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The composite structure of Cu2.33-xV4O11

Rozier, Patrick and Lidin, Sven LU (2003) In Journal of Solid State Chemistry 172(2). p.319-326
Abstract

The copper vanadium oxide bronze Cu2.33-xV4O 11 exhibits a three part composite structure refined on the basis of XRD low-temperature studies. It crystallizes in the triclinic system with the non-centric superspace group X1 and cell parameters a=15.280(3)Å; b 1=3.616(1)Å; c=14.674(3)Å; α=90.0°; β=101.95(3)°; γ=90.0° with a modulation q-vector equal to (0,0.11,0). The three different parts of this composite structure differ by their b-unit cell repeat defined as b1 ; b2=2.964(1) Å (b2*=b1*+2q) and b3=3. 257(1)Å (b3*=b1*+1q). These parts are respectively associated to the V4O11 substructure and to... (More)

The copper vanadium oxide bronze Cu2.33-xV4O 11 exhibits a three part composite structure refined on the basis of XRD low-temperature studies. It crystallizes in the triclinic system with the non-centric superspace group X1 and cell parameters a=15.280(3)Å; b 1=3.616(1)Å; c=14.674(3)Å; α=90.0°; β=101.95(3)°; γ=90.0° with a modulation q-vector equal to (0,0.11,0). The three different parts of this composite structure differ by their b-unit cell repeat defined as b1 ; b2=2.964(1) Å (b2*=b1*+2q) and b3=3. 257(1)Å (b3*=b1*+1q). These parts are respectively associated to the V4O11 substructure and to each of the two different copper sites. Such refinement allows us to describe the structure using only one and fully occupied crystallographic site for each of the Cu ions. The maximum composition (x=0) is then achieved. Bond valence sum calculations on the basis of such composite structure is in agreement with electronic structure calculation made using the average one and allows us to attribute the proper valence state to each Cu ions. Then, the calculated ratio appears, contrary to the average structure, in prefect agreement with the one deduced from XPS experiment.

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author
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publishing date
type
Contribution to journal
publication status
published
keywords
Composite structure, Copper vanadium oxide, Superstructure
in
Journal of Solid State Chemistry
volume
172
issue
2
pages
8 pages
publisher
Elsevier
external identifiers
  • scopus:0242538144
ISSN
0022-4596
DOI
10.1016/S0022-4596(02)00066-X
language
English
LU publication?
no
id
efeb3dcc-0f7f-4153-8733-aa8f42eb0482
date added to LUP
2019-04-08 15:30:01
date last changed
2020-01-13 01:38:06
@article{efeb3dcc-0f7f-4153-8733-aa8f42eb0482,
  abstract     = {<p>The copper vanadium oxide bronze Cu<sub>2.33-x</sub>V<sub>4</sub>O <sub>11</sub> exhibits a three part composite structure refined on the basis of XRD low-temperature studies. It crystallizes in the triclinic system with the non-centric superspace group X1 and cell parameters a=15.280(3)Å; b <sub>1</sub>=3.616(1)Å; c=14.674(3)Å; α=90.0°; β=101.95(3)°; γ=90.0° with a modulation q-vector equal to (0,0.11,0). The three different parts of this composite structure differ by their b-unit cell repeat defined as b<sub>1</sub> ; b<sub>2</sub>=2.964(1) Å (b<sub>2</sub>*=b<sub>1</sub>*+2q) and b<sub>3</sub>=3. 257(1)Å (b<sub>3</sub>*=b<sub>1</sub>*+1q). These parts are respectively associated to the V<sub>4</sub>O<sub>11</sub> substructure and to each of the two different copper sites. Such refinement allows us to describe the structure using only one and fully occupied crystallographic site for each of the Cu ions. The maximum composition (x=0) is then achieved. Bond valence sum calculations on the basis of such composite structure is in agreement with electronic structure calculation made using the average one and allows us to attribute the proper valence state to each Cu ions. Then, the calculated ratio appears, contrary to the average structure, in prefect agreement with the one deduced from XPS experiment.</p>},
  author       = {Rozier, Patrick and Lidin, Sven},
  issn         = {0022-4596},
  language     = {eng},
  month        = {01},
  number       = {2},
  pages        = {319--326},
  publisher    = {Elsevier},
  series       = {Journal of Solid State Chemistry},
  title        = {The composite structure of Cu<sub>2.33-x</sub>V<sub>4</sub>O<sub>11</sub>},
  url          = {http://dx.doi.org/10.1016/S0022-4596(02)00066-X},
  doi          = {10.1016/S0022-4596(02)00066-X},
  volume       = {172},
  year         = {2003},
}