cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1662455
title: Materials Data on ThH8(CO3)4 by Materials Project

description: ThH8(CO3)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Th4+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Th–O bond distances ranging from 2.45–2.56 Å. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.55 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one C3+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to three H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one C3+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Th4+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one C3+ atom.
DOI: 10.17188/1662456
title: Materials Data on Cr3B7BrO13 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: 10.17188/1662457
title: Materials Data on Y3MnAu5 by Materials Project

description: Y3MnAu5 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Y is bonded in a 9-coordinate geometry to nine Au atoms. There are a spread of Y–Au bond distances ranging from 2.92–3.27 Å. Mn is bonded in a 8-coordinate geometry to eight Au atoms. There are a spread of Mn–Au bond distances ranging from 2.70–2.98 Å. There are four inequivalent Au sites. In the first Au site, Au is bonded in an octahedral geometry to six equivalent Y atoms. In the second Au site, Au is bonded in a distorted body-centered cubic geometry to six equivalent Y and two equivalent Mn atoms. In the third Au site, Au is bonded in a 4-coordinate geometry to six equivalent Y and one Mn atom. In the fourth Au site, Au is bonded in a 7-coordinate geometry to five equivalent Y and two equivalent Mn atoms.
DOI: 10.17188/1662458
title: Materials Data on NaSrNb2O6 by Materials Project

description: NaSrNb2O6 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Na1+ is bonded to twelve O2- atoms to form distorted NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent NbO6 octahedra. There are a spread of Na–O bond distances ranging from 2.74–3.05 Å. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent NaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, and faces with eight equivalent NbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.69–2.99 Å. Nb+4.50+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent NbO6 octahedra, faces with four equivalent NaO12 cuboctahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are two shorter (2.02 Å) and four longer (2.03 Å) Nb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, two equivalent Sr2+, and two equivalent Nb+4.50+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, two equivalent Sr2+, and two equivalent Nb+4.50+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Na1+, two equivalent Sr2+, and two equivalent Nb+4.50+ atoms.
DOI: 10.17188/1662459
title: Materials Data on CeAgPb by Materials Project

description: CeAgPb crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to six equivalent Ag and six equivalent Pb atoms. There are a spread of Ce–Ag bond distances ranging from 3.66–4.11 Å. There are a spread of Ce–Pb bond distances ranging from 3.66–4.12 Å. Ag is bonded in a 10-coordinate geometry to six equivalent Ce, three equivalent Ag, and one Pb atom. There are one shorter (3.28 Å) and two longer (3.30 Å) Ag–Ag bond lengths. The Ag–Pb bond length is 3.59 Å. Pb is bonded in a 10-coordinate geometry to six equivalent Ce, one Ag, and three equivalent Pb atoms. There are one shorter (3.28 Å) and two longer (3.30 Å) Pb–Pb bond lengths.
DOI: 10.17188/1662460
title: Materials Data on Sm4Rh by Materials Project

description: Sm4Rh is Iron carbide-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight Sm4Rh clusters. Sm is bonded in a single-bond geometry to one Rh atom. The Sm–Rh bond length is 2.64 Å. Rh is bonded in a tetrahedral geometry to four equivalent Sm atoms.
DOI: 10.17188/1662462
title: Materials Data on Gd4MgRu by Materials Project

description: MgGd4Ru crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Gd atoms to form a mixture of corner and face-sharing MgGd9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.10 Å. There are a spread of Mg–Gd bond distances ranging from 3.36–3.60 Å. There are three inequivalent Gd sites. In the first Gd site, Gd is bonded in a 3-coordinate geometry to three equivalent Mg, three equivalent Gd, and three equivalent Ru atoms. All Gd–Gd bond lengths are 3.54 Å. All Gd–Ru bond lengths are 2.87 Å. In the second Gd site, Gd is bonded in a bent 150 degrees geometry to two equivalent Mg, four equivalent Gd, and two equivalent Ru atoms. All Gd–Gd bond lengths are 3.68 Å. Both Gd–Ru bond lengths are 2.80 Å. In the third Gd site, Gd is bonded in a 4-coordinate geometry to two equivalent Mg, ten Gd, and two equivalent Ru atoms. All Gd–Gd bond lengths are 3.68 Å. Both Gd–Ru bond lengths are 3.54 Å. Ru is bonded in a 6-coordinate geometry to nine Gd atoms.
DOI: 10.17188/1662464
title: Materials Data on KMg3Cu(AsO4)3 by Materials Project

description: KMg3Cu(AsO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.67–3.00 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 pentagonal pyramids that share corners with six AsO4 tetrahedra and edges with two equivalent MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.11–2.20 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six AsO4 tetrahedra, an edgeedge with one MgO6 octahedra, and an edgeedge with one MgO6 pentagonal pyramid. There are a spread of Mg–O bond distances ranging from 2.03–2.19 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.95 Å) and two longer (1.97 Å) Cu–O bond length. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent MgO6 octahedra and corners with two equivalent MgO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 60–61°. There is two shorter (1.72 Å) and two longer (1.75 Å) As–O bond length. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent MgO6 octahedra and corners with two equivalent MgO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 37–61°. There are a spread of As–O bond distances ranging from 1.70–1.74 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, two Mg2+, and one As5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, two Mg2+, and one As5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Mg2+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Cu2+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Cu2+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one As5+ atom.
DOI: 10.17188/1662465
title: Materials Data on DySiAg by Materials Project

description: DyAgSi crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Dy3+ is bonded to five Si4- atoms to form a mixture of distorted edge and corner-sharing DySi5 square pyramids. There are one shorter (2.96 Å) and four longer (2.98 Å) Dy–Si bond lengths. Ag1+ is bonded in a 4-coordinate geometry to four Si4- atoms. There are two shorter (2.69 Å) and two longer (2.74 Å) Ag–Si bond lengths. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to six equivalent Dy3+ and three equivalent Ag1+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to three equivalent Dy3+ and six equivalent Ag1+ atoms.
DOI: 10.17188/1662467
title: Materials Data on Tm3Co11B4 by Materials Project

description: Tm3Co11B4 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 6-coordinate geometry to six equivalent Co atoms. All Tm–Co bond lengths are 2.87 Å. In the second Tm site, Tm is bonded in a 6-coordinate geometry to twelve Co and six equivalent B atoms. There are six shorter (2.83 Å) and six longer (2.93 Å) Tm–Co bond lengths. All Tm–B bond lengths are 2.88 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to three equivalent Tm and six equivalent Co atoms. All Co–Co bond lengths are 2.44 Å. In the second Co site, Co is bonded in a distorted square co-planar geometry to four equivalent Tm and four equivalent B atoms. All Co–B bond lengths are 2.05 Å. In the third Co site, Co is bonded in a distorted L-shaped geometry to two equivalent Tm, two equivalent Co, and two equivalent B atoms. Both Co–B bond lengths are 2.03 Å. B is bonded in a 6-coordinate geometry to three equivalent Tm and six Co atoms.
DOI: 10.17188/1662468
title: Materials Data on NdGdIr2 by Materials Project

description: GdNdIr2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Gd is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Gd–Ir bond lengths are 3.04 Å. Nd is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Nd–Ir bond lengths are 3.04 Å. Ir is bonded in a body-centered cubic geometry to four equivalent Gd and four equivalent Nd atoms.
DOI: 10.17188/1662469
title: Materials Data on TmTaTiO6 by Materials Project

description: TmTiTaO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Tm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.24–2.59 Å. Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.32 Å. Ta5+ is bonded to six O2- atoms to form distorted corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Ta–O bond distances ranging from 1.87–2.21 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tm3+, one Ti4+, and one Ta5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tm3+, one Ti4+, and one Ta5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ti4+ and one Ta5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Tm3+ and one Ti4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Tm3+ and one Ta5+ atom.
DOI: 10.17188/1662470
title: Materials Data on MnOF 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: 10.17188/1662471
title: Materials Data on TmSnPt by Materials Project

description: TmPtSn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Tm is bonded in a 11-coordinate geometry to five Pt and six equivalent Sn atoms. There are four shorter (3.02 Å) and one longer (3.03 Å) Tm–Pt bond lengths. There are two shorter (3.20 Å) and four longer (3.32 Å) Tm–Sn bond lengths. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to three equivalent Tm and six equivalent Sn atoms. All Pt–Sn bond lengths are 2.78 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to six equivalent Tm and three equivalent Sn atoms. All Pt–Sn bond lengths are 2.81 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Tm and four Pt atoms.
DOI: 10.17188/1662472
title: Materials Data on TaCr3(AgS4)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: 10.17188/1662474
title: Materials Data on TbTe3 by Materials Project

description: TbTe3 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two tellurium molecules and one TbTe2 sheet oriented in the (0, 0, 1) direction. In the TbTe2 sheet, Tb4+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent Te+1.33- atoms. All Tb–Te bond lengths are 2.93 Å. Te+1.33- is bonded in a linear geometry to two equivalent Tb4+ atoms.
DOI: 10.17188/1662475
title: Materials Data on DyTiFe11C by Materials Project

description: DyTiFe11C crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Dy is bonded in a distorted linear geometry to one Ti, ten Fe, and two equivalent C atoms. The Dy–Ti bond length is 3.18 Å. There are a spread of Dy–Fe bond distances ranging from 3.07–3.30 Å. Both Dy–C bond lengths are 2.43 Å. Ti is bonded in a 1-coordinate geometry to one Dy and thirteen Fe atoms. There are a spread of Ti–Fe bond distances ranging from 2.35–2.94 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to six Fe and one C atom. There are four shorter (2.46 Å) and two longer (2.63 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.90 Å. In the second Fe site, Fe is bonded in a single-bond geometry to two equivalent Ti, six Fe, and one C atom. There are four shorter (2.48 Å) and two longer (2.65 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.91 Å. In the third Fe site, Fe is bonded in a single-bond geometry to one Ti, six Fe, and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.44–2.70 Å. The Fe–C bond length is 1.89 Å. In the fourth Fe site, Fe is bonded to two equivalent Dy, one Ti, and nine Fe atoms to form distorted FeDy2TiFe9 cuboctahedra that share corners with ten equivalent FeDy2TiFe9 cuboctahedra, corners with two equivalent CDy2Fe4 octahedra, edges with four equivalent FeDy2TiFe9 cuboctahedra, faces with six equivalent FeDy2TiFe9 cuboctahedra, and faces with two equivalent CDy2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 67–69°. There are a spread of Fe–Fe bond distances ranging from 2.42–2.63 Å. In the fifth Fe site, Fe is bonded in a 1-coordinate geometry to one Ti and eight Fe atoms. All Fe–Fe bond lengths are 2.97 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to one Dy, two equivalent Ti, and eleven Fe atoms. The Fe–Fe bond length is 2.42 Å. C is bonded to two equivalent Dy and four Fe atoms to form CDy2Fe4 octahedra that share corners with eight equivalent FeDy2TiFe9 cuboctahedra, corners with two equivalent CDy2Fe4 octahedra, and faces with eight equivalent FeDy2TiFe9 cuboctahedra. The corner-sharing octahedral tilt angles are 2°.
DOI: 10.17188/1662476
title: Materials Data on LiRuF6 by Materials Project

description: LiRuF6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent RuF6 octahedra. The corner-sharing octahedral tilt angles are 39°. All Li–F bond lengths are 2.07 Å. Ru5+ is bonded to six equivalent F1- atoms to form RuF6 octahedra that share corners with six equivalent LiF6 octahedra. The corner-sharing octahedral tilt angles are 39°. All Ru–F bond lengths are 1.90 Å. F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Ru5+ atom.
DOI: 10.17188/1662477
title: Materials Data on TlCr4BiO14 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: 10.17188/1662478
title: Materials Data on V3OF7 by Materials Project

description: V3OF7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 3–32°. There are a spread of V–F bond distances ranging from 1.96–2.01 Å. In the second V3+ site, V3+ is bonded to one O2- and five F1- atoms to form distorted VOF5 octahedra that share corners with five VF6 octahedra and edges with two equivalent VOF5 octahedra. The corner-sharing octahedra tilt angles range from 27–32°. The V–O bond length is 1.81 Å. There are a spread of V–F bond distances ranging from 1.99–2.17 Å. O2- is bonded in a bent 150 degrees geometry to two equivalent V3+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent V3+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two V3+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two V3+ atoms. In the fourth F1- site, F1- is bonded in a distorted T-shaped geometry to three equivalent V3+ atoms.
DOI: 10.17188/1662479
title: Materials Data on Ho6Al43Cr4 by Materials Project

description: Ho6Cr4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Ho is bonded in a 6-coordinate geometry to one Ho, one Cr, and fifteen Al atoms. The Ho–Ho bond length is 3.39 Å. The Ho–Cr bond length is 3.48 Å. There are a spread of Ho–Al bond distances ranging from 3.03–3.46 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a 12-coordinate geometry to two equivalent Ho and ten Al atoms. There are a spread of Cr–Al bond distances ranging from 2.56–2.66 Å. In the second Cr site, Cr is bonded to twelve Al atoms to form CrAl12 cuboctahedra that share edges with six equivalent AlAl10Cr2 cuboctahedra. There are six shorter (2.64 Å) and six longer (2.80 Å) Cr–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Ho, two Cr, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–2.93 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to four equivalent Ho and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–3.08 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ho, one Cr, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–3.00 Å. In the fourth Al site, Al is bonded to two equivalent Cr and ten Al atoms to form distorted AlAl10Cr2 cuboctahedra that share corners with four equivalent AlHo3Al9 cuboctahedra, edges with two equivalent CrAl12 cuboctahedra, and faces with two equivalent AlAl10Cr2 cuboctahedra. Both Al–Al bond lengths are 2.74 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ho, one Cr, and nine Al atoms. Both Al–Al bond lengths are 2.95 Å. In the sixth Al site, Al is bonded to three equivalent Ho and nine Al atoms to form a mixture of face and corner-sharing AlHo3Al9 cuboctahedra. All Al–Al bond lengths are 2.80 Å. In the seventh Al site, Al is bonded in a 10-coordinate geometry to two equivalent Ho, one Cr, and seven Al atoms. The Al–Al bond length is 2.74 Å.