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I've recently started with VESTA and am having some trouble building the β-Tellurene structure (monoclinic, space group nº 12). I know that the lattice vectors are:

$$\vec {a} = a\hat x \\ \vec {b} = b\hat y \\ \vec c =c\cos{\beta}\hat x+ c\sin{\beta}\hat z$$

Where, $a= 7.51 \mathring{A},\, b= 4.15\mathring{A},\, c\approx 10 \mathring{A}\quad \text{and} \quad \alpha =\gamma =90^\circ,\, \beta=141^\circ $

I tried to place the atoms at the midpoints of the vectors to change the unit cell, but without success. The closest I got was in the "armchair" part of the structure. The "zigzag" on the side I couldn't reproduce without breaking the symmetry:

enter image description here

I'm trying to get as close to the structure below:

enter image description here

Bozhao Wu et al 2017 Mater. Res. Express 4 095902

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1 Answer 1

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Creating a structure is not a trial-and-error process. Here are some tips you can use.

From the Supplementary Data of the article you used, in section 2, Table S1, the authors gave the data for the cell parameters (vectors $a$, $b$, and $c$), as well as the Wyckoff positions (in fractional coordinates) for the three Te atoms in the unit cell:

$a=(5.428, 0.000, 0.000)$
$b=(0.000, 4.126, 0.000)$
$c=(0.540 0.000 16.526)$

Wyckoff positions:

$Te1=(0.662, 0.000, 0.436)$
$Te2=(0.338, 0.000, 0.564)$
$Te3=(0.000, 0.500, 0.500)$

With the information above, you can manually create a CIF file and then, load it in VESTA for visualization. (Note: A CIF file is a text file with all the information needed to visualize a crystal. Following its format, you can create it using any plain text editor like Notepad, Nano, VIM, etc.).

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    $\begingroup$ Thanks! Due to lack of attention I didn't see the link with the extra information. $\endgroup$ Commented Nov 7, 2023 at 18:01

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