New ion radii for oxides and oxysalts, fluorides, chlorides and nitrides.

Ion radii are derived here from the characteristic (grand mean) bond lengths for (i) 135 ions bonded to oxygen in 459 configurations (on the basis of coordination number) using 177 143 bond lengths extracted from 30 805 ordered coordination polyhedra from 9210 crystal structures; and (ii) 76 ions bonded to nitrogen in 137 configurations using 4048 bond lengths extracted from 875 ordered coordination polyhedra from 434 crystal structures. There are two broad categories of use for ion radii: (1) those methods which use the relative sizes of cation and anion radii to predict local atomic arrangements; (2) those methods which compare the radii of different cations (or the radii of different anions) to predict local atomic arrangements. There is much uncertainty with regard to the relative sizes of cations and anions, giving rise to the common failure of type (1) methods, e.

GraphT-T (V1.0Beta), a program for embedding and visualizing periodic graphs in 3D Euclidean space.

Following the work of Day & Hawthorne [Acta Cryst. (2022), A78, 212-233] and Day et al. [Acta Cryst.

Bond topology of chain, ribbon and tube silicates. Part II. Geometrical analysis of infinite 1D arrangements of (TO) tetrahedra.

In Part I of this series, all topologically possible 1-periodic infinite graphs (chain graphs) representing chains of tetrahedra with up to 6-8 vertices (tetrahedra) per repeat unit were generated. This paper examines possible restraints on embedding these chain graphs into Euclidean space such that they are compatible with the metrics of chains of tetrahedra in observed crystal structures. Chain-silicate minerals with T = Si (plus P, V, As, Al, Fe, B, Be, Zn and Mg) have a grand nearest-neighbour ⟨T-T⟩ distance of 3.

Bond topology of chain, ribbon and tube silicates. Part I. Graph-theory generation of infinite one-dimensional arrangements of (TO) tetrahedra.

Chain, ribbon and tube silicates are based on one-dimensional polymerizations of (TO) tetrahedra, where T = Si plus P, V, As, Al, Fe and B. Such polymerizations may be represented by infinite graphs (designated chain graphs) in which vertices represent tetrahedra and edges represent linkages between tetrahedra. The valence-sum rule of bond-valence theory limits the maximum degree of any vertex to 4 and the number of edges linking two vertices to 1 (corner-sharing tetrahedra).

High-temperature Fe oxidation coupled with redistribution of framework cations in lobanovite, KNa(FeMgNa)Ti(SiO)O(OH) - the first titanosilicate case.

The high-temperature (HT) behaviour of lobanovite, KNa(FeMgNa)Ti(SiO)O(OH), was studied using in situ powder X-ray diffraction in the temperature range 25-1000°C and ex situ single-crystal X-ray diffraction of 17 crystals quenched from different temperatures. HT iron oxidation associated with dehydroxylation starts at 450°C, similar to other ferrous-hydroxy-rich heterophyllosilicates such as astrophyllite and bafertisite. A prominent feature of lobanovite HT crystal chemistry is the redistribution of Fe and Mg+Mn cations over the M(2), M(3), M(4) sites of the octahedral (O) layer that accompanies iron oxidation and dehydroxylation.

Bond-length distributions for ions bonded to oxygen: results for the transition metals and quantification of the factors underlying bond-length variation in inorganic solids.

Bond-length distributions are examined for 63 transition metal ions bonded to O in 147 configurations, for 7522 coordination polyhedra and 41 488 bond distances, providing baseline statistical knowledge of bond lengths for transition metals bonded to O. bond valences are calculated for 140 crystal structures containing 266 coordination polyhedra for 85 transition metal ion configurations with anomalous bond-length distributions. Two new indices, Δ and Δ, are proposed to quantify bond-length variation arising from bond-topological and crystallographic effects in extended solids.

Extraordinary structural complexity of ilmajokite: a multilevel hierarchical framework structure of natural origin.

The crystal structure of ilmajokite, a rare Na-K-Ba-Ce-titanosilicate from the Khibiny mountains, Kola peninsula, Russia, has been solved using single-crystal X-ray diffraction data. The crystal structure is based on a 3D titanosilicate framework consisting of trigonal prismatic titanosilicate (TPTS) clusters centered by Ce in [9]-coordination. Four adjacent TPTS clusters are linked into four-membered rings within the (010) plane and connected ribbons parallel to 101.

Empirical Lewis acid strengths for 135 cations bonded to oxygen.

New and updated Lewis acid strengths are listed for 135 cations bonded to oxygen for use with published Lewis base strengths. A strong correlation between Lewis acid strength and ionization energy is shown, and correlation with electronegativity is confirmed.

Bond-length distributions for ions bonded to oxygen: alkali and alkaline-earth metals.

Bond-length distributions have been examined for 55 configurations of alkali-metal ions and 29 configurations of alkaline-earth-metal ions bonded to oxygen, for 4859 coordination polyhedra and 38 594 bond distances (alkali metals), and for 3038 coordination polyhedra and 24 487 bond distances (alkaline-earth metals). Bond lengths generally show a positively skewed Gaussian distribution that originates from the variation in Born repulsion and Coulomb attraction as a function of interatomic distance. The skewness and kurtosis of these distributions generally decrease with increasing coordination number of the central cation, a result of decreasing Born repulsion with increasing coordination number.

Comprehensive derivation of bond-valence parameters for ion pairs involving oxygen.

Published two-body bond-valence parameters for cation-oxygen bonds have been evaluated via the root mean-square deviation (RMSD) from the valence-sum rule for 128 cations, using 180,194 filtered bond lengths from 31,489 coordination polyhedra. Values of the RMSD range from 0.033-2.

Hydrous silica coatings: occurrence, speciation of metals, and environmental significance.

Si-enriched coatings form on the surface of silicate minerals under acidic conditions. Although they are often only a few nanometers thick, their large specific surface area may control the interaction between silicate minerals in acidic soils, aquifers, and mine tailings. Micrometer thick, hydrous-silica coatings occur on the surface of a granite outcrop in contact with acidic pond water at the Coppercliff mine-tailings area in the Greater City of Sudbury, Ontario, and are ideal to study the concentration and speciation of metals and metalloids inside Si-enriched coatings.