Abstract
Presented herein is the crystal-structure redetermination of Li4ZrF8 from single-crystal X-ray data. Alkali zirconium fluorides are important in nuclear-relevant technologies, and zirconium is commonly employed as an analogue for tetra-valent f-block elements. The previous structure report of this species is based on powder X-ray data [Dugat et al. (1995 ▸). J. Solid State Chem. 120, 187-196] but there has never been a refined structure model from single-crystal data. The octa-fluorido-zirconate moieties are held together by electrostatic attraction to lithium ions without sharing of fluoride sites between zirconium(IV) ions.
Highlights
Parameters that agreed with the published unit cell of Li4ZrF8
Every zirconium-fluoride bond length reported in the literature is more than one standard uncertainty apart from the zirconium–fluoride distances determined in the structure reported here
Among the twelve lithium–fluoride bonds, the average bond lengths for each lithium site are statistically identical to those noted in the previous model, but distinct at the standard uncertainty in the data reported here
Summary
Crystal data Chemical formula Mr Crystal system, space group Temperature (K) a, b, c (A ) V (A 3) Z Radiation type (mmÀ1) Crystal size (mm). Li4ZrF8 270.98 Orthorhombic, Pnma 296 9.5959 (3), 9.6218 (3), 5.6735 (2) 523.83 (3) 4 Mo K 2.21 0.08 Â 0.08 Â 0.08
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