NaFeS2 Structure: ABC2_oI16_23_ab_i_k

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Prototype : NaFeS2
AFLOW prototype label : ABC2_oI16_23_ab_i_k
Strukturbericht designation : None
Pearson symbol : oI16
Space group number : 23
Space group symbol : $I222$
AFLOW prototype command : aflow --proto=ABC2_oI16_23_ab_i_k
--params=
$a$,$b/a$,$c/a$,$z_{3}$,$x_{4}$,$y_{4}$,$z_{4}$


Body-centered Orthorhombic primitive vectors:

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

Basis vectors:

\[ \begin{array}{ccccccc} & & \mbox{Lattice Coordinates} & & \mbox{Cartesian Coordinates} &\mbox{Wyckoff Position} & \mbox{Atom Type} \\ \mathbf{B}_{1} & = & 0 \, \mathbf{a}_{1} + 0 \, \mathbf{a}_{2} + 0 \, \mathbf{a}_{3} & = & 0 \, \mathbf{\hat{x}} + 0 \, \mathbf{\hat{y}} + 0 \, \mathbf{\hat{z}} & \left(2a\right) & \mbox{Fe I} \\ \mathbf{B}_{2} & = & \frac{1}{2} \, \mathbf{a}_{2} + \frac{1}{2} \, \mathbf{a}_{3} & = & \frac{1}{2}a \, \mathbf{\hat{x}} & \left(2b\right) & \mbox{Fe II} \\ \mathbf{B}_{3} & = & z_{3} \, \mathbf{a}_{1} + z_{3} \, \mathbf{a}_{2} & = & z_{3}c \, \mathbf{\hat{z}} & \left(4i\right) & \mbox{Na} \\ \mathbf{B}_{4} & = & -z_{3} \, \mathbf{a}_{1}-z_{3} \, \mathbf{a}_{2} & = & -z_{3}c \, \mathbf{\hat{z}} & \left(4i\right) & \mbox{Na} \\ \mathbf{B}_{5} & = & \left(y_{4}+z_{4}\right) \, \mathbf{a}_{1} + \left(x_{4}+z_{4}\right) \, \mathbf{a}_{2} + \left(x_{4}+y_{4}\right) \, \mathbf{a}_{3} & = & x_{4}a \, \mathbf{\hat{x}} + y_{4}b \, \mathbf{\hat{y}} + z_{4}c \, \mathbf{\hat{z}} & \left(8k\right) & \mbox{S} \\ \mathbf{B}_{6} & = & \left(-y_{4}+z_{4}\right) \, \mathbf{a}_{1} + \left(-x_{4}+z_{4}\right) \, \mathbf{a}_{2} + \left(-x_{4}-y_{4}\right) \, \mathbf{a}_{3} & = & -x_{4}a \, \mathbf{\hat{x}}-y_{4}b \, \mathbf{\hat{y}} + z_{4}c \, \mathbf{\hat{z}} & \left(8k\right) & \mbox{S} \\ \mathbf{B}_{7} & = & \left(y_{4}-z_{4}\right) \, \mathbf{a}_{1} + \left(-x_{4}-z_{4}\right) \, \mathbf{a}_{2} + \left(-x_{4}+y_{4}\right) \, \mathbf{a}_{3} & = & -x_{4}a \, \mathbf{\hat{x}} + y_{4}b \, \mathbf{\hat{y}}-z_{4}c \, \mathbf{\hat{z}} & \left(8k\right) & \mbox{S} \\ \mathbf{B}_{8} & = & \left(-y_{4}-z_{4}\right) \, \mathbf{a}_{1} + \left(x_{4}-z_{4}\right) \, \mathbf{a}_{2} + \left(x_{4}-y_{4}\right) \, \mathbf{a}_{3} & = & x_{4}a \, \mathbf{\hat{x}}-y_{4}b \, \mathbf{\hat{y}}-z_{4}c \, \mathbf{\hat{z}} & \left(8k\right) & \mbox{S} \\ \end{array} \]

References

  • H. Boller and H. Blaha, Zur Kenntnis des Natriumthioferrates (III), Monatsh. Chem. 114, 145–154 (1983), doi:10.1007/BF00798319.

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=ABC2_oI16_23_ab_i_k --params=

Species:

Running:

Output: