Structure of the Homoleptic Thorium(IV) Aqua Ion [Th(H₂O)₁₀]Br₄

A New 5,5′‐Bitetrazole Thorium(IV) Compound: Synthesis, Crystal Structure and Quantum Chemical Investigation

“…To clarify the nature of the 14 ] 6+ system optimises, both with and without C i constraints, to a cluster structure (Figure 3) that is found to agree reasonably with experimental structure data ( …”

“…[15] It is nevertheless justified to presume hydrogen bridges, as found in the corresponding Ln III compounds. 14 ] 6+ cation and hydrogen bridges to the anions in the second coordination sphere; ellipsoids presented at 50 % probability.…”

Stereochemistry of Compounds with Coordination Number Ten

“…This numerical value also gives an indication of how distorted the structure is from the reference shape. Let us take as an example the structures of two ten-coordinate aqua com- [19,20] ( Figure 3), and compare them with two ideal polyhedra, the bicapped square antiprism (BCSAPR) and the capped triangular cupola (CTC), for which more details will be given below. The former ion has a shape measure relative to the bicapped square antiprism SA C H T U N G T R E N N U N G (BCSAPR) = 0.04, whereas the shape measures relative to the other ideal polyhedra considered are all greater than 2.20.…”

“…The only examples that we have been able to identify correspond to two aqua complexes, which present different coordination polyhedra (Figure 3). The cation in [Th- 10 ]Br 4 [19] has the shape of a bicapped square antiprism (BCSAPR), whereas the analogous cation [20] …”

“…Thus, we can determine how close a given structure is from an interconversion pathway if we know its shape measures relative to the two reference polyhedra. This is done by calculating the path deviation function presented in Equation (2), which determines 4 + complex [19] (left) and triangular cupola (CTC) geometry of the [PrA C H T U N G T R E N N U N G (H 2 O) 10 ] 3 + cation [20] (right).…”