Ab Initio Structure Solution from X-ray Powder Data at Moderate Resolution:  Crystal Structure of a Microporous Layer Silicate

1997 ◽  
Vol 101 (8) ◽  
pp. 1292-1297 ◽  
Author(s):  
Silke Vortmann ◽  
Jordi Rius ◽  
Silvester Siegmann ◽  
Hermann Gies
Keyword(s):  
Crystal Structure ◽  
Ab Initio ◽  
Layer Silicate ◽  
Microporous Layer ◽  
X Ray ◽  
Structure Solution ◽  
Moderate Resolution ◽  
Ab Initio Structure

Ab initio structure determination of nanosized θ-KAlF4 with edge-sharing AlF6 octahedra

2009 ◽  
Vol 24 (3) ◽  
pp. 185-190 ◽  
Author(s):  
A. Le Bail
Keyword(s):  
Crystal Structure ◽  
Ab Initio ◽  
Fluorite Structure ◽  
Structure Type ◽  
Powder Diffraction Data ◽  
Orthorhombic Unit Cell ◽  
Common Edge ◽  
X Ray ◽  
Ab Initio Structure

θ-KAlF4 is a new nanosized potassium tetrafluoroaluminate metastable polymorph (13×18×55 nm3). The crystal structure is solved ab initio from X-ray powder diffraction data in direct space [orthorhombic unit cell with a=8.3242(3) Å, b=7.2502(3) Å, c=11.8875(4) Å, V=717.44(5) Å3, Z=8, and space group Pnma]. This new structure type, unique in the whole AIMIIIF4 family, is related to the fluorite structure and consists of AlF6 octahedra linked via a common edge forming a bioctahedral motif which is trans-connected through the corner-shared fluorine, resulting in the formation of infinite ladderlike double file of octahedra ([Al2F8]2−)n running along the b axis.

Ab initio structure determination of In2H2(P2O7)(P4O12) from X-ray powder diffraction data

2003 ◽  
Vol 218 (1) ◽  
Author(s):  
L. S. Ivashkevich ◽  
A. S. Lyakhov ◽  
A. F. Selevich ◽  
A. I. Lesnikovich
Keyword(s):  
Crystal Structure ◽  
Ab Initio ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Structure Determination ◽  
Powder Diffraction Data ◽  
X Ray ◽  
Ab Initio Structure

AbstractThe crystal structure of In

Ab initio structure solution of a novel aluminium methylphosphonate from laboratory X-ray powder diffraction data

1996 ◽  
pp. 3159 ◽  
Author(s):  
Leslie-James Sawers ◽  
Vinton J. Carter ◽  
A. Robert Armstrong ◽  
Peter G. Bruce ◽  
Paul A. Wright ◽  
...  
Keyword(s):  
Ab Initio ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Powder Diffraction Data ◽  
X Ray ◽  
Structure Solution ◽  
Ab Initio Structure

Ab-initio structure determination of zeolite RUB-10 from low resolution X-ray powder diffraction data

1995 ◽  
Vol 210 (7) ◽  
Author(s):  
H. Gies ◽  
J. Rius
Keyword(s):  
Crystal Structure ◽  
Ab Initio ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Structure Determination ◽  
Powder Diffraction Data ◽  
X Ray ◽  
Synthesis Conditions ◽  
Ab Initio Structure

AbstractThe ab-initio solution of the crystal structure of the zeolite material RUB-10 from X-ray powder diffraction data at 2 Å resolution is presented. Microcrystallinity and poor crystallinity are inherent properties of this material that could not be overcome by optimizing the synthesis conditions. RUB-10 is monoclinic with space group

New similarity index for crystal structure determination from X-ray powder diagrams

2005 ◽  
Vol 38 (6) ◽  
pp. 861-866 ◽  
Author(s):  
Detlef Walter Maria Hofmann ◽  
Ludmila Kuleshova
Keyword(s):  
Crystal Structure ◽  
Structure Determination ◽  
Structure Prediction ◽  
Similarity Index ◽  
Crystal Structure Determination ◽  
Crystal Structure Prediction ◽  
X Ray ◽  
Organic Pigments ◽  
Structure Solution ◽  
Similarity Indices

A new similarity index for automated comparison of powder diagrams is proposed. In contrast to traditionally used similarity indices, the proposed method is valid in cases of large deviations in the cell constants. The refinement according to this index closes the gap between crystal structure prediction and automated crystal structure determination. The opportunities of the new procedure have been demonstrated by crystal structure solution of un-indexed powder diagrams of some organic pigments (PY111, PR181 and Me-PR170).

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