This is YBaCu2O4. Specifically need help with Part e and f. Above is the VESTA f

Question

This is YBaCu2O4. Specifically need help with Part e and f. Above is the VESTA file, where the blue dots are Cu atoms, red dots are O atoms, green is Ba atom, and gray is Y atom. The structure is orthorhombic.

1. The crystal structure of a complex coper oxide material is described below: Space group Prnmm (No. 47) a = 3.823A; b = 3.887A; c-11·680A. Y 1h 0.5 0.5 0.5 Ba 2t 0.5 0.5 0.18381 Cu2 2q 0 00.35489 O1 e 0 0.5 0 02 2s 0.5 0. 0.37855 03 2r 0 0.5 0.37807 04 2q0 0 0.15896 (a) What is the chemical formula? (b) Describe the centering operation and nature of the symmetry associated with the space group. ) Sketch the structure in approximate sections along (d) Depict the structure with VESTA, showing coordination around Cul and Cu2 (e) What are the different coordinations around the cations? (f) Calculate the bond valence sums of Cul and Cu2. Use these to assign charges on all the atoms. BV parameters: use Ro = 1.679 A and B = 0.37 for Cu-O,

Explanation / Answer

The formula mentioned by you is wrong.

1(a) To know the formula, we will look into the multiplicity (2nd column) of the wyckoff site. So the formula is YBa2Cu3O7.

(b) The crystal system has primitive centering.

(e) Y has square prism (cube) coordinationn environment (CN=8)

Ba has cubooctahedron coordination environment with CN =12,

Cu has octahedron and square pyramidal coordination environment (CN = 5 and 6 respectively)

(f) Obseved bond distance around Cu1 and Cu2 required for the calculation.

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