Stannite (Cu2FeS4Sn, $H2_{6}$) Structure: A2BC4D_tI16_121_d_a_i_b

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Prototype : Cu2FeS4Sn
AFLOW prototype label : A2BC4D_tI16_121_d_a_i_b
Strukturbericht designation : $H2_{6}$
Pearson symbol : tI16
Space group number : 121
Space group symbol : $\mbox{I}\bar{4}\mbox{2m}$
AFLOW prototype command : aflow --proto=A2BC4D_tI16_121_d_a_i_b
--params=
$a$,$c/a$,$x_{4}$,$z_{4}$


Other compounds with this structure

  • Cu2CdSe4Sn, CoCu2S4Sn, Cu2GeHgS4, Cu2HgS4Sn, Ag2FeS4Sn

  • If $c = 2a$, $x = 1/4$, and $z = 3/8$, the atoms are on the sites of the diamond (A4) structure. If, in addition, the Cu, Fe, and Sn atoms are replaced by a single atom type, the crystal reduces to the zincblende (B3) structure.

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:

\[ \begin{array}{ccccccc} & & \mbox{Lattice Coordinates} & & \mbox{Cartesian Coordinates} &\mbox{Wyckoff Position} & \mbox{Atom Type} \\ \mathbf{B_1} & = & 0 \, \mathbf{a}_{1} + 0 \, \mathbf{a}_{2} + 0 \, \mathbf{a}_{3} & = & 0 \mathbf{\hat{x}} + 0 \mathbf{\hat{y}} + 0 \mathbf{\hat{z}} & \left(2a\right) & \mbox{Fe} \\ \mathbf{B_2} & = &\frac12 \, \mathbf{a}_{1}+ \frac12 \, \mathbf{a}_{2}& = &+ \frac12 \, c \, \mathbf{\hat{z}}& \left(2b\right) & \mbox{Sn} \\ \mathbf{B_3} & = &\frac34 \, \mathbf{a}_{1}+ \frac14 \, \mathbf{a}_{2}+ \frac12 \, \mathbf{a}_{3}& = &\frac12 \, a \, \mathbf{\hat{y}}+ \frac14 \, c \, \mathbf{\hat{z}}& \left(4d\right) & \mbox{Cu} \\ \mathbf{B_4} & = &\frac14 \, \mathbf{a}_{1}+ \frac34 \, \mathbf{a}_{2}+ \frac12 \, \mathbf{a}_{3}& = &\frac12 \, a \, \mathbf{\hat{x}}+ \frac14 \, c \, \mathbf{\hat{z}}& \left(4d\right) & \mbox{Cu} \\ \mathbf{B_5} & = &\left(x_{4} + z_{4}\right) \, \mathbf{a}_{1}+ \left(x_{4} + z_{4}\right) \, \mathbf{a}_{2}+ 2 x_{4} \, \mathbf{a}_{3}& = &x_{4} \, a \, \mathbf{\hat{x}}+ x_{4} \, a \, \mathbf{\hat{y}}+ z_{4} \, c \, \mathbf{\hat{z}}& \left(8i\right) & \mbox{S} \\ \mathbf{B_6} & = &\left(z_{4} - x_{4}\right) \, \mathbf{a}_{1}+ \left(z_{4} - x_{4}\right) \, \mathbf{a}_{2}- 2 x_{4} \, \mathbf{a}_{3}& = &- x_{4} \, a \, \mathbf{\hat{x}}- x_{4} \, a \, \mathbf{\hat{y}}+ z_{4} \, c \, \mathbf{\hat{z}}& \left(8i\right) & \mbox{S} \\ \mathbf{B_7} & = &- \left(x_{4} + z_{4}\right) \, \mathbf{a}_{1}+ \left(x_{4} - z_{4}\right) \, \mathbf{a}_{2}& = &x_{4} \, a \, \mathbf{\hat{x}}- x_{4} \, a \, \mathbf{\hat{y}}- z_{4} \, c \, \mathbf{\hat{z}}& \left(8i\right) & \mbox{S} \\ \mathbf{B_8} & = &\left(x_{4} - z_{4}\right) \, \mathbf{a}_{1}- \left(x_{4} + z_{4}\right) \, \mathbf{a}_{2}& = &- x_{4} \, a \, \mathbf{\hat{x}}+ x_{4} \, a \, \mathbf{\hat{y}}- z_{4} \, c \, \mathbf{\hat{z}}& \left(8i\right) & \mbox{S} \\ \end{array} \]

References

  • L. O. Brockway, The Crystal Structure of Stannite, Cu2FeSnS4, Zeitschrift für Kristallographie – Crystalline Materials 89, 434–441 (1934), doi:10.1524/zkri.1934.89.1.434.

Geometry files


Prototype Generator

aflow --proto=A2BC4D_tI16_121_d_a_i_b --params=

Species:

Running:

Output: