Darstellung und Kristallstruktur der Propinide M^IC₃H₃ und Na[M^I(C₃H₃)₂M^I = Cu, Ag)

Crystal Structures of Homoleptic Propynyloargentates AI[Ag(C3H3)2] with AI = Ag, Li, Na Solved and Refined from X‐ray Powder Diffraction Data

“…This is the expected coordination for d 10 Ag + and in www.zaac.wiley-vch.de 3129 sharp contrast to the bent coordination found earlier. [10,11] As all compounds are isostructural in the following only the crystal structure of 1 will be discussed in detail. were found, determined from neutron powder diffraction data.…”

“…Within space group Amm2 a structural model with reasonable Ag-C distances, but unusual bent [Ag(CCCH 3 ) 2 ] -units was found, which has been presented briefly. [10,11] Bond-analytical COHP calculations on this A centered structure, however, yielded distinctly antibonding Ag-C interactions at the Fermi level (see Figure S11, Supporting Information), thereby clearly indicating that the structural motif is inherently unstable. In such a scenario, one may expect the material to locally or globally distort in terms of its structure to eventually annihilate these destabilizing antibonding states at ε F .…”

“…Using high resolution synchrotron powder diffraction, no deviation from the orthorhombic symmetry was detected (Figure S1, Supporting Information). Within space group Amm 2 a structural model with reasonable Ag–C distances, but unusual bent [Ag(CCCH 3 ) 2 ] – units was found, which has been presented briefly 10,11. Bond‐analytical COHP calculations on this A centered structure, however, yielded distinctly antibonding Ag–C interactions at the Fermi level (see Figure S11, Supporting Information), thereby clearly indicating that the structural motif is inherently unstable.…”

“…In a straight‐forward approach the obtained X‐ray powder diffraction (XRPD) data were indexed in an orthorhombic unit cell ( a ≈ 339 pm, b ≈ 1765 pm, c ≈ 540 pm for 1 ). In space group Amm 2 a structural model with unusual bent [Ag(C 3 H 3 ) 2 ] – units was obtained, which was presented on a conference10 and in a review 11. Subsequent theoretical calculations, however, clearly indicated that this bent structural motif cannot be stable 12.…”

Ternary Alkali Metal Transition Metal Acetylides

“…It shows one-dimensional chains with short Cu-Cu distances [46]. The large variety of structural arrangements of compounds with the C 3 H 3 -anion is also exemplified by the crystal structure of Rb[Ag(C 3 H 3 ) 2 ], which is shown in Figure 19.…”