Orientational disorder in cubic CsNO2 by neutron powder diffraction
Abstract
Neutron powder diffraction data of cubic CsNO2 at room temperature (space group Pm3m, a = 4.389 Å) are analyzed with several models for the orientationally disordered NO2 group. The density distribution of O and N atoms are expanded on spherical shells with cubic harmonics. The density of the O atoms is concentrated close to the <100> axes. The shell radii refine to 0.40(2) and 1.19(2) Å for N and O, respectively. Split-atom and Frenkel models constructed on this basis are consistent with the experimental data. There are two Frenkel models (superposition of rigid NO2 groups) which can coexist in the crystal: in the first model the O – O direction of a molecule is parallel to <100> and in the second parallel to <110>. The configurational entropy and the two distinct orientations are consistent with published thermodynamic and Raman data.
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- The crystal structure of β-Mg2PO4OH, a synthetic hydroxyl analogue of wagnerite
- Structural change of orthorhombic-I tridymite with temperature: A study based on second-order thermal-vibrational parameters
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