Covalent radii revisited.

  title={Covalent radii revisited.},
  author={Beatriz Cordero and Verónica Gómez and Ana E. Platero‐Prats and Marc Reves and Jorge Echeverr{\'i}a and Eduard Cremades and Flavia Barrag{\'a}n and Santiago Alvarez},
  journal={Dalton transactions},
A new set of covalent atomic radii has been deduced from crystallographic data for most of the elements with atomic numbers up to 96. The proposed radii show a well behaved periodic dependence that allows us to interpolate a few radii for elements for which structural data is lacking, notably the noble gases. The proposed set of radii therefore fills most of the gaps and solves some inconsistencies in currently used covalent radii. The transition metal and lanthanide contractions as well as the… 
Atomic and Ionic Radii of Elements 1-96.
The atomic radii as defined in this way correlate well with van der Waals radii derived from crystal structures, and are derived using relativistic all-electron density functional theory calculations, close to the basis set limit.
The covalent radii derived from the first-principle data
We present a collection of covalent radii for the elements H, B, C, N, O, F, Si, P, S, Cl, Ge, As, Se, Br, derived from the recently introduced systematic non-empirical dataset of the covalent bond
Additive covalent radii for single-, double-, and triple-bonded molecules and tetrahedrally bonded crystals: a summary.
  • P. Pyykkö
  • Chemistry
    The journal of physical chemistry. A
  • 2015
The recent fits of additive covalent radii R(AB) = r(A) + r(B) for the title systems are reviewed and compared with alternative systems of radii by other authors or with further experimental data.
Consistent approaches to van der Waals radii for the metallic elements
Abstract Due to the paucity of data on non-bonding interactions for metal atoms, no complete tabulation is available for crystallographic van der Waals radii for metallic elements. In this work
Consistent van der Waals radii for the whole main group.
The method chosen is a set of two-parameter correlations of Bondi's radii with repulsive-wall distances calculated by relativistic coupled-cluster electronic structure calculations, which results in new atomic radii for 16 main-group elements in the periodic table.
A comparative study of crystallographic van der Waals radii
Abstract Important data sets of crystallographic van der Waals radii covering major portions of the Periodic Table are reviewed, including those originally published in Pauling’s pioneering work in
Non-bonded Radii of the Atoms Under Compression.
The presented radii are predictive of drastically different chemistry under high pressure and permit an extension of chemical thinking to different thermodynamic regimes and can aid in assignment of bonded and non-bonded contacts, for distinguishing molecular entities, and for estimating available space inside compressed materials.
Valence-Length Correlations for Chemical Bonds from Atomic Orbital Exponents
  • F. Hardcastle
  • Chemistry, Physics
    Journal of the Arkansas Academy of Science
  • 2013
Pauling’s empirical bond valence-length correlation has proven valuable because it offers a quick and convenient way of checking and evaluating molecular structures and determining oxidation states
van der Waals radii of noble gases.
The set of radii proposed is shown to provide van der Waals distances for a wide variety of noble gas···element atom pairs that represent properly the distribution of distances both in the gas phase and in the solid state.
Atomic/Ionic Radius as Mathematical Limit of System Energy Evolution.
This work proposes a definition of atomic and ionic radii rooted in chemical principles and conceptual density functional theories, which has a clear physical interpretation and supports understanding of size-related phenomena and trends.


Atomic Radii in Crystals
A set of empirical atomic radii has been set up, such that the sum of the radii of two atoms forming a bond in a crystal or molecule gives an approximate value of the internuclear distance. These
Theoretical Calculation of Absolute Radii of Atoms and Ions. Part 2. The Ionic Radii
The theoretical method of determination of absolute atomic size, discussed in Int. J. Mol. Sci. 2002, 3, 87-113, is exploited to calculate absolute radii of the ions whose experimental radii are
Atomic Radii and Interatomic Distances in Metals
The problem of the nature of the interatomic farces in the elementary metals and in intermetallic compounds and other alloys continues to be puzzling, despite the clarification of some questions
Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides
The effective ionic radii of Shannon & Prewitt [Acta Cryst. (1969), B25, 925-945] are revised to include more unusual oxidation states and coordinations. Revisions are based on new structural data,
Through-ring bonding in edge sharing dimers of octahedral complexes.
With the simplified electron counting scheme deduced, complexes with six or four electrons available for bonding of the M2X2 framework are predicted to have two possible minimum energy structures, with either a short M-M or X-X distance, whereas compounds with eight framework electrons are expected to present no short through-ring distance.
Gold Is Smaller than Silver. Crystal Structures of (Bis(trimesitylphosphine)gold(I)) and (Bis(trimesitylphosphine)silver(I)) Tetrafluoroborate
Although it may have gone largely unnoticed, there is considerable confusion in handbooks of physical data as well as in chemistry textbooks and periodic tables concerning the relative sizes of
Structural parameters and unit cell dimensions for the tetragonal actinide tetrachlorides(Th, Pa, U, and Np) and tetrabromides (Th and Pa)
Comparison of crystal structure parameters obtained for ThCl4 from quantitative X-ray powder data with those available from single-crystal studies has shown that it is possible to obtain reliable
Crystal structure of protactinium tetrabromide
The crystal structure parameters for PaBr4(isostructural with ThCl4) have been determined from quantitative X-ray powder data and refined to R 0·123. The Pa–Br bond distances are 2·77 and 3·07 A; a
The Cambridge Structural Database: a quarter of a million crystal structures and rising.
  • F. Allen
  • Materials Science
    Acta crystallographica. Section B, Structural science
  • 2002
The Cambridge Structural Database now contains data for more than a quarter of a million small-molecule crystal structures, and projections concerning future accession rates indicate that the CSD will contain at least 500,000 crystal structures by the year 2010.
Retrieval of Crystallographically-Derived Molecular Geometry Information
Validation experiments indicate that, with rare exceptions, search results afford precise and unbiased estimates of molecular geometrical preferences.