Observations of coexistence of FCC and HCP phases in C60 by HREM

Author(s):  
Z.G. Li ◽  
Paul J. Fagan

Since the discovery of a large scale synthesis of fullerenes there has been intense interest in the structure of these materials. The first diffraction data suggested that crystalline C60 had a hexagonal close-packed (hep) structure with a nearest neighbor distance of 10.04 Å. The possibility of a disordered stacking of C60 molecules was first noted in this study. Since then, there has been some confusion regarding the exact crystalline structure of C60 as determined by electron and X-ray diffraction. In particular, a diffraction feature corresponding to a spacing of 8.7 Å has been noted in several studies. Recendy there had been a growing consensus that fcc is the correct structure for sublimed C60. Although the internal carbon atom arrangement of the C60 molecules cannot be determined, the actual packing and defects in C60 crystals over small and relatively large regions are readily seen by HRTEM. We have found by direct imaging a relatively large region of defect-free hep packing of C60 spheres sublimed onto a relatively cool microscopy grid.

1990 ◽  
Vol 45 (5) ◽  
pp. 623-626 ◽  
Author(s):  
Kazuo Igarashi ◽  
Mineo Kosaka ◽  
Masahiro Ikeda ◽  
Junichi Mochinaga

Abstract The structure of molten NdClj at 800 CC has been investigated by X-ray scattering and the correlation method. The nearest neighbor distance and coordination number of Nd-Cl are 2.77 Ä and 5.5 A, respectively. The Nd-Nd and CI-CI distances are 5.08 and 4.04 Ä, respectively. The average nearest neighbor distance and coordination number decrease markedly on melting, and the resulting short range structure of the melt is approximately octahedral


1996 ◽  
Vol 457 ◽  
Author(s):  
A. S. Edelstein ◽  
V. G. Harris ◽  
D. Rolison ◽  
J. H. Perepezko ◽  
D. Smith

ABSTRACTA brief review will be given of the preparation, synthesis and properties of the Cu/Co system. The special case of the synthesis of nanocrystalline Cu.80Co.20 by precipitation and reduction of hydroxides is discussed in more detail. It was found that the lattice constant of nanocrystalline Cu.80Co.20. determined from x-ray diffraction measurements, approximately fits Vegard's Law and the average nearest neighbor distance from both the Cu and Co atoms, determined from EXAFS measurements, ir shifted from their bulk values. Samples given the minimum heat treatment needed to reduce the hydroxides contained Co-rich regions. Heat treatments cause the Co to segregate preferentially onto the surface of the Cu crystals. The presence of the Co delays the oxidation of the Cu surfaces.


2007 ◽  
Vol 52 (4) ◽  
pp. 195-199 ◽  
Author(s):  
S. K. Filatov ◽  
N. A. Bendeliani ◽  
B. Albert ◽  
J. Kopf ◽  
T. I. Dyuzheva ◽  
...  

1985 ◽  
Vol 57 ◽  
Author(s):  
A. J. Drehman

AbstractDensity and x-ray diffraction measurements were performed over a wide compositional range of U-Fe and U-Co metallic glass ribbons. The compositional dependence of both the density and the average nearest neighbor distance exhibits a change in slope at approximately 28 at.% transition metal. This suggests an “ideal” glass composition possessing a minimum excess volume. A qualitative model of atomic packing is proposed, which is based on the compositional dependence of the atomic volume and nearest neighbor distance.


2017 ◽  
Vol 19 (3) ◽  
pp. 137-144 ◽  
Author(s):  
Zheng Xiong ◽  
Yinyan He ◽  
Jason R. Hattrick-Simpers ◽  
Jianjun Hu

2008 ◽  
Vol 64 (2) ◽  
pp. 217-222 ◽  
Author(s):  
Edward E. Avila ◽  
Asiloé J. Mora ◽  
Gerzon E. Delgado ◽  
Ricardo R. Contreras ◽  
Andrew N. Fitch ◽  
...  

A series of bidentate nitrogen–sulfur pro-ligands has been designed and synthesized with the purpose of introducing a structural modification that favours the tetrahedral site distortions of metalloprotein systems with metallic centers surrounded by ligands containing two N atoms and two S atoms as donor groups. Some of these new pro-ligands were obtained only as powders. Here we present the molecular and crystalline structure of cycloheptanespiro-3′(4′H)-6′,7′,8′,9′-tetrahydrocyclohexa[b][1,4]thiazole-2′(5′H)-thione (I) solved and refined from powder synchrotron X-ray diffraction data. Two independent molecules comprising a total of 36 non-H atoms were obtained from the direct-methods solution and refined against the powder X-ray diffraction data using the Rietveld method. The molecular conformations of the heterocyclic benzothiazine ring, the fused heptenyl ring and the heptanyl spiro ring are thoroughly discussed and compared with VASP theoretical calculations and other related structures. The packing of molecules in (I) is based on hydrogen bonds of the type N—H...S and hydrophobic C—H interactions.


2019 ◽  
Vol 74 (4) ◽  
pp. 357-363
Author(s):  
Daniela Vitzthum ◽  
Hubert Huppertz

AbstractThe mixed cation triel borate Ga4In4B15O33(OH)3 was synthesized in a Walker-type multianvil apparatus at high-pressure/high-temperature conditions of 12.5 GPa and 1300°C. Although the product could not be reproduced in further experiments, its crystal structure could be reliably determined via single-crystal X-ray diffraction data. Ga4In4B15O33(OH)3 crystallizes in the tetragonal space group I41/a (origin choice 2) with the lattice parameters a = 11.382(2), c = 15.244(2) Å, and V = 1974.9(4) Å3. The structure of the quaternary triel borate consists of a complex network of BO4 tetrahedra, edge-sharing InO6 octahedra in dinuclear units, and very dense edge-sharing GaO6 octahedra in tetranuclear units.


1984 ◽  
Vol 140 (2-3) ◽  
pp. 202-205 ◽  
Author(s):  
Walter Morisset ◽  
Werner Wehrmeyer ◽  
Tilman Schirmer ◽  
Wolfram Bode

2021 ◽  
Author(s):  
Anna Agnieszka Hoser ◽  
Marcin Sztylko ◽  
Damian Trzybiński ◽  
Anders Østergaard Madsen

A framework for estimation of thermodynamic properties for molecular crystals via refinement of frequencies from DFT calculations against X-ray diffraction data is presented. The framework provides an efficient approach to...


1977 ◽  
Vol 22 (2) ◽  
pp. 207-214 ◽  
Author(s):  
A.M. Merle ◽  
M. Lamotte ◽  
S. Risemberg ◽  
C. Hauw ◽  
J. Gaultier ◽  
...  

Sign in / Sign up

Export Citation Format

Share Document