Inorganic Fluorides and Related Compounds
Research Guide

Inorganic fluorides and related compounds are solids, melts, or complexes where fluorine is present as fluoride (F−) coordinated to inorganic cations, and their behavior is commonly interpreted using crystal-chemical size and coordination rules. Shannon and Prewitt’s "Effective ionic radii in oxides and fluorides" (1969) provides widely used ionic radii that support structure assignment and comparison across fluoride and oxide families.

Single-crystal structure solution commonly uses automated space-group testing and dual-space algorithms to solve the phase problem and propose an initial model. Sheldrick’s "SHELXT– Integrated space-group and crystal-structure determination" (2014) describes an integrated approach that tests all space groups in a specified Laue group and accounts for missing data during solution.

Dispersion-corrected DFT is often used as an add-on to Kohn–Sham DFT to improve accuracy across diverse elements and bonding environments. Grimme et al.’s "A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu" (2010) provides element-pair-specific coefficients and cutoff radii, and Grimme et al.’s "Effect of the damping function in dispersion corrected density functional theory" (2011) benchmarks how damping-function choices affect results across multiple functionals.

Minimum-energy paths and saddle points are commonly located using nudged elastic band variants that converge rigorously on the highest-energy transition state along a pathway. Henkelman et al.’s "A climbing image nudged elastic band method for finding saddle points and minimum energy paths" (2000) describes the climbing-image modification that targets the saddle point more reliably than standard NEB.

General ab initio and DFT calculations are frequently performed with established program systems such as Schmidt et al.’s "General atomic and molecular electronic structure system" (1993) and Ahlrichs et al.’s "Electronic structure calculations on workstation computers: The program system turbomole" (1989). For anions and fluoride-containing molecules, basis-set choices are often informed by Francl et al.’s "Self-consistent molecular orbital methods. XXIII. A polarization-type basis set for second-row elements" (1982) and Clark et al.’s "Efficient diffuse function‐augmented basis sets for anion calculations. III. The 3‐21+G basis set for first‐row elements, Li–F" (1983).

Coordination numbers and bond-length trends in fluorides are often rationalized using effective ionic radii tabulations that distinguish oxidation state and coordination environment. Shannon and Prewitt’s "Effective ionic radii in oxides and fluorides" (1969) is a standard source used to compare expected M–F distances and plausible polyhedra across different structure types.