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Crystal structure of RbBaVO4 and high-pressure modification of KCaVO4

Published online by Cambridge University Press:  14 November 2013

N.V. Tarakina ,
A.P. Tyutyunnik ,
T.V. Dyachkova ,
L.L. Surat ,
B.V. Slobodin  and
V.G. Zubkov
N.V. Tarakina*
Affiliation:
Experimentelle Physik III, Physikalisches Institut and Wilhelm Conrad Röntgen - Research Centre for Complex Material Systems, Universität Würzburg, Am Hubland, D-97074 Würzburg, Germany Institute of Solid State Chemistry, Ural Branch of the Russian Academy of Sciences, 91 Pervomayskaya str., Ekaterinburg GSP-145, 620990 Russia
A.P. Tyutyunnik
Affiliation:
Institute of Solid State Chemistry, Ural Branch of the Russian Academy of Sciences, 91 Pervomayskaya str., Ekaterinburg GSP-145, 620990 Russia
T.V. Dyachkova
Affiliation:
Institute of Solid State Chemistry, Ural Branch of the Russian Academy of Sciences, 91 Pervomayskaya str., Ekaterinburg GSP-145, 620990 Russia
L.L. Surat
Affiliation:
Institute of Solid State Chemistry, Ural Branch of the Russian Academy of Sciences, 91 Pervomayskaya str., Ekaterinburg GSP-145, 620990 Russia
B.V. Slobodin
Affiliation:
Institute of Solid State Chemistry, Ural Branch of the Russian Academy of Sciences, 91 Pervomayskaya str., Ekaterinburg GSP-145, 620990 Russia
V.G. Zubkov
Affiliation:
Institute of Solid State Chemistry, Ural Branch of the Russian Academy of Sciences, 91 Pervomayskaya str., Ekaterinburg GSP-145, 620990 Russia
*
E-mail: [email protected]
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Abstract

The crystal structures of KCaVO4 and RbBaVO4, synthesized at high-pressure/high-temperature and by a conventional solid-state reaction, respectively, were determined using X-ray powder diffraction data. These compounds were found to have the β-K2SO4 structure type (space group Pnma, Z = 4) with parameters a = 7.2628(5) Å, b = 5.7258(4) Å, c = 9.6854(7) Å (KCaVO4), and a = 7.8887(1) Å, b = 5.9589(1) Å, c = 10.3958(2) Å (RbBaVO4). The unit cell volume of KCaVO4, 402.77(5) Å3, is significantly lower than for the low-temperature modification reported previously, 436.2 Å3. The difference can be explained by a pressure-induced phase transition to a more dense state resulting from the rotation of tetrahedra and the exchange of oxygen atoms from the first and second coordination spheres for potassium and calcium atoms.

Keywords

orthovanadatesX-ray powder diffractioncrystal structure
Type
Technical Articles
Information
Powder Diffraction , Volume 28 , Supplement S2 , September 2013 , pp. S65 - S74
Copyright
Copyright © International Centre for Diffraction Data 2013 

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