scholarly journals Revision of the structure of Cs2CuSi5O12 leucite as orthorhombic Pbca

2010 ◽  
Vol 66 (1) ◽  
pp. 51-59 ◽  
Author(s):  
A. M. T. Bell ◽  
K. S. Knight ◽  
C. M. B. Henderson ◽  
A. N. Fitch
Keyword(s):  
Crystal Structure ◽  
High Resolution ◽  
Rietveld Method ◽  
Neutron Powder Diffraction ◽  
Cation Ordering ◽  
Powder Diffraction Data ◽  
Acta Cryst ◽  
X Ray ◽  
Neutron Powder Diffraction Data ◽  
Leucite Structure

The crystal structure of a hydrothermally synthesized leucite analogue Cs2CuSi5O12 has been determined and refined using the Rietveld method from high-resolution synchrotron X-ray and neutron powder diffraction data. This structure is based on the topology and cation-ordering scheme of the Pbca leucite structure of Cs2CdSi5O12, and exhibits five ordered Si sites and one ordered Cu tetrahedrally coordinated (T) site. This structure for Cs2CuSi5O12 is topologically identical to other known leucite structures and is different from that originally proposed by Heinrich & Baerlocher [(1991), Acta Cryst. C47, 237–241] in the tetragonal space group P4_12_12. The crystal structure of a dry-synthesized leucite analogue Cs2CuSi5O12 has also been refined; this has the Ia\bar 3d cubic pollucite structure with disordered T sites.

Determination and Rietveld refinement of the crystal structure of Li0.50Ni0.25TiO(PO4) from powder X-ray and neutron diffraction

2002 ◽  
Vol 17 (4) ◽  
pp. 290-294 ◽  
Author(s):  
B. Manoun ◽  
A. El Jazouli ◽  
P. Gravereau ◽  
J. P. Chaminade ◽  
F. Bouree
Keyword(s):  
Crystal Structure ◽  
Neutron Diffraction ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Rietveld Method ◽  
Neutron Powder Diffraction ◽  
Powder Diffraction Data ◽  
X Ray ◽  
Neutron Powder Diffraction Data ◽  
Monoclinic Cell

The structure of the oxyphosphate Li0.50Ni0.25TiO(PO4) has been determined from conventional X-ray and neutron powder diffraction data. The parameters of the monoclinic cell (space group P21/c, Z=4), obtained from X-ray results, are: a=6.3954(6) Å, b=7.2599(6) Å, c=7.3700(5) Å, and β=90.266(6)°; those resulting from neutron study are: a=6.3906(7) Å, b=7.2568(7) Å, c=7.3673(9) Å, and β=90.234(7)°. Refinement by the Rietveld method using whole profile, leads to satisfactory reliability factors: cRwp=0.128, cRp=0.100, and RB=0.038 for X-ray and cRwp=0.110, cRp=0.120, and RB=0.060 for neutrons. The structure of Li0.50Ni0.25TiO(PO4) can be described as a TiOPO4 framework constituted by chains of tilted corner-sharing TiO6 octahedra running parallel to the c axis and cross linked by phosphate tetrahedra. In this framework, there are octahedral cavities occupied by Li and Ni atoms: Li occupies the totality of the 2a sites and Ni occupies statistically half of the 2b sites. Ti atoms are displaced from the center of octahedra units in alternating long (2.242 Å) and short (1.711 Å) Ti–O bonds along chains.

The crystal structure of perdeuterated methanol monoammoniate (CD3OD·ND3) determined from neutron powder diffraction data at 4.2 and 180 K

2009 ◽  
Vol 42 (6) ◽  
pp. 1054-1061 ◽  
Author(s):  
A. D. Fortes ◽  
I. G. Wood ◽  
K. S. Knight
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Rietveld Method ◽  
Neutron Powder Diffraction ◽  
Relative Volume ◽  
Powder Diffraction Data ◽  
Orthorhombic Space Group ◽  
Neutron Powder Diffraction Data

The crystal structure of perdeuterated methanol monoammoniate, CD3OD·ND3, has been solved from neutron powder diffraction data collected at 4.2 and 180 K. The crystal structure is orthorhombic, space groupPbca(Z= 8), with unit-cell dimensionsa= 11.02320 (7),b= 7.66074 (6),c= 7.59129 (6) Å,V= 641.053 (5) Å3[ρcalc= 1162.782 (9) kg m−3] at 4.2 K, anda= 11.21169 (5),b= 7.74663 (4),c= 7.68077 (5) Å,V= 667.097 (4) Å3[ρcalc= 1117.386 (7) kg m−3] at 180 K. The crystal structure was determined byab initiomethods from the powder data; atomic coordinates and anisotropic displacement parameters were subsequently refined by the Rietveld method toRp< 3% at both temperatures. The crystal comprises a sheet-like structure in thebccrystallographic plane, consisting of strongly hydrogen bonded elements; these sheets are stacked along theaaxis, and adjacent sheets are linked by what may be comparatively weak C—D...O hydrogen bonds. Within the strongly bonded sheet structure, ND3molecules are tetrahedrally coordinated by the hydroxy moieties of the methanol molecule, accepting one hydrogen bond (O—D...N) of length ∼1.75 Å, and donating three hydrogen bonds (N—D...O) of length 2.15–2.25 Å. Two of the methyl deuterons appear to participate in weak interlayer hydrogen bonds (C—D...O) of length 2.7–2.8 Å. The hydrogen bonds are ordered at both 4.2 and 180 K. The relative volume change on warming from 4.2 to 180 K, ΔV/V, is +4.06%, which is comparable to, but more nearly isotropic (as determined from the relative change in axial lengths,e.g.Δa/a) than, that observed in deuterated methanol monohydrate.

Crystal Structure of Dielectric Ceramics in the La(Mg0.5Ti0.5)O3–BaTiO3 System

2002 ◽  
Vol 17 (5) ◽  
pp. 1112-1117 ◽  
Author(s):  
M. Avdeev ◽  
M. P. Seabra ◽  
V. M. Ferreira
Keyword(s):  
Crystal Structure ◽  
Solid Solution ◽  
Structural Changes ◽  
Rietveld Method ◽  
Cation Ordering ◽  
Microwave Dielectric Ceramics ◽  
Powder Diffraction Data ◽  
X Ray ◽  
Microwave Dielectric ◽  
Dielectric Ceramics

The crystal structure of microwave dielectric ceramics in the (1 − x)La(Mg0.5Ti0.5)O3 (LMT)–xBaTiO3 (BT) (0 ≤ x ≤ 0.9) system has been refined by Rietveld method using x-ray powder diffraction data. LMT and BT were found to form a solid solution in the whole compositional range. The increase of BaTiO3 content results in the following sequence of structure transformations of those solid solutions: P21/n (a−a−c+, B-site ordered) → Pbnm (a−a−c+) → I4/mcm (a0a0c−) → Pm3m (a0a0a0). These structural changes are related to the disappearance of B-site cation ordering (x > 0.1), in-phase tilting (x > 0.3), and antiphase tilting (x > 0.5), respectively.

Crystal Structure of La4Si2O7N2Analyzed by the Rietveld Method Using the Time-of-Flight Neutron Powder Diffraction Data

2003 ◽  
Vol 15 (5) ◽  
pp. 1099-1104 ◽  
Author(s):  
Junichi Takahashi ◽  
Hisanori Yamane ◽  
Naoto Hirosaki ◽  
Yoshinobu Yamamoto ◽  
Takayuki Suehiro ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Rietveld Method ◽  
Time Of Flight ◽  
Neutron Powder Diffraction ◽  
Powder Diffraction Data ◽  
Neutron Powder Diffraction Data

scholarly journals Synthesis and Crystal Structure of Nb0.84N

2011 ◽  
Vol 66 (1) ◽  
pp. 1-6 ◽  
Author(s):  
Nancy Frenzel ◽  
Elisabeth Irran ◽  
Martin Lerch ◽  
Alexandra Buchsteiner
Keyword(s):  
Crystal Structure ◽  
Rietveld Method ◽  
Structure Refinement ◽  
Close Packing ◽  
Powder Diffraction Data ◽  
Synthesis And Crystal Structure ◽  
X Ray ◽  
Layer Sequence ◽  
Neutron Powder Diffraction Data ◽  
Metal Layers

A new compound of the composition Nb0.84N was prepared by ammonolysis of NbO2 at 1100 °C. The crystal structure refinement was performed by the Rietveld method using X-ray and neutron powder diffraction data. Nb0.84N crystallizes in the trigonal space group R3m (no. 166) with the lattice parameters a = 298.5(2) and c = 2384.3(4) pm. The niobium atoms form a close packing with a layer sequence which can be described by the Jagodzinski symbol hhc. The nitrogen atoms fill all octahedral voids. Along [001] a sequence of two layers of trigonal NbN6 prisms and one layer of NbN6 octahedra is formed. The nitrogen positions are fully occupied, the niobium positions only partially. Nb0.84N is part of a family of crystal structures between the anti-NiAs and the NaCl type consisting of close-packed metal layers with varying stacking sequences

Crystal Structure of La4Si2O7N2 Analyzed by the Rietveld Method Using the Time-of-Flight Neutron Powder Diffraction Data.

ChemInform ◽  
2003 ◽  
Vol 34 (22) ◽  
Author(s):  
Junichi Takahashi ◽  
Hisanori Yamane ◽  
Naoto Hirosaki ◽  
Yoshinobu Yamamoto ◽  
Takayuki Suehiro ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Rietveld Method ◽  
Time Of Flight ◽  
Neutron Powder Diffraction ◽  
Powder Diffraction Data ◽  
Neutron Powder Diffraction Data

A grid search procedure of positioning a known molecule in an unknown crystal structure with the use of powder diffraction data

1998 ◽  
Vol 213 (1) ◽  
pp. 1-3 ◽  
Author(s):  
V. V. Chernyshev ◽  
H. Schenk
Keyword(s):  
Crystal Structure ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Neutron Powder Diffraction ◽  
Molecular Structures ◽  
Search Procedure ◽  
Grid Search ◽  
Powder Diffraction Data ◽  
X Ray ◽  
Neutron Powder Diffraction Data

AbstractAn efficient grid search procedure successfully applied to the solution of three unknown molecular structures from X-ray and neutron powder diffraction data is presented.

Sign in / Sign up

Export Citation Format

Share Document