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High‐Pressure Behavior of Lead Cyanamide PbNCN
Author(s) -
Möller Andreas,
Konze Philipp M.,
Dronskowski Richard
Publication year - 2018
Publication title -
zeitschrift für anorganische und allgemeine chemie
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.354
H-Index - 66
eISSN - 1521-3749
pISSN - 0044-2313
DOI - 10.1002/zaac.201800381
Subject(s) - cyanamide , bulk modulus , diffraction , diamond anvil cell , compression (physics) , flattening , high pressure , equation of state , powder diffraction , chemistry , materials science , moduli , thermodynamics , crystallography , composite material , organic chemistry , optics , physics , quantum mechanics
The high‐pressure behavior of lead cyanamide, PbNCN, was studied using the diamond anvil cell technique and in situ X‐ray powder diffraction at room temperature. By employing a third‐order Birch–Murnaghan equation of state, a zero‐pressure bulk modulus of K 0 = 19(2) GPa was determined, characterizing PbNCN as a very soft material. Additionally, the first linear compression moduli for the inorganic cyanamide were determined to be K a 0 = 145(7) GPa, K b 0 = 37.7(7) GPa, and K c 0 = 15.5(2) GPa. DFT total‐energy calculations targeting on the Pb 2+ coordination indicate a transition from a typical compression behavior of a two‐dimensional layered structure to a more complex one, which was furthermore analyzed by chemical‐bonding analysis. Instead of a changing shape of the soft cyanamide unit, we observe an unexpected flattening of the corrugated double layers.