Encyclopedia of Crystallographic Prototypes

AFLOW Prototype: A2B2C4D_tP18_132_e_i_o_b-001

This structure originally had the label A2B2C4D_tP18_132_e_i_o_d. Calls to that address will be redirected here.

If you are using this page, please cite:
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)

Links to this page

https://aflow.org/p/BD46
or https://aflow.org/p/A2B2C4D_tP18_132_e_i_o_b-001
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Rb $_{2}$ TiCu $_{2}$ S $_{4}$ Structure: A2B2C4D_tP18_132_e_i_o_b-001

Prototype	Cu $_{2}$ Rb $_{2}$ S $_{4}$ Ti
AFLOW prototype label	A2B2C4D_tP18_132_e_i_o_b-001
ICSD	280644
Pearson symbol	tP18
Space group number	132
Space group symbol	$P 4_{2} / m c m$
AFLOW prototype command	aflow --proto=A2B2C4D_tP18_132_e_i_o_b-001 --params= $a, c / a, x_{3}, x_{4}, z_{4}$

The atomic positions for this structure are not given in the main text. We take them from the ICSD Entry.

a_{1} a_{2} a_{3} = = = a \hat{x} a \hat{y} c \hat{z}

Picture of Structure; Click for Big Picture

Basis vectors

		Lattice coordinates		Cartesian coordinates	Wyckoff position	Atom type
$B_{1}$	=	$\frac{1}{4} a_{3}$	=	$\frac{1}{4} c \hat{z}$	(2b)	Ti I
$B_{2}$	=	$\frac{3}{4} a_{3}$	=	$\frac{3}{4} c \hat{z}$	(2b)	Ti I
$B_{3}$	=	$\frac{1}{2} a_{2} + \frac{1}{4} a_{3}$	=	$\frac{1}{2} a \hat{y} + \frac{1}{4} c \hat{z}$	(4e)	Cu I
$B_{4}$	=	$\frac{1}{2} a_{1} + \frac{3}{4} a_{3}$	=	$\frac{1}{2} a \hat{x} + \frac{3}{4} c \hat{z}$	(4e)	Cu I
$B_{5}$	=	$\frac{1}{2} a_{2} + \frac{3}{4} a_{3}$	=	$\frac{1}{2} a \hat{y} + \frac{3}{4} c \hat{z}$	(4e)	Cu I
$B_{6}$	=	$\frac{1}{2} a_{1} + \frac{1}{4} a_{3}$	=	$\frac{1}{2} a \hat{x} + \frac{1}{4} c \hat{z}$	(4e)	Cu I
$B_{7}$	=	$x_{3} a_{1} + x_{3} a_{2}$	=	$a x_{3} \hat{x} + a x_{3} \hat{y}$	(4i)	Rb I
$B_{8}$	=	$- x_{3} a_{1} - x_{3} a_{2}$	=	$- a x_{3} \hat{x} - a x_{3} \hat{y}$	(4i)	Rb I
$B_{9}$	=	$- x_{3} a_{1} + x_{3} a_{2} + \frac{1}{2} a_{3}$	=	$- a x_{3} \hat{x} + a x_{3} \hat{y} + \frac{1}{2} c \hat{z}$	(4i)	Rb I
$B_{10}$	=	$x_{3} a_{1} - x_{3} a_{2} + \frac{1}{2} a_{3}$	=	$a x_{3} \hat{x} - a x_{3} \hat{y} + \frac{1}{2} c \hat{z}$	(4i)	Rb I
$B_{11}$	=	$x_{4} a_{1} + x_{4} a_{2} + z_{4} a_{3}$	=	$a x_{4} \hat{x} + a x_{4} \hat{y} + c z_{4} \hat{z}$	(8o)	S I
$B_{12}$	=	$- x_{4} a_{1} - x_{4} a_{2} + z_{4} a_{3}$	=	$- a x_{4} \hat{x} - a x_{4} \hat{y} + c z_{4} \hat{z}$	(8o)	S I
$B_{13}$	=	$- x_{4} a_{1} + x_{4} a_{2} + (z_{4} + \frac{1}{2}) a_{3}$	=	$- a x_{4} \hat{x} + a x_{4} \hat{y} + c (z_{4} + \frac{1}{2}) \hat{z}$	(8o)	S I
$B_{14}$	=	$x_{4} a_{1} - x_{4} a_{2} + (z_{4} + \frac{1}{2}) a_{3}$	=	$a x_{4} \hat{x} - a x_{4} \hat{y} + c (z_{4} + \frac{1}{2}) \hat{z}$	(8o)	S I
$B_{15}$	=	$- x_{4} a_{1} + x_{4} a_{2} - (z_{4} - \frac{1}{2}) a_{3}$	=	$- a x_{4} \hat{x} + a x_{4} \hat{y} - c (z_{4} - \frac{1}{2}) \hat{z}$	(8o)	S I
$B_{16}$	=	$x_{4} a_{1} - x_{4} a_{2} - (z_{4} - \frac{1}{2}) a_{3}$	=	$a x_{4} \hat{x} - a x_{4} \hat{y} - c (z_{4} - \frac{1}{2}) \hat{z}$	(8o)	S I
$B_{17}$	=	$x_{4} a_{1} + x_{4} a_{2} - z_{4} a_{3}$	=	$a x_{4} \hat{x} + a x_{4} \hat{y} - c z_{4} \hat{z}$	(8o)	S I
$B_{18}$	=	$- x_{4} a_{1} - x_{4} a_{2} - z_{4} a_{3}$	=	$- a x_{4} \hat{x} - a x_{4} \hat{y} - c z_{4} \hat{z}$	(8o)	S I

References

F. Q. Huang and J. A. Ibers, New Layered Materials: Syntheses, Structures, and Optical Properties of K $_{2}$ TiCu $_{2}$ S $_{4}$ , Rb $_{2}$ TiCu $_{2}$ S $_{4}$ , Rb $_{2}$ TiAg $_{2}$ S $_{4}$ , Cs $_{2}$ TiAg $_{2}$ S $_{4}$ , and Cs $_{2}$ TiCu $_{2}$ Se $_{4}$ , Inorg. Chem. 40, 2602–2607 (2001), doi:10.1021/ic001346d.

a

c / a

x_{3}

x_{4}

z_{4}

Encyclopedia of Crystallographic Prototypes

Rb $_{2}$ TiCu $_{2}$ S $_{4}$ Structure: A2B2C4D_tP18_132_e_i_o_b-001

Simple Tetragonal primitive vectors

References

Running:

Output:

Encyclopedia of Crystallographic Prototypes

Rb2​TiCu2​S4​ Structure: A2B2C4D_tP18_132_e_i_o_b-001

Simple Tetragonal primitive vectors

References

Running:

Output:

Rb $_{2}$ TiCu $_{2}$ S $_{4}$ Structure: A2B2C4D_tP18_132_e_i_o_b-001