cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1286564
title: Materials Data on Ca2CuH6(CO2)6 by Materials Project

description: Ca2Cu(HCOO)6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share a cornercorner with one CuO6 octahedra and edges with two equivalent CaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of Ca–O bond distances ranging from 2.30–2.65 Å. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent CaO7 pentagonal bipyramids and edges with two equivalent CuO6 octahedra. There are four shorter (2.01 Å) and two longer (2.56 Å) Cu–O bond lengths. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the second C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the third C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one C2+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Cu2+, and one C2+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one C2+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Ca2+ and one C2+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one C2+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cu2+ and one C2+ atom.
DOI: 10.17188/1286566
title: Materials Data on H20RuC6NO14 by Materials Project

description: RuH12(C2O7)2(CH3)2NH2 is beta Sn-like structured and crystallizes in the orthorhombic Cmcm space group. The structure is zero-dimensional and consists of four dimethylazanium molecules and four RuH12(C2O7)2 clusters. In each RuH12(C2O7)2 cluster, Ru3+ is bonded in an octahedral geometry to six O2- atoms. There are two shorter (2.02 Å) and four longer (2.07 Å) Ru–O bond lengths. C+1.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.30 Å) C–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.58 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.60 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 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ru3+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ru3+ and one C+1.33+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom.
DOI: 10.17188/1286571
title: Materials Data on H21OsC9NO7 by Materials Project

description: OsC5H9O7N(CH3)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four tetramethylammonium molecules and two OsC5H9O7 clusters. In each OsC5H9O7 cluster, Os2- is bonded to two C+0.22- and four O2- atoms to form distorted OsC2O4 octahedra that share corners with two equivalent CH3O tetrahedra and an edgeedge with one OsC2O4 octahedra. Both Os–C bond lengths are 2.10 Å. There are a spread of Os–O bond distances ranging from 1.75–2.24 Å. There are five inequivalent C+0.22- sites. In the first C+0.22- site, C+0.22- is bonded in a distorted bent 120 degrees geometry to one Os2- and two O2- atoms. There is one shorter (1.23 Å) and one longer (1.37 Å) C–O bond length. In the second C+0.22- site, C+0.22- is bonded in a distorted bent 120 degrees geometry to one Os2- and two O2- atoms. There is one shorter (1.23 Å) and one longer (1.37 Å) C–O bond length. In the third C+0.22- site, C+0.22- is bonded in a tetrahedral geometry to three H1+ and one O2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–O bond length is 1.45 Å. In the fourth C+0.22- site, C+0.22- is bonded in a tetrahedral geometry to three H1+ and one O2- atom. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.44 Å. In the fifth C+0.22- site, C+0.22- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share corners with two equivalent OsC2O4 octahedra. The corner-sharing octahedra tilt angles range from 64–65°. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.42 Å. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.22- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.22- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.22- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.22- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.22- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.22- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.22- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.22- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.22- atom. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Os2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Os2- atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Os2- and one C+0.22- atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two C+0.22- atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+0.22- atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+0.22- atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two C+0.22- atoms.
DOI: 10.17188/1286574
title: Materials Data on TiSi by Materials Project

description: TiSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ti4+ is bonded in a 7-coordinate geometry to seven equivalent Si4- atoms. There are a spread of Ti–Si bond distances ranging from 2.56–2.78 Å. Si4- is bonded in a 9-coordinate geometry to seven equivalent Ti4+ and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.41 Å.
DOI: 10.17188/1286575
title: Materials Data on HoAgGe by Materials Project

description: HoAgGe crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ho is bonded in a 11-coordinate geometry to five Ag and six equivalent Ge atoms. There are one shorter (2.91 Å) and four longer (3.05 Å) Ho–Ag bond lengths. There are two shorter (3.21 Å) and four longer (3.29 Å) Ho–Ge bond lengths. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded in a 9-coordinate geometry to six equivalent Ho and three equivalent Ge atoms. All Ag–Ge bond lengths are 2.72 Å. In the second Ag site, Ag is bonded in a 9-coordinate geometry to three equivalent Ho and six equivalent Ge atoms. All Ag–Ge bond lengths are 2.85 Å. Ge is bonded in a distorted q6 geometry to six equivalent Ho and four Ag atoms.
DOI: 10.17188/1286576
title: Materials Data on Cu5Si4(HO7)2 by Materials Project

description: Cu5Si4(HO7)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.89 Å) and two longer (2.01 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.83–1.98 Å. In the third Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–1.97 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cu2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three Cu2+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Si4+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu2+ and one Si4+ atom.
DOI: 10.17188/1286579
title: Materials Data on Na2Sc2P4H12C4O13 by Materials Project

description: Na2Sc2C4P4H12O13 crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.93 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six PCO3 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.07–2.15 Å. There are two inequivalent C+3.50- sites. In the first C+3.50- site, C+3.50- is bonded in a distorted tetrahedral geometry to one P5+ and three H1+ atoms. The C–P bond length is 1.81 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the second C+3.50- site, C+3.50- is bonded in a distorted tetrahedral geometry to one P5+ and three H1+ atoms. The C–P bond length is 1.82 Å. All C–H bond lengths are 1.10 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one C+3.50- and three O2- atoms to form PCO3 tetrahedra that share corners with three equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 26–34°. There is one shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to one C+3.50- and three O2- atoms to form PCO3 tetrahedra that share corners with three equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 23–27°. There is one shorter (1.53 Å) and two longer (1.54 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 C+3.50- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+3.50- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+3.50- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.50- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.50- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.50- atom. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Sc3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Sc3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Sc3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Sc3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent Na1+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one P5+ atom.
DOI: 10.17188/1286580
title: Materials Data on ReAgO4 by Materials Project

description: AgReO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Re7+ is bonded in a tetrahedral geometry to four O2- atoms. All Re–O bond lengths are 1.76 Å. Ag1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.54–2.76 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Re7+ and two equivalent Ag1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Re7+ and two equivalent Ag1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Re7+ and two equivalent Ag1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Re7+ and two equivalent Ag1+ atoms.
DOI: 10.17188/1286581
title: Materials Data on HgH4C4(Br2N)2 by Materials Project

description: HgBr2(HC2N)2(HBr)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight aziridine molecules, eight hydrobromic acid molecules, and four mercuric bromide molecules.
DOI: 10.17188/1286582
title: Materials Data on YH8C2S2NO9 by Materials Project

description: (Y(SO4)2)2(CH3)4(NH2)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four ammonia molecules; eight methane molecules; two oxygen molecules; and two Y(SO4)2 ribbons oriented in the (1, 0, 0) direction. In each Y(SO4)2 ribbon, Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.27–2.37 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.51 Å. In the second S2- site, S2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one S2- atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Y3+ and one S2- atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and one S2- atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+ and one S2- atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one S2- atom.
DOI: 10.17188/1286583
title: Materials Data on NaH3C4S4(OF)12 by Materials Project

description: NaH3(SO3)4(CF3)4 crystallizes in the cubic I2_13 space group. The structure is three-dimensional and consists of thirty-two fluoroform molecules and one NaH3(SO3)4 framework. In the NaH3(SO3)4 framework, Na1+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.38 Å) and three longer (2.40 Å) Na–O bond lengths. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.50 Å) H–O bond length. There are two inequivalent S4+ sites. In the first S4+ site, S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.43–1.54 Å. In the second S4+ site, S4+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All S–O bond lengths are 1.46 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one H1+ and one S4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S4+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Na1+ and one S4+ atom.
DOI: 10.17188/1286584
title: Materials Data on CoH4C4(NCl2)2 by Materials Project

description: Co(HCl)4(C2N)2 is Cotunnite structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight ch3nc molecules and four Co(HCl)4 clusters. In each Co(HCl)4 cluster, Co2+ is bonded in a 5-coordinate geometry to one H1+ and four Cl1- atoms. The Co–H bond length is 1.48 Å. There are a spread of Co–Cl bond distances ranging from 2.20–2.48 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Cl1- atom. The H–Cl bond length is 1.30 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Cl1- atom. The H–Cl bond length is 1.30 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Cl1- atom. The H–Cl bond length is 1.30 Å. In the fourth H1+ site, H1+ is bonded in an L-shaped geometry to one Co2+ and one Cl1- atom. The H–Cl bond length is 1.84 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Co2+ and one H1+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Co2+ and one H1+ atom. In the third Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Co2+ and one H1+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Co2+ and one H1+ atom.
DOI: 10.17188/1286585
title: Materials Data on SbTe6H12C4N(OF5)6 by Materials Project

description: N(CH3)4SbTe6(OF5)6 is Molybdenum Carbide MAX Phase-like structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four tetramethylammonium molecules and four SbTe6(OF5)6 clusters. In each SbTe6(OF5)6 cluster, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six TeOF5 octahedra. The corner-sharing octahedra tilt angles range from 38–43°. There is four shorter (1.99 Å) and two longer (2.00 Å) Sb–O bond length. There are three inequivalent Te2+ sites. In the first Te2+ site, Te2+ is bonded to one O2- and five F1- atoms to form TeOF5 octahedra that share a cornercorner with one SbO6 octahedra. The corner-sharing octahedral tilt angles are 43°. The Te–O bond length is 1.89 Å. There is two shorter (1.87 Å) and three longer (1.88 Å) Te–F bond length. In the second Te2+ site, Te2+ is bonded to one O2- and five F1- atoms to form TeOF5 octahedra that share a cornercorner with one SbO6 octahedra. The corner-sharing octahedral tilt angles are 39°. The Te–O bond length is 1.87 Å. There are a spread of Te–F bond distances ranging from 1.87–1.89 Å. In the third Te2+ site, Te2+ is bonded to one O2- and five F1- atoms to form TeOF5 octahedra that share a cornercorner with one SbO6 octahedra. The corner-sharing octahedral tilt angles are 38°. The Te–O bond length is 1.88 Å. All Te–F bond lengths are 1.88 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one Te2+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one Te2+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one Te2+ atom. There are fifteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te2+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Te2+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Te2+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Te2+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Te2+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Te2+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Te2+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Te2+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Te2+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Te2+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Te2+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one Te2+ atom. In the thirteenth F1- site, F1- is bonded in a single-bond geometry to one Te2+ atom. In the fourteenth F1- site, F1- is bonded in a single-bond geometry to one Te2+ atom. In the fifteenth F1- site, F1- is bonded in a single-bond geometry to one Te2+ atom.