Structure determination of LixTiS2 by neutron diffraction

1980 ◽  
Vol 58 (2) ◽  
pp. 207-213 ◽  
Author(s):  
J. R. Dahn ◽  
W. R. McKinnon ◽  
R. R. Haering ◽  
W. J. L. Buyers ◽  
B. M. Powell
Keyword(s):  
Neutron Diffraction ◽  
Crystal Structures ◽  
Structure Determination ◽  
Van Der Waals ◽  
Three Dimensional ◽  
Intercalation Compounds ◽  
Octahedral Sites

The crystal structures of the intercalation compounds of LixTiS2 are investigated by neutron diffraction for x = 0.12, 0.33, 0.67, and 1.0. The Li atoms are shown to preferentially occupy the octahedral sites in the van der Waals gaps of the host TiS2 lattice for all values of x and no evidence for three-dimensional Li ordering is observed.

Synthesis, characterization and structure determination of a three-dimensional hydrated potassium zinc divanadate: K[Zn2.5V2O7(OH)2]⋅H2O

2005 ◽  
Vol 7 (5) ◽  
pp. 616-621 ◽  
Author(s):  
Dora Hoyos ◽  
Jean-Louis Paillaud ◽  
Angélique Simon-Masseron ◽  
Jean-Louis Guth
Keyword(s):  
Structure Determination ◽  
Three Dimensional

Magnetic Structure Determination of CeT2Al10 (T = Ru and Os): Single Crystal Neutron Diffraction Studies

2011 ◽  
Vol 80 (7) ◽  
pp. 073701 ◽  
Author(s):  
Harukazu Kato ◽  
Riki Kobayashi ◽  
Tomoaki Takesaka ◽  
Takashi Nishioka ◽  
Masahiro Matsumura ◽  
...  
Keyword(s):  
Neutron Diffraction ◽  
Single Crystal ◽  
Magnetic Structure ◽  
Structure Determination

Local bond order parameters for accurate determination of crystal structures in two and three dimensions

2018 ◽  
Vol 20 (42) ◽  
pp. 27059-27068 ◽  
Author(s):  
Hossein Eslami ◽  
Parvin Sedaghat ◽  
Florian Müller-Plathe
Keyword(s):  
Crystal Structures ◽  
Bond Order ◽  
Accurate Determination ◽  
Three Dimensional ◽  
Order Parameters ◽  
Three Dimensions ◽  
Local Order ◽  
Crystalline Structures

Local order parameters for the characterization of liquid and different two- and three-dimensional crystalline structures are presented.

Structure determination of a partially ordered layered silicate material with an NMR crystallography approach

2017 ◽  
Vol 73 (3) ◽  
pp. 184-190 ◽  
Author(s):  
Darren Henry Brouwer ◽  
Sylvian Cadars ◽  
Kathryn Hotke ◽  
Jared Van Huizen ◽  
Nicholas Van Huizen
Keyword(s):  
Nmr Spectroscopy ◽  
Structure Determination ◽  
Three Dimensional ◽  
Layered Silicate ◽  
Silicate Layer ◽  
Silicate Material ◽  
X Ray Diffraction ◽  
X Ray ◽  
Nmr Crystallography

Structure determination of layered materials can present challenges for conventional diffraction methods due to the fact that such materials often lack full three-dimensional periodicity since adjacent layers may not stack in an orderly and regular fashion. In such cases, NMR crystallography strategies involving a combination of solid-state NMR spectroscopy, powder X-ray diffraction, and computational chemistry methods can often reveal structural details that cannot be acquired from diffraction alone. We present here the structure determination of a surfactant-templated layered silicate material that lacks full three-dimensional crystallinity using such an NMR crystallography approach. Through a combination of powder X-ray diffraction and advanced 29Si solid-state NMR spectroscopy, it is revealed that the structure of the silicate layer of this layered silicate material templated with cetyltrimethylammonium surfactant cations is isostructural with the silicate layer of a previously reported material referred to as ilerite, octosilicate, or RUB-18. High-field 1H NMR spectroscopy reveals differences between the materials in terms of the ordering of silanol groups on the surfaces of the layers, as well as the contents of the inter-layer space.

Die Kristallstrukturen von Magnesiumdibromid-Diglym-Addukten / Crystal Structures of Magnesium Dibromide Diglyme Adducts

1994 ◽  
Vol 49 (10) ◽  
pp. 1448-1452 ◽  
Author(s):  
Nils Metzler ◽  
Heinrich Nöth ◽  
Martin Schmidt ◽  
Andreas Treitl
Keyword(s):  
Crystal Structures ◽  
Structure Determination ◽  
Mononuclear Complex ◽  
Common Edge ◽  
X Ray ◽  
Ether Solution ◽  
In Cis ◽  
Tetrahydrofuran Solution ◽  
Oxygen Atoms

Abstract(MgBr2·diglyme)2 (1) crystallized in low yield from an ether solution of the Grignard compound mesMgBr (mes = mesityl) on adding diglyme. It is more conveniently prepared from an ether solution of MgBr2 by addition of diglyme. The mixed solvate MgBr2·diglyme thf (2) crystallized from a diglyme/tetrahydrofuran solution of 1 after addition of ether. An X-ray structure determination of 1 reveals dimeric units containing hexacoordinated Mg atoms surrounded by three oxygen atoms and three bromide atoms, with each kind of atoms arranged in a meridional fashion. The two octahedral MgO3Br3 units share a common edge with two Br atoms. Compound 2 is a mononuclear complex with the Br atoms in cis-position. The diglyme ligand occupies meridional positions of a distorted MgBr2O4 octahedron.

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