

A new monoclinic polymorph of Ba(AsO3OH) was synthesized under hydrothermal conditions. It represents a previously unknown structure type. Its crystal structure was determined from a racemic twin using single-crystal X-ray diffraction data collected at 120 and 293 K [space group P21, a=7.2149(14)/7.2370(2), b=7.7028(15)/7.7133(2), c=21.7385(43)/21.8079(5)Å, β=95.95(3)/96.073(1)°, V=1201.6(4)/1210.51(5) Å, Z=12]. The crystal structure of P21-Ba(AsO3OH) has a layered character and is built up of four types of regularly alternating layers parallel to (0 0 1). Every AsO3OH tetrahedron is chelating to two Ba atoms and bridged by another two Ba atoms. Each OH group acts as hydrogen bond donor toward the oxygen atoms positioned in the same or adjacent layers. Although the H atoms could not be located, no ambiguities are present in the hydrogen-bonding scheme. Single-crystal vibrational spectroscopy (FTIR and Raman) was used to describe the vibrational behavior of the hydrogen bond system; particularly the spectroscopic manifestation of the very short and short hydrogen bonds (2.462(7)2.575(7) Å). In order to complement spectroscopic data on protonated orthoarsenates, infrared spectra of triclinic F1̄-Sr(AsO 3OH) and the orthorhombic variety of Pbca-Ba(AsO3OH) were recorded and discussed. Furthermore, structural features of other alkaline earth hydrogen arsenates are discussed. © 2010 ElsevierInc. All rights reserved.
| Engineering uncontrolled terms | Adjacent layersAlkaline earthAlkaline earth hydrogen arsenatesAlternating layersBa(AsO3OH)FTIRHydrogen bond donorsHydrogen bond systemsHydrogen bondingsHydrothermal conditionsInfrared spectrumK spaceMonoclinic polymorphsOH groupOxygen atomProtonatedSingle crystal structure analysisSingle crystal x-ray diffractionSpectroscopic dataStructural featureStructure typeVibrational behavior |
|---|---|
| Engineering controlled terms: | AtomsBariumHydrogenHydrogen bondsHydrothermal synthesisInfrared spectroscopyOxygenPolymorphismRaman scatteringRaman spectroscopySingle crystalsSpectrum analysisX ray diffraction |
| Engineering main heading: | Crystal structure |
| Funding sponsor | Funding number | Acronym |
|---|---|---|
| Austrian Science Fund | T300-N19 | FWF |
| Ministarstvo Prosvete, Nauke i Tehnološkog Razvoja | 142030 | MPNTR |
Financial support of the Austrian Science Foundation (FWF) (Grant T300-N19 ) and the Ministry for Science and Technological Development of the Republic of Serbia (Project no. 142030 ) are gratefully acknowledged. The authors are thankful to Prof. Dr. Eugen Libowitzky for helping with the FTIR and Raman analysis. We appreciate the useful comments of the anonymous reviewers, which helped to improve the text of the manuscript.
Dordević, T.; Institut Fr Mineralogie und Kristallographie, Geozentrum, Universitt Wien, Althanstrasse 14, Austria;
© Copyright 2010 Elsevier B.V., All rights reserved.