Hello Everyone,
I am trying to build a 2D Cs₂PbI₂Br₂ inorganic layered Ruddlesden−Popper Mixed Halide Perovskite using the crystal builder because it is not available in the database. I am using the right Wyckoff Position for each element, but I keep getting Cs₄Pb₂I₄Br₄. What am I getting wrong?
I tried replicating another structure K₂NiF₄ using all the available parameters online, instead I am getting K₄Ni₂F₈.
a =b= 4.00 Å c= 13.00 Å
α =β = γ = 90.00 º
Wyckoff Element x y z
2a Ni 0 0 0
4c F 1/2 0 0
4e K 0 0 0.354925
4e F 0 0 0.153956
The bulk structure of Cs₂PbI₂Br₂ follows the K₂NiF₄-type and belongs to the tetragonal space group of I4/mmm
(no. 139) with the lattice parameters of a=b=5.6385Å, c=18.879Å inwhich the lead atomis located in the core of
octahedron, and the corners are occupied by I and Br atoms where the out-of-planeterminal site is occupied by I atoms and the in-plane bridging site by Br atoms.
Please can anyone assist?, Thank you
