Cu-TCNQ structure with atomic position cordinates


#1

I can’t predict the atomic positions of Cu_TCNQ (CuN4H12H4), Pn symmetry. with a = 3.8878, b=11.266, c11.266, alpha=90, beta= 90.00(3), gamma = 90.
Please help.


#2

Hi Sudeshna2000,

Can you elaborate more on your issue, e. g. what tool on MP you’re trying to use, how you’re trying to use it, and what errors you’re getting?