Abstract
The crystal structure of LiCaCrF6, a fully Cr-substituted lithium metal hexafluoride representative of laser materials with the generic formula LiMeIIMeIII1-xCrxF6 (MeII = Ca, Sr; MeIII = Al) was determined by X-ray single crystal diffraction and neutron powder profile refinement. LiCaCrF6 was confirmed as a LiCaAlF6 (Colquiirite)-type (space group P3̄1c (No. 163), Z = 2, a = 5.1054(08) Å, c = 9.7786(10) Å, Li in 2c, Ca in 2b, Cr in 2d, and F in 12i with x, y, z of 0.3652(3), 0.0183(4), 0.1402(1)). Deviation from centrosymmetry (P31c; No. 159) and full occupation were examined and appear to be insignificant. We selected LiCaCrF6 as a model compound for the determination of EXAFS phase shifts to provide Cr site specific information in 3% Cr-doped LiCaAlF6 laser crystals where Cr occupies a slightly distorted CrF6 octahedron with a Cr-F distance (1.89(8) Å) practically identical to Cr-F in LiCaCrF6 (1.901 Å) and CrF3 (1.899 Å). The pseudobinary laser material LiSrAl1-xCrxF6 forms a true solid solution over the complete composition range 0 ≤ x ≤ 1.
Published Version
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