Room Temperature GaMo$_{4}$S$_{8}$ Structure: AB4C8_cF52_216_a_e

AlMo

_{4}

_{8}

, Co(Mo

_{2}

_{2}

_{8}

, Fe(Mo

_{2}

_{2}

_{8}

, GaMo

_{4}

_{4}

_{4}

, GaMo

_{4}

_{8}

, GaMo

_{4}

_{4}

_{4}

, GaMo

_{4}

_{8}

, GaMo

_{4}

_{8}

, GaNb

_{4}

_{8}

, GaNb

_{4}

_{8}

, GaNb

_{4}

_{8}

, GaRe

_{4}

_{8}

, GaRe

_{4}

_{8}

, GaRe

_{4}

_{8}

, GaTa

_{4}

_{8}

, GaTa

_{4}

_{8}

, GaTa

_{4}

_{8}

, GaV

_{4}

_{8}

, GaV

_{4}

_{8}

, GaV

_{4}

_{8}

, GeMo

_{4}

_{8}

, GeMo

_{4}

_{8}

, GeMo

_{4}

_{8}

, GeNb

_{4}

_{8}

, GeNb

_{4}

_{8}

, GeNb

_{4}

_{8}

, GeRe

_{4}

_{8}

, GeRe

_{4}

_{8}

, GeRe

_{4}

_{8}

, GeTa

_{4}

_{8}

, GeTa

_{4}

_{8}

, GeTa

_{4}

_{8}

, GeV

_{4}

_{8}

, GeV

_{4}

_{8}

, GeV

_{4}

_{8}

, LaMo

_{4}

_{8}

, Ni(Mo

_{2}

_{2}

_{8}

, Zn(Mo

_{2}

_{2}

_{8}

This is the room temperature structure. Below 45K GaMo $_{4}$ S $_{8}$ transforms into a rhombohedral structure.
(Ben Yaich, 1984) do not give the lattice constant for GaMo $_{4}$ S $_{8}$ . We infer it from their interatomic distances and obtain a value of a = 9.7294Å. The ICSD entry uses a = 9.74Å.

Face-centered Cubic primitive vectors

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

Picture of Structure; Click for Big Picture

Basis vectors

		Lattice coordinates		Cartesian coordinates	Wyckoff position	Atom type
$B_{1}$	=	$0$	=	$0$	(4a)	Ga I
$B_{2}$	=	$x_{2} a_{1} + x_{2} a_{2} + x_{2} a_{3}$	=	$a x_{2} \hat{x} + a x_{2} \hat{y} + a x_{2} \hat{z}$	(16e)	Mo I
$B_{3}$	=	$x_{2} a_{1} + x_{2} a_{2} - 3 x_{2} a_{3}$	=	$- a x_{2} \hat{x} - a x_{2} \hat{y} + a x_{2} \hat{z}$	(16e)	Mo I
$B_{4}$	=	$x_{2} a_{1} - 3 x_{2} a_{2} + x_{2} a_{3}$	=	$- a x_{2} \hat{x} + a x_{2} \hat{y} - a x_{2} \hat{z}$	(16e)	Mo I
$B_{5}$	=	$- 3 x_{2} a_{1} + x_{2} a_{2} + x_{2} a_{3}$	=	$a x_{2} \hat{x} - a x_{2} \hat{y} - a x_{2} \hat{z}$	(16e)	Mo I
$B_{6}$	=	$x_{3} a_{1} + x_{3} a_{2} + x_{3} a_{3}$	=	$a x_{3} \hat{x} + a x_{3} \hat{y} + a x_{3} \hat{z}$	(16e)	S I
$B_{7}$	=	$x_{3} a_{1} + x_{3} a_{2} - 3 x_{3} a_{3}$	=	$- a x_{3} \hat{x} - a x_{3} \hat{y} + a x_{3} \hat{z}$	(16e)	S I
$B_{8}$	=	$x_{3} a_{1} - 3 x_{3} a_{2} + x_{3} a_{3}$	=	$- a x_{3} \hat{x} + a x_{3} \hat{y} - a x_{3} \hat{z}$	(16e)	S I
$B_{9}$	=	$- 3 x_{3} a_{1} + x_{3} a_{2} + x_{3} a_{3}$	=	$a x_{3} \hat{x} - a x_{3} \hat{y} - a x_{3} \hat{z}$	(16e)	S I
$B_{10}$	=	$x_{4} a_{1} + x_{4} a_{2} + x_{4} a_{3}$	=	$a x_{4} \hat{x} + a x_{4} \hat{y} + a x_{4} \hat{z}$	(16e)	S II
$B_{11}$	=	$x_{4} a_{1} + x_{4} a_{2} - 3 x_{4} a_{3}$	=	$- a x_{4} \hat{x} - a x_{4} \hat{y} + a x_{4} \hat{z}$	(16e)	S II
$B_{12}$	=	$x_{4} a_{1} - 3 x_{4} a_{2} + x_{4} a_{3}$	=	$- a x_{4} \hat{x} + a x_{4} \hat{y} - a x_{4} \hat{z}$	(16e)	S II
$B_{13}$	=	$- 3 x_{4} a_{1} + x_{4} a_{2} + x_{4} a_{3}$	=	$a x_{4} \hat{x} - a x_{4} \hat{y} - a x_{4} \hat{z}$	(16e)	S II

References

H. B. Yaich, J. C. Jegaden, M. P. R. Chevrel, M. Sergent, A. Berton, J. Chaussy, A. K. Rastogi, and R. Tournier, Nouveaux chalcogenures mixtes GaMo $_{4}$ (XX′) $_{8}$ (X =S, Se, Te) à clusters tetraedriques Mo $_{4}$ , J. Solid State Chem. 51, 212–217 (1984), doi:10.1016/0022-4596(84)90336-0.

Found in

R. T. Downs and M. Hall-Wallace, The American Mineralogist Crystal Structure Database, Am. Mineral. 88, 247–250 (2003).

Prototype	GaMo $_{4}$ S $_{8}$
AFLOW prototype label	AB4C8_cF52_216_a_e_2e-001
ICSD	49566
Pearson symbol	cF52
Space group number	216
Space group symbol	$F \overline{4} 3 m$
AFLOW prototype command	aflow --proto=AB4C8_cF52_216_a_e_2e-001 --params= $a, x_{2}, x_{3}, x_{4}$

Encyclopedia of Crystallographic Prototypes

Room Temperature GaMo $_{4}$ S $_{8}$ Structure: AB4C8_cF52_216_a_e_2e-001

Face-centered Cubic primitive vectors

References

Found in

Running:

Output:

Encyclopedia of Crystallographic Prototypes

Room Temperature GaMo4​S8​ Structure: AB4C8_cF52_216_a_e_2e-001

Face-centered Cubic primitive vectors

References

Found in

Running:

Output:

Room Temperature GaMo $_{4}$ S $_{8}$ Structure: AB4C8_cF52_216_a_e_2e-001