent Yb3+ and four equivalent Sb+2.50- atoms.
DOI: 10.17188/1690452
title: Materials Data on Pm3Al by Materials Project

description: Pm3Al is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pm is bonded in a 12-coordinate geometry to eight equivalent Pm and four equivalent Al atoms. There are a spread of Pm–Pm bond distances ranging from 3.29–3.75 Å. There are two shorter (3.31 Å) and two longer (3.52 Å) Pm–Al bond lengths. Al is bonded to twelve equivalent Pm atoms to form a mixture of face and corner-sharing AlPm12 cuboctahedra.
DOI: 10.17188/1690454
title: Materials Data on Fe10O9F11 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: 10.17188/1690456
title: Materials Data on K2Nb4Fe2O13 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: 10.17188/1690457
title: Materials Data on PNO3 by Materials Project

description: PO3N crystallizes in the orthorhombic Pccn space group. The structure is zero-dimensional and consists of eight 6303-21-5 molecules and eight nitroxyl molecules.
DOI: 10.17188/1690458
title: Materials Data on Ca3Si2GeO9 by Materials Project

description: Ca3GeSi2O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with two SiO4 tetrahedra, corners with three equivalent GeO4 tetrahedra, edges with two equivalent CaO6 octahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.31–2.59 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share a cornercorner with one GeO4 tetrahedra, corners with four SiO4 tetrahedra, edges with two equivalent CaO6 octahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.34–2.54 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.63 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four CaO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–63°. There are a spread of Ge–O bond distances ranging from 1.72–1.79 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 corners with four CaO6 octahedra, a cornercorner with one GeO4 tetrahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–60°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two CaO6 octahedra, a cornercorner with one GeO4 tetrahedra, a cornercorner with one SiO4 tetrahedra, and edges with two CaO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ca2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ge4+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+, one Ge4+, and one Si4+ atom. In the ninth O2- site, O2- is bonded to three Ca2+ and one Ge4+ atom to form distorted edge-sharing OCa3Ge tetrahedra.
DOI: 10.17188/1690461
title: Materials Data on Zr3N by Materials Project

description: Zr3N crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to eight Zr and four equivalent N atoms. There are four shorter (2.75 Å) and four longer (3.11 Å) Zr–Zr bond lengths. All Zr–N bond lengths are 3.11 Å. In the second Zr site, Zr is bonded in a square co-planar geometry to eight equivalent Zr and four equivalent N atoms. All Zr–N bond lengths are 2.75 Å. N is bonded to twelve Zr atoms to form a mixture of distorted face, edge, and corner-sharing NZr12 cuboctahedra.
DOI: 10.17188/1690462
title: Materials Data on Lu2Te3 by Materials Project

description: (LuTe)2Te crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one tellurium molecule and two LuTe clusters. In each LuTe cluster, Lu3+ is bonded in a single-bond geometry to one Te2- atom. The Lu–Te bond length is 2.62 Å. Te2- is bonded in a single-bond geometry to one Lu3+ atom.
DOI: 10.17188/1690463
title: Materials Data on K2PtO6 by Materials Project

description: K2PtO6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. K is bonded in a 9-coordinate geometry to nine equivalent O atoms. There are a spread of K–O bond distances ranging from 2.90–2.95 Å. Pt is bonded in an octahedral geometry to six equivalent O atoms. All Pt–O bond lengths are 1.90 Å. O is bonded in a 1-coordinate geometry to three equivalent K and one Pt atom.
DOI: 10.17188/1690464
title: Materials Data on ErFe6(Sn2Ge)2 by Materials Project

description: ErFe6(Sn2Ge)2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Er is bonded to twelve equivalent Fe, two equivalent Sn, and six equivalent Ge atoms to form distorted ErFe12Sn2Ge6 hexagonal bipyramids that share faces with twenty-four equivalent FeEr2Fe4Sn4Ge2 cuboctahedra and faces with six equivalent ErFe12Sn2Ge6 hexagonal bipyramids. All Er–Fe bond lengths are 3.33 Å. Both Er–Sn bond lengths are 2.93 Å. All Er–Ge bond lengths are 3.05 Å. Fe is bonded to two equivalent Er, four equivalent Fe, four Sn, and two equivalent Ge atoms to form distorted FeEr2Fe4Sn4Ge2 cuboctahedra that share corners with fourteen equivalent FeEr2Fe4Sn4Ge2 cuboctahedra, edges with seven equivalent FeEr2Fe4Sn4Ge2 cuboctahedra, faces with nine equivalent FeEr2Fe4Sn4Ge2 cuboctahedra, and faces with four equivalent ErFe12Sn2Ge6 hexagonal bipyramids. All Fe–Fe bond lengths are 2.64 Å. There are two shorter (2.79 Å) and two longer (2.80 Å) Fe–Sn bond lengths. Both Fe–Ge bond lengths are 2.53 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 6-coordinate geometry to six equivalent Fe atoms. In the second Sn site, Sn is bonded in a 8-coordinate geometry to one Er, six equivalent Fe, and one Sn atom. The Sn–Sn bond length is 2.85 Å. Ge is bonded in a 9-coordinate geometry to three equivalent Er and six equivalent Fe atoms.
DOI: 10.17188/1690465
title: Materials Data on BaY2CoO5 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: 10.17188/1690466
title: Materials Data on V7S8 by Materials Project

description: V7S8 crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. there are five inequivalent V+2.29+ sites. In the first V+2.29+ site, V+2.29+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of V–S bond distances ranging from 2.35–2.43 Å. In the second V+2.29+ site, V+2.29+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of V–S bond distances ranging from 2.36–2.41 Å. In the third V+2.29+ site, V+2.29+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of V–S bond distances ranging from 2.37–2.41 Å. In the fourth V+2.29+ site, V+2.29+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are four shorter (2.37 Å) and two longer (2.38 Å) V–S bond lengths. In the fifth V+2.29+ site, V+2.29+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 46–47°. There are a spread of V–S bond distances ranging from 2.36–2.41 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to six V+2.29+ atoms to form distorted SV6 pentagonal pyramids that share corners with three equivalent SV6 pentagonal pyramids, corners with three equivalent SV5 trigonal bipyramids, an edgeedge with one SV6 pentagonal pyramid, and edges with three equivalent SV5 trigonal bipyramids. In the second S2- site, S2- is bonded to five V+2.29+ atoms to form distorted SV5 trigonal bipyramids that share corners with three equivalent SV6 pentagonal pyramids, a cornercorner with one SV5 trigonal bipyramid, edges with three equivalent SV6 pentagonal pyramids, and an edgeedge with one SV5 trigonal bipyramid. In the third S2- site, S2- is bonded in a 5-coordinate geometry to five V+2.29+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to five V+2.29+ atoms.
DOI: 10.17188/1690467
title: Materials Data on Li2FePO5 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: 10.17188/1690468
title: Materials Data on AmAl2Pd5 by Materials Project

description: AmPd5Al2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Am is bonded to twelve Pd atoms to form a mixture of face and corner-sharing AmPd12 cuboctahedra. There are four shorter (2.95 Å) and eight longer (3.05 Å) Am–Pd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a square co-planar geometry to four equivalent Am atoms. In the second Pd site, Pd is bonded in a 6-coordinate geometry to two equivalent Am and four equivalent Al atoms. There are two shorter (2.56 Å) and two longer (2.64 Å) Pd–Al bond lengths. Al is bonded in a body-centered cubic geometry to eight equivalent Pd atoms.
DOI: 10.17188/1690469
title: Materials Data on LiYbPd2 by Materials Project

description: LiYbPd2 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 Pd atoms. All Li–Pd bond lengths are 2.83 Å. Yb is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. All Yb–Pd bond lengths are 2.83 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Yb atoms.
DOI: 10.17188/1690470
title: Materials Data on K2Mo(OF)4 by Materials Project

description: K2Mo(OF)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to four O and four F atoms. There are a spread of K–O bond distances ranging from 2.80–2.89 Å. There are a spread of K–F bond distances ranging from 2.71–2.98 Å. In the second K site, K is bonded in a 9-coordinate geometry to two O and seven F atoms. There are one shorter (2.86 Å) and one longer (2.95 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.67–3.13 Å. Mo is bonded in a distorted pentagonal bipyramidal geometry to three O and four F atoms. There is one shorter (1.71 Å) and two longer (2.01 Å) Mo–O bond length. There are a spread of Mo–F bond distances ranging from 1.99–2.09 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted see-saw-like geometry to two K, one Mo, and one O atom. The O–O bond length is 1.41 Å. In the second O site, O is bonded in a 3-coordinate geometry to one K, one Mo, and one O atom. In the third O site, O is bonded in a distorted single-bond geometry to one K and one Mo atom. In the fourth O site, O is bonded in a water-like geometry to two equivalent K atoms. There are four inequivalent F sites. In the first F site, F is bonded to three K and one Mo atom to form a mixture of distorted corner and edge-sharing FK3Mo tetrahedra. In the second F site, F is bonded to three K and one Mo atom to form a mixture of distorted corner and edge-sharing FK3Mo tetrahedra. In the third F site, F is bonded in a 3-coordinate geometry to two K and one Mo atom. In the fourth F site, F is bonded in a 1-coordinate geometry to three K and one Mo atom.
DOI: 10.17188/1690471
title: Materials Data on TaSi4Mo by Materials Project

description: TaMoSi4 is Titanium Disilicide-derived structured and crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are three inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of Ta–Si bond distances ranging from 2.60–2.78 Å. In the second Ta5+ site, Ta5+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of Ta–Si bond distances ranging from 2.59–2.76 Å. In the third Ta5+ site, Ta5+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of Ta–Si bond distances ranging from 2.61–2.78 Å. There are three inequivalent Mo3+ sites. In the first Mo3+ site, Mo3+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of Mo–Si bond distances ranging from 2.57–2.78 Å. In the second Mo3+ site, Mo3+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of Mo–Si bond distances ranging from 2.57–2.80 Å. In the third Mo3+ site, Mo3+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of Mo–Si bond distances ranging from 2.56–2.77 Å. There are six inequivalent Si2- sites. In the first Si2- site, Si2- is bonded in a 10-coordinate geometry to one Ta5+, four Mo3+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.55–2.81 Å. In the second Si2- site, Si2- is bonded in a 10-coordinate geometry to two Ta5+, three equivalent Mo3+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.54–2.79 Å. In the third Si2- site, Si2- is bonded in a 10-coordinate geometry to one Ta5+, four Mo3+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.57–2.80 Å. In the fourth Si2- site, Si2- is bonded in a 10-coordinate geometry to four Ta5+, one Mo3+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.57–2.81 Å. In the fifth Si2- site, Si2- is bonded in a 10-coordinate geometry to three equivalent Ta5+, two Mo3+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.65–2.78 Å. In the sixth Si2- site, Si2- is bonded in a 10-coordinate geometry to four Ta5+, one Mo3+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.62–2.83 Å.
DOI: 10.17188/1690472
title: Materials Data on MnAl2O4 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: 10.17188/1690473
title: Materials Data on Dy2Mn3Cu9P7 by Materials Project

description: Dy2Mn3Cu9P7 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six equivalent P3- atoms to form distorted DyP6 pentagonal pyramids that share corners with twelve CuP4 tetrahedra, corners with six equivalent MnP5 trigonal bipyramids, edges with twelve CuP4 tetrahedra, and faces with two equivalent DyP6 pentagonal pyramids. All Dy–P bond lengths are 2.90 Å. In the second Dy3+ site, Dy3+ is bonded to six equivalent P3- atoms to form distorted DyP6 pentagonal pyramids that share corners with twelve CuP4 tetrahedra, corners with six equivalent MnP5 trigonal bipyramids, edges with nine CuP4 tetrahedra, edges with three equivalent MnP5 trigonal bipyramids, and faces with two equivalent DyP6 pentagonal pyramids. All Dy–P bond lengths are 2.88 Å. Mn2+ is bonded to five P3- atoms to form distorted MnP5 trigonal bipyramids that share corners with four DyP6 pentagonal pyramids, corners with eight CuP4 tetrahedra, corners with four equivalent MnP5 trigonal bipyramids, an edgeedge with one DyP6 pentagonal pyramid, edges with seven CuP4 tetrahedra, and edges with four equivalent MnP5 trigonal bipyramids. There are a spread of Mn–P bond distances ranging from 2.40–2.64 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with two equivalent DyP6 pentagonal pyramids, corners with twelve CuP4 tetrahedra, corners with two equivalent MnP5 trigonal bipyramids, edges with three DyP6 pentagonal pyramids, edges with three CuP4 tetrahedra, and edges with two equivalent MnP5 trigonal bipyramids. There are a spread of Cu–P bond distances ranging from 2.32–2.43 Å. In the second Cu1+ site, Cu1+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with four DyP6 pentagonal pyramids, corners with ten CuP4 tetrahedra, corners with two equivalent MnP5 trigonal bipyramids, an edgeedge with one DyP6 pentagonal pyramid, edges with three CuP4 tetrahedra, and edges with four equivalent MnP5 trigonal bipyramids. There are a spread of Cu–P bond distances ranging from 2.30–2.41 Å. In the third Cu1+ site, Cu1+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with two equivalent DyP6 pentagonal pyramids, corners with ten CuP4 tetrahedra, corners with four equivalent MnP5 trigonal bipyramids, edges with three DyP6 pentagonal pyramids, edges with four CuP4 tetrahedra, and an edgeedge with one MnP5 trigonal bipyramid. There are a spread of Cu–P bond distances ranging from 2.37–2.44 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Dy3+, two equivalent Mn2+, and five Cu1+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Dy3+, one Mn2+, and six Cu1+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to six equivalent Mn2+ and three equivalent Cu1+ atoms.