Encyclopedia of Crystallographic Prototypes

AFLOW Prototype: A4B_tI20_88_f_a

  • M. J. Mehl, D. Hicks, C. Toher, O. Levy, R. M. Hanson, G. L. W. Hart, and S. Curtarolo, The AFLOW Library of Crystallographic Prototypes: Part 1, Comp. Mat. Sci. 136, S1-S828 (2017). (doi=10.1016/j.commatsci.2017.01.017)
  • D. Hicks, M. J. Mehl, E. Gossett, C. Toher, O. Levy, R. M. Hanson, G. L. W. Hart, and S. Curtarolo, The AFLOW Library of Crystallographic Prototypes: Part 2, Comp. Mat. Sci. 161, S1-S1011 (2019). (doi=10.1016/j.commatsci.2018.10.043)
  • D. Hicks, M.J. Mehl, M. Esters, C. Oses, O. Levy, G.L.W. Hart, C. Toher, and S. Curtarolo, The AFLOW Library of Crystallographic Prototypes: Part 3, Comp. Mat. Sci. 199, 110450 (2021). (doi=10.1016/j.commatsci.2021.110450)

ThCl4 Structure: A4B_tI20_88_f_a

Picture of Structure; Click for Big Picture
Prototype : ThCl4
AFLOW prototype label : A4B_tI20_88_f_a
Strukturbericht designation : None
Pearson symbol : tI20
Space group number : 88
Space group symbol : $I4_{1}/a$
AFLOW prototype command : aflow --proto=A4B_tI20_88_f_a
--params=
$a$,$c/a$,$x_{2}$,$y_{2}$,$z_{2}$


Body-centered Tetragonal primitive vectors:

\[ \begin{array}{ccc} \mathbf{a}_1 & = & - \frac12 \, a \, \mathbf{\hat{x}} + \frac12 \, a \, \mathbf{\hat{y}} + \frac12 \, c \, \mathbf{\hat{z}} \\ \mathbf{a}_2 & = & ~ \frac12 \, a \, \mathbf{\hat{x}} - \frac12 \, a \, \mathbf{\hat{y}} + \frac12 \, c \, \mathbf{\hat{z}} \\ \mathbf{a}_3 & = & ~ \frac12 \, a \, \mathbf{\hat{x}} + \frac12 \, a \, \mathbf{\hat{y}} - \frac12 \, c \, \mathbf{\hat{z}} \\ \end{array} \]

Basis vectors:

\[ \begin{array}{ccccccc} & & \text{Lattice Coordinates} & & \text{Cartesian Coordinates} &\text{Wyckoff Position} & \text{Atom Type} \\ \mathbf{B}_{1} & = & \frac{3}{8} \, \mathbf{a}_{1} + \frac{1}{8} \, \mathbf{a}_{2} + \frac{1}{4} \, \mathbf{a}_{3} & = & \frac{1}{4}a \, \mathbf{\hat{y}} + \frac{1}{8}c \, \mathbf{\hat{z}} & \left(4a\right) & \text{Th} \\ \mathbf{B}_{2} & = & \frac{5}{8} \, \mathbf{a}_{1} + \frac{7}{8} \, \mathbf{a}_{2} + \frac{3}{4} \, \mathbf{a}_{3} & = & \frac{1}{2}a \, \mathbf{\hat{x}} + \frac{1}{4}a \, \mathbf{\hat{y}} + \frac{3}{8}c \, \mathbf{\hat{z}} & \left(4a\right) & \text{Th} \\ \mathbf{B}_{3} & = & \left(y_{2}+z_{2}\right) \, \mathbf{a}_{1} + \left(x_{2}+z_{2}\right) \, \mathbf{a}_{2} + \left(x_{2}+y_{2}\right) \, \mathbf{a}_{3} & = & x_{2}a \, \mathbf{\hat{x}} + y_{2}a \, \mathbf{\hat{y}} + z_{2}c \, \mathbf{\hat{z}} & \left(16f\right) & \text{Cl} \\ \mathbf{B}_{4} & = & \left(\frac{1}{2} - y_{2} + z_{2}\right) \, \mathbf{a}_{1} + \left(-x_{2}+z_{2}\right) \, \mathbf{a}_{2} + \left(\frac{1}{2} - x_{2} - y_{2}\right) \, \mathbf{a}_{3} & = & -x_{2}a \, \mathbf{\hat{x}} + \left(\frac{1}{2} - y_{2}\right)a \, \mathbf{\hat{y}} + z_{2}c \, \mathbf{\hat{z}} & \left(16f\right) & \text{Cl} \\ \mathbf{B}_{5} & = & \left(\frac{1}{2} +x_{2} + z_{2}\right) \, \mathbf{a}_{1} + \left(-y_{2}+z_{2}\right) \, \mathbf{a}_{2} + \left(x_{2}-y_{2}\right) \, \mathbf{a}_{3} & = & \left(\frac{3}{4} - y_{2}\right)a \, \mathbf{\hat{x}} + \left(\frac{1}{4} +x_{2}\right)a \, \mathbf{\hat{y}} + \left(\frac{1}{4} +z_{2}\right)c \, \mathbf{\hat{z}} & \left(16f\right) & \text{Cl} \\ \mathbf{B}_{6} & = & \left(\frac{1}{2} - x_{2} + z_{2}\right) \, \mathbf{a}_{1} + \left(\frac{1}{2} +y_{2} + z_{2}\right) \, \mathbf{a}_{2} + \left(\frac{1}{2} - x_{2} + y_{2}\right) \, \mathbf{a}_{3} & = & \left(\frac{1}{4} +y_{2}\right)a \, \mathbf{\hat{x}} + \left(\frac{1}{4} - x_{2}\right)a \, \mathbf{\hat{y}} + \left(\frac{1}{4} +z_{2}\right)c \, \mathbf{\hat{z}} & \left(16f\right) & \text{Cl} \\ \mathbf{B}_{7} & = & \left(-y_{2}-z_{2}\right) \, \mathbf{a}_{1} + \left(-x_{2}-z_{2}\right) \, \mathbf{a}_{2} + \left(-x_{2}-y_{2}\right) \, \mathbf{a}_{3} & = & -x_{2}a \, \mathbf{\hat{x}}-y_{2}a \, \mathbf{\hat{y}}-z_{2}c \, \mathbf{\hat{z}} & \left(16f\right) & \text{Cl} \\ \mathbf{B}_{8} & = & \left(\frac{1}{2} +y_{2} - z_{2}\right) \, \mathbf{a}_{1} + \left(x_{2}-z_{2}\right) \, \mathbf{a}_{2} + \left(\frac{1}{2} +x_{2} + y_{2}\right) \, \mathbf{a}_{3} & = & x_{2}a \, \mathbf{\hat{x}} + \left(\frac{1}{2} +y_{2}\right)a \, \mathbf{\hat{y}}-z_{2}c \, \mathbf{\hat{z}} & \left(16f\right) & \text{Cl} \\ \mathbf{B}_{9} & = & \left(\frac{1}{2} - x_{2} - z_{2}\right) \, \mathbf{a}_{1} + \left(y_{2}-z_{2}\right) \, \mathbf{a}_{2} + \left(-x_{2}+y_{2}\right) \, \mathbf{a}_{3} & = & \left(- \frac{1}{4} +y_{2}\right)a \, \mathbf{\hat{x}} + \left(\frac{1}{4} - x_{2}\right)a \, \mathbf{\hat{y}} + \left(\frac{1}{4} - z_{2}\right)c \, \mathbf{\hat{z}} & \left(16f\right) & \text{Cl} \\ \mathbf{B}_{10} & = & \left(\frac{1}{2} +x_{2} - z_{2}\right) \, \mathbf{a}_{1} + \left(\frac{1}{2} - y_{2} - z_{2}\right) \, \mathbf{a}_{2} + \left(\frac{1}{2} +x_{2} - y_{2}\right) \, \mathbf{a}_{3} & = & \left(\frac{1}{4} - y_{2}\right)a \, \mathbf{\hat{x}} + \left(\frac{1}{4} +x_{2}\right)a \, \mathbf{\hat{y}} + \left(\frac{1}{4} - z_{2}\right)c \, \mathbf{\hat{z}} & \left(16f\right) & \text{Cl} \\ \end{array} \]

References

Found in

  • P. Villars and K. Cenzual, Pearson's Crystal Data – Crystal Structure Database for Inorganic Compounds, ASM International (2013).

Geometry files


Prototype Generator

aflow --proto=A4B_tI20_88_f_a --params=

Species:

Running:

Output: