P2I4 Structure: A2B_aP6_2_2i_i

Picture of Structure; Click for Big Picture
Prototype : P2I4
AFLOW prototype label : A2B_aP6_2_2i_i
Strukturbericht designation : None
Pearson symbol : aP6
Space group number : 2
Space group symbol : $\mbox{P}\bar{1}$
AFLOW prototype command : aflow --proto=A2B_aP6_2_2i_i
--params=
$a$,$b/a$,$c/a$,$\alpha$,$\beta$,$\gamma$,$x_{1}$,$y_{1}$,$z_{1}$,$x_{2}$,$y_{2}$,$z_{2}$,$x_{3}$,$y_{3}$,$z_{3}$


Triclinic primitive vectors:

\[ \begin{array}{ccc} \mathbf{a}_1 & = & a \mathbf{\hat{x}} \\ \mathbf{a}_2 & = & b \cos\gamma \, \mathbf{\hat{x}} + b \sin\gamma \,\mathbf{\hat{y}} \\ \mathbf{a}_3 & = & c_x \mathbf{\hat{x}} + c_y \, \mathbf{\hat{y}} + c_z \, \mathbf{\hat{z}} \end{array} \]

Basis vectors:

\[ \begin{array}{ccccccc} & & \mbox{Lattice Coordinates} & & \mbox{Cartesian Coordinates} &\mbox{Wyckoff Position} & \mbox{Atom Type} \\ \mathbf{B}_{1} & =& x_{1} \, \mathbf{a}_{1} + y_{1} \, \mathbf{a}_{2} + z_{1} \, \mathbf{a}_{3}& =& \left(x_{1} \, a + y_{1} \, b \, \cos\gamma \, + z_{1} \, c_x\right)\, \mathbf{\hat{x}}+ \left(y_{1} \, b \, \sin\gamma + z_{1} \, c_y\right) \, \mathbf{\hat{y}}+ z_{1} \, c_z \, \mathbf{\hat{z}}& \left(2i\right) & \mbox{I I} \\ \mathbf{B}_{2} & =& - x_{1} \, \mathbf{a}_{1} - y_{1} \, \mathbf{a}_{2} - z_{1} \, \mathbf{a}_{3}& =& - \left(x_{1} \, a + y_{1} \, b \, \cos\gamma \, + z_{1} \, c_x\right)\, \mathbf{\hat{x}}- \left(y_{1} \, b \, \sin\gamma + z_{1} \, c_y\right) \, \mathbf{\hat{y}}- z_{1} \, c_z \, \mathbf{\hat{z}}& \left(2i\right) & \mbox{I I} \\ \mathbf{B}_{3} & =& x_{2} \, \mathbf{a}_{1} + y_{2} \, \mathbf{a}_{2} + z_{2} \, \mathbf{a}_{3}& =& \left(x_{2} \, a + y_{2} \, b \, \cos\gamma \, + z_{2} \, c_x\right)\, \mathbf{\hat{x}}+ \left(y_{2} \, b \, \sin\gamma + z_{2} \, c_y\right) \, \mathbf{\hat{y}}+ z_{2} \, c_z \, \mathbf{\hat{z}}& \left(2i\right) & \mbox{I II} \\ \mathbf{B}_{4} & =& - x_{2} \, \mathbf{a}_{1} - y_{2} \, \mathbf{a}_{2} - z_{2} \, \mathbf{a}_{3}& =& - \left(x_{2} \, a + y_{2} \, b \, \cos\gamma \, + z_{2} \, c_x\right)\, \mathbf{\hat{x}}- \left(y_{2} \, b \, \sin\gamma + z_{2} \, c_y\right) \, \mathbf{\hat{y}}- z_{2} \, c_z \, \mathbf{\hat{z}}& \left(2i\right) & \mbox{I II} \\ \mathbf{B}_{5} & =& x_{3} \, \mathbf{a}_{1} + y_{3} \, \mathbf{a}_{2} + z_{3} \, \mathbf{a}_{3}& =& \left(x_{3} \, a + y_{3} \, b \, \cos\gamma \, + z_{3} \, c_x\right)\, \mathbf{\hat{x}}+ \left(y_{3} \, b \, \sin\gamma + z_{3} \, c_y\right) \, \mathbf{\hat{y}}+ z_{3} \, c_z \, \mathbf{\hat{z}}& \left(2i\right) & \mbox{P} \\ \mathbf{B}_{6} & =& - x_{3} \, \mathbf{a}_{1} - y_{3} \, \mathbf{a}_{2} - z_{3} \, \mathbf{a}_{3}& =& - \left(x_{3} \, a + y_{3} \, b \, \cos\gamma \, + z_{3} \, c_x\right)\, \mathbf{\hat{x}}- \left(y_{3} \, b \, \sin\gamma + z_{3} \, c_y\right) \, \mathbf{\hat{y}}- z_{3} \, c_z \, \mathbf{\hat{z}}& \left(2i\right) & \mbox{P} \\ \end{array} \]

References

  • Y. Chu Leung and J. Waser, The Crystal Structure of Phosphorus Diiodide, P2I4, J. Phys. Chem. 60, 539–543 (1956), doi:10.1021/j150539a007.

Geometry files


Prototype Generator

aflow --proto=A2B_aP6_2_2i_i --params=

Species:

Running:

Output: