Can i get the fractional coordinates of Y2SiO5 compound (C2/c space group and 15 space number) using wyckoff positions. This compound include that two Y site, one Si site and 5 O site in the unit cell. All of them have 8f wyckoff positions
Thanks !
To get the fractional coordinates using Wyckoff positions, you can follow these steps:
1. Identify the Wyckoff position of the atom or site you're interested in. Wyckoff positions are designated by a letter (e.g., a, b, c, etc.) and they describe the symmetry of the site within the crystal structure.
2. Locate the Wyckoff position in the International Tables for Crystallography or another reference source. This will provide you with the general form of the coordinates for that position, which will be expressed as fractions or ratios.
3. Plug in the specific lattice parameters (a, b, c, α, β, γ) of the crystal structure you're working with to calculate the fractional coordinates.
For example, let's say the Wyckoff position is 4c. The general form of the coordinates for the 4c position is (x, y, 1/4). To get the actual fractional coordinates, you would need to know the lattice parameters of the crystal structure.
Suppose the lattice parameters are: a = 5 Å, b = 6 Å, c = 7 Å, α = 90°, β = 90°, γ = 90°. Then the fractional coordinates for the 4c position would be:
x = x (fractional)
y = y (fractional)
z = 1/4
Where x and y are the fractional coordinates along the a and b axes, respectively.
The key is to first identify the Wyckoff position, then use the general form of the coordinates for that position along with the specific lattice parameters of the crystal structure to calculate the fractional coordinates.
Many thanks Mehrab Dashtdar for your answer. For your example; In 4c wyckoff positions ; x y 1/4 fractional coordinates ok!.
But how i can use the lattice parameter (a,b, c) for determining x and y value ?
To determine the x and y values from the lattice parameters (a, b, c), you can use the following equations:
The relationship between the lattice parameters (a, b, c) and the x and y values can be expressed as:
```
x = a / (a + b)
y = b / (a + b)
```
Where:
- `a` is the lattice parameter along the x-axis
- `b` is the lattice parameter along the y-axis
- `c` is the lattice parameter along the z-axis
- `x` is the relative position along the x-axis
- `y` is the relative position along the y-axis
To use these equations, you need to know the values of the lattice parameters (a, b, c). Once you have these values, you can plug them into the equations to calculate the corresponding x and y values.
For example, if you have the following lattice parameters:
- `a = 3.5 Å`
- `b = 4.2 Å`
- `c = 5.0 Å`
You can calculate the x and y values as:
```
x = a / (a + b) = 3.5 / (3.5 + 4.2) = 0.455
y = b / (a + b) = 4.2 / (3.5 + 4.2) = 0.545
```
So, the x value would be 0.455, and the y value would be 0.545.
Remember that these equations only work for determining the relative positions along the x and y axes. To obtain the actual coordinates, you would need to scale the values based on the specific system or context you are working with.
Mehrab Dashtdar Many thanks for your explanation! I understanda very well many thanks again!
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