cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1208403
title: Materials Data on Sm2As4O9 by Materials Project

description: Sm2As4O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sm–O bond distances ranging from 2.36–2.87 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.36–2.71 Å. There are four inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.76–1.88 Å. In the second As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.75–1.88 Å. In the third As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.75–1.90 Å. In the fourth As3+ site, As3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.76–1.93 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Sm3+ and one As3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Sm3+ and two As3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two As3+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Sm3+ and one As3+ atom. In the fifth O2- site, O2- is bonded to three Sm3+ and one As3+ atom to form distorted edge-sharing OSm3As tetrahedra. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Sm3+ and one As3+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sm3+ and one As3+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Sm3+ and one As3+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sm3+ and two As3+ atoms.
DOI: 10.17188/1208404
title: Materials Data on GdScGe by Materials Project

description: GdScGe crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Gd is bonded in a 5-coordinate geometry to five equivalent Ge atoms. There are one shorter (3.10 Å) and four longer (3.12 Å) Gd–Ge bond lengths. Sc is bonded in a distorted square co-planar geometry to four equivalent Ge atoms. All Sc–Ge bond lengths are 2.91 Å. Ge is bonded in a 9-coordinate geometry to five equivalent Gd and four equivalent Sc atoms.
DOI: 10.17188/1208405
title: Materials Data on Sc(AlC)3 by Materials Project

description: ScAl3C3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sc3+ is bonded to six equivalent C4- atoms to form ScC6 octahedra that share corners with six equivalent AlC4 tetrahedra, edges with six equivalent ScC6 octahedra, and edges with six equivalent AlC4 tetrahedra. All Sc–C bond lengths are 2.42 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four C4- atoms to form AlC4 tetrahedra that share corners with three equivalent ScC6 octahedra, corners with seven equivalent AlC4 tetrahedra, and edges with three equivalent ScC6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are one shorter (2.03 Å) and three longer (2.07 Å) Al–C bond lengths. In the second Al3+ site, Al3+ is bonded in a trigonal planar geometry to three equivalent C4- atoms. All Al–C bond lengths are 1.94 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to three equivalent Sc3+ and three equivalent Al3+ atoms to form distorted CSc3Al3 octahedra that share corners with three equivalent CSc3Al3 octahedra, corners with three equivalent CAl5 trigonal bipyramids, and edges with nine equivalent CSc3Al3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second C4- site, C4- is bonded to five Al3+ atoms to form CAl5 trigonal bipyramids that share corners with six equivalent CSc3Al3 octahedra and corners with six equivalent CAl5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 70°.
DOI: 10.17188/1208406
title: Materials Data on C by Materials Project

description: C is rhombohedral graphite-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two C sheets oriented in the (0, 0, 1) direction. C is bonded in a trigonal planar geometry to three equivalent C atoms. All C–C bond lengths are 1.42 Å.
DOI: 10.17188/1208407
title: Materials Data on ErPt2 by Materials Project

description: ErPt2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to twelve equivalent Pt atoms. All Er–Pt bond lengths are 3.18 Å. Pt is bonded to six equivalent Er and six equivalent Pt atoms to form a mixture of face, edge, and corner-sharing PtEr6Pt6 cuboctahedra. All Pt–Pt bond lengths are 2.71 Å.
DOI: 10.17188/1208409
title: Materials Data on La4Re6O19 by Materials Project

description: La4Re6O19 crystallizes in the cubic I23 space group. The structure is three-dimensional. La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.48–2.58 Å. Re+4.33+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Re–O bond distances ranging from 1.99–2.04 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a tetrahedral geometry to four equivalent La3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two equivalent Re+4.33+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two equivalent Re+4.33+ atoms.
DOI: 10.17188/1208410
title: Materials Data on Li4TeO5 by Materials Project

description: Li4TeO5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.00 Å) and one longer (2.20 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two equivalent O2- atoms. Both Li–O bond lengths are 2.31 Å. In the third Li1+ site, Li1+ is bonded in a 12-coordinate geometry to two equivalent Li1+, two equivalent Te6+, and eight O2- atoms. Both Li–Li bond lengths are 2.38 Å. Both Li–Te bond lengths are 2.37 Å. There are a spread of Li–O bond distances ranging from 2.17–2.63 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted single-bond geometry to one Li1+ and two O2- atoms. There are one shorter (1.83 Å) and one longer (2.40 Å) Li–O bond lengths. In the fifth Li1+ site, Li1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are one shorter (2.10 Å) and two longer (2.28 Å) Li–O bond lengths. Te6+ is bonded in a 2-coordinate geometry to one Li1+ and two O2- atoms. There is one shorter (1.81 Å) and one longer (2.01 Å) Te–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Li1+ and one Te6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Li1+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Li1+ atoms.
DOI: 10.17188/1208412
title: Materials Data on AgAsF7 by Materials Project

description: AgFAsF6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ag2+ is bonded to seven F1- atoms to form AgF7 pentagonal bipyramids that share corners with three equivalent AsF6 octahedra, corners with two equivalent AgF7 pentagonal bipyramids, and an edgeedge with one AsF6 octahedra. The corner-sharing octahedra tilt angles range from 32–40°. There are a spread of Ag–F bond distances ranging from 2.04–2.48 Å. As5+ is bonded to six F1- atoms to form AsF6 octahedra that share corners with three equivalent AgF7 pentagonal bipyramids and an edgeedge with one AgF7 pentagonal bipyramid. There are a spread of As–F bond distances ranging from 1.74–1.79 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ag2+ and one As5+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Ag2+ atoms. In the third F1- site, F1- is bonded in a 1-coordinate geometry to one Ag2+ and one As5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fifth F1- site, F1- is bonded in a distorted water-like geometry to one Ag2+ and one As5+ atom.
DOI: 10.17188/1208413
title: Materials Data on NdAgSn by Materials Project

description: NdAgSn crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to six equivalent Ag and six equivalent Sn atoms. There are three shorter (3.17 Å) and three longer (3.63 Å) Nd–Ag bond lengths. There are three shorter (3.26 Å) and three longer (3.52 Å) Nd–Sn bond lengths. Ag is bonded in a 10-coordinate geometry to six equivalent Nd and four equivalent Sn atoms. There are three shorter (2.86 Å) and one longer (3.20 Å) Ag–Sn bond lengths. Sn is bonded in a 10-coordinate geometry to six equivalent Nd and four equivalent Ag atoms.
DOI: 10.17188/1208414
title: Materials Data on Ga2HgS4 by Materials Project

description: HgGa2S4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Hg2+ is bonded to four equivalent S2- atoms to form HgS4 tetrahedra that share corners with eight GaS4 tetrahedra. All Hg–S bond lengths are 2.59 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four equivalent S2- atoms to form GaS4 tetrahedra that share corners with four equivalent HgS4 tetrahedra and corners with four equivalent GaS4 tetrahedra. All Ga–S bond lengths are 2.31 Å. In the second Ga3+ site, Ga3+ is bonded to four equivalent S2- atoms to form GaS4 tetrahedra that share corners with four equivalent HgS4 tetrahedra and corners with four equivalent GaS4 tetrahedra. All Ga–S bond lengths are 2.31 Å. S2- is bonded in a trigonal non-coplanar geometry to one Hg2+ and two Ga3+ atoms.
DOI: 10.17188/1208415
title: Materials Data on ScPt3 by Materials Project

description: Pt3Sc is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sc2+ is bonded to twelve equivalent Pt+0.67- atoms to form a mixture of face and corner-sharing ScPt12 cuboctahedra. All Sc–Pt bond lengths are 2.84 Å. Pt+0.67- is bonded in a distorted square co-planar geometry to four equivalent Sc2+ atoms.
DOI: 10.17188/1208416
title: Materials Data on Pr(CoGe)2 by Materials Project

description: Pr(CoGe)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pr is bonded in a 8-coordinate geometry to eight equivalent Co and eight equivalent Ge atoms. All Pr–Co bond lengths are 3.29 Å. All Pr–Ge bond lengths are 3.17 Å. Co is bonded to four equivalent Pr and four equivalent Ge atoms to form a mixture of distorted edge, face, and corner-sharing CoPr4Ge4 tetrahedra. All Co–Ge bond lengths are 2.36 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Pr, four equivalent Co, and one Ge atom. The Ge–Ge bond length is 2.76 Å.
DOI: 10.17188/1208417
title: Materials Data on Zn4B6O13 by Materials Project

description: Zn4B6O13 crystallizes in the cubic I-43m space group. The structure is three-dimensional. Zn2+ is bonded to four O2- atoms to form distorted ZnO4 trigonal pyramids that share corners with six equivalent BO4 tetrahedra and corners with three equivalent ZnO4 trigonal pyramids. There are three shorter (1.99 Å) and one longer (2.01 Å) Zn–O bond lengths. B3+ is bonded to four equivalent O2- atoms to form BO4 tetrahedra that share corners with four equivalent BO4 tetrahedra and corners with four equivalent ZnO4 trigonal pyramids. All B–O bond lengths are 1.48 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a tetrahedral geometry to four equivalent Zn2+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two equivalent B3+ atoms.
DOI: 10.17188/1208418
title: Materials Data on NbAlNi2 by Materials Project

description: Ni2NbAl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nb is bonded in a body-centered cubic geometry to eight equivalent Ni atoms. All Nb–Ni bond lengths are 2.60 Å. Ni is bonded in a body-centered cubic geometry to four equivalent Nb and four equivalent Al atoms. All Ni–Al bond lengths are 2.60 Å. Al is bonded in a body-centered cubic geometry to eight equivalent Ni atoms.
DOI: 10.17188/1208419
title: Materials Data on Pr(SiRh)2 by Materials Project

description: PrRh2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pr is bonded in a 8-coordinate geometry to eight equivalent Rh and eight equivalent Si atoms. All Pr–Rh bond lengths are 3.29 Å. All Pr–Si bond lengths are 3.19 Å. Rh is bonded to four equivalent Pr and four equivalent Si atoms to form a mixture of distorted face, edge, and corner-sharing RhPr4Si4 tetrahedra. All Rh–Si bond lengths are 2.43 Å. Si is bonded in a 9-coordinate geometry to four equivalent Pr, four equivalent Rh, and one Si atom. The Si–Si bond length is 2.57 Å.
DOI: 10.17188/1208420
title: Materials Data on LaGaS3 by Materials Project

description: LaGaS3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of La–S bond distances ranging from 2.95–3.33 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of La–S bond distances ranging from 2.90–3.20 Å. In the third La3+ site, La3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of La–S bond distances ranging from 2.85–3.14 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.26–2.31 Å. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.28–2.34 Å. In the third Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.27–2.31 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded to three La3+ and one Ga3+ atom to form distorted corner-sharing SLa3Ga trigonal pyramids. In the second S2- site, S2- is bonded to three La3+ and one Ga3+ atom to form a mixture of distorted corner and edge-sharing SLa3Ga tetrahedra. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Ga3+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Ga3+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Ga3+ atom. In the seventh S2- site, S2- is bonded in a 2-coordinate geometry to one La3+ and two Ga3+ atoms. In the eighth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ga3+ atom. In the ninth S2- site, S2- is bonded in a 2-coordinate geometry to two La3+ and two Ga3+ atoms.
DOI: 10.17188/1208421
title: Materials Data on CeAl5Ni2 by Materials Project

description: CeNi2Al5 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to four equivalent Ni and fourteen Al atoms. All Ce–Ni bond lengths are 3.16 Å. There are a spread of Ce–Al bond distances ranging from 3.30–3.53 Å. Ni is bonded in a 9-coordinate geometry to two equivalent Ce and seven Al atoms. There are a spread of Ni–Al bond distances ranging from 2.30–2.53 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a linear geometry to two equivalent Ce and two equivalent Ni atoms. In the second Al site, Al is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ce and three equivalent Ni atoms.
DOI: 10.17188/1208422
title: Materials Data on Rb2Sb4S7 by Materials Project

description: Rb2Sb4S7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Rb–S bond distances ranging from 3.42–3.99 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.44–2.84 Å. In the second Sb3+ site, Sb3+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.45–2.87 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Rb1+ and two Sb3+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Rb1+ and two Sb3+ atoms. In the third S2- site, S2- is bonded in an octahedral geometry to two equivalent Rb1+ and four Sb3+ atoms. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to three equivalent Rb1+ and two Sb3+ atoms.
DOI: 10.17188/1208423
title: Materials Data on MgGeO3 by Materials Project

description: MgGeO3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent GeO4 tetrahedra and edges with five MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.07–2.17 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with eight equivalent GeO4 tetrahedra and edges with three equivalent MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.24 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with seven MgO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–61°. There are a spread of Ge–O bond distances ranging from 1.72–1.83 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+ and two equivalent Ge4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Ge4+ atom. In the third O2- site, O2- is bonded to three Mg2+ and one Ge4+ atom to form a mixture of distorted edge and corner-sharing OMg3Ge trigonal pyramids.
DOI: 10.17188/1208424
title: Materials Data on ZrSiO4 by Materials Project

description: ZrSiO4 is Zircon structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Zr4+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.17 Å) and four longer (2.29 Å) Zr–O bond lengths. Si4+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Si–O bond lengths are 1.64 Å. O2- is bonded in a 3-coordinate geometry to two equivalent Zr4+ and one Si4+ atom.
DOI: 10.17188/1208425
title: Materials Data on Y(SiPd)2 by Materials Project

description: Y(PdSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Y is bonded in a 8-coordinate geometry to eight equivalent Pd and eight equivalent Si atoms. All Y–Pd bond lengths are 3.25 Å. All Y–Si bond lengths are 3.16 Å. Pd is bonded to four equivalent Y and four equivalent Si atoms to form a mixture of distorted edge, face, and corner-sharing PdY4Si4 tetrahedra. All Pd–Si bond lengths are 2.47 Å. Si is bonded in a 9-coordinate geometry to four equivalent Y, four equivalent Pd, and one Si atom. The Si–Si bond length is 2.33 Å.
DOI: 10.17188/1208426
title: Materials Data on Na2PdC2 by Materials Project

description: Na2PdC2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Na1+ is bonded in a trigonal planar geometry to three equivalent C2- atoms. All Na–C bond lengths are 2.66 Å. Pd2+ is bonded in a linear geometry to two equivalent C2- atoms. Both Pd–C bond lengths are 2.01 Å. C2- is bonded to three equivalent Na1+, one Pd2+, and one C2- atom to form distorted corner-sharing CNa3PdC trigonal bipyramids. The C–C bond length is 1.27 Å.
DOI: 10.17188/1208427
title: Materials Data on NaZnP by Materials Project

description: NaZnP is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Na1+ is bonded to five equivalent P3- atoms to form distorted NaP5 trigonal bipyramids that share corners with twelve equivalent ZnP4 tetrahedra, corners with four equivalent NaP5 trigonal bipyramids, edges with four equivalent ZnP4 tetrahedra, and edges with eight equivalent NaP5 trigonal bipyramids. There are one shorter (2.99 Å) and four longer (3.05 Å) Na–P bond lengths. Zn2+ is bonded to four equivalent P3- atoms to form ZnP4 tetrahedra that share corners with four equivalent ZnP4 tetrahedra, corners with twelve equivalent NaP5 trigonal bipyramids, edges with four equivalent ZnP4 tetrahedra, and edges with four equivalent NaP5 trigonal bipyramids. All Zn–P bond lengths are 2.51 Å. P3- is bonded in a 9-coordinate geometry to five equivalent Na1+ and four equivalent Zn2+ atoms.