AsKSe2 (P1) Structure: ABC2_aP16_1_4a_4a_8a

Picture of Structure; Click for Big Picture
Prototype : AsKSe2
AFLOW prototype label : ABC2_aP16_1_4a_4a_8a
Strukturbericht designation : None
Pearson symbol : aP16
Space group number : 1
Space group symbol : $\mbox{P1}$
AFLOW prototype command : aflow --proto=ABC2_aP16_1_4a_4a_8a
--params=
$a$,$b/a$,$c/a$,$\alpha$,$\beta$,$\gamma$,$x_{1}$,$y_{1}$,$z_{1}$,$x_{2}$,$y_{2}$,$z_{2}$,$x_{3}$,$y_{3}$,$z_{3}$,$x_{4}$,$y_{4}$,$z_{4}$,$x_{5}$,$y_{5}$,$z_{5}$,$x_{6}$,$ y_{6}$,$z_{6}$,$x_{7}$,$y_{7}$,$z_{7}$,$x_{8}$,$y_{8}$,$z_{8}$,$x_{9}$,$y_{9}$,$z_{9}$,$x_{10}$,$y_{10}$,$z_{10}$,$x_{11}$,$y_{11}$,$z_{11}$,$x_{12}$,$y_{12}$,$z_{12}$,$x_{13}$,$y_{13}$,$ z_{13}$,$x_{14}$,$y_{14}$,$z_{14}$,$x_{15}$,$y_{15}$,$z_{15}$,$x_{16}$,$y_{16}$,$z_{16}$


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(1a\right) & \mbox{As I} \\ \mathbf{B}_{2} & =& 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(1a\right) & \mbox{As II} \\ \mathbf{B}_{3} & =& 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(1a\right) & \mbox{As III} \\ \mathbf{B}_{4} & =& x_{4} \, \mathbf{a}_{1} + y_{4} \, \mathbf{a}_{2} + z_{4} \, \mathbf{a}_{3}& =& \left(x_{4} \, a + y_{4} \, b \, \cos\gamma \, + z_{4} \, c_x\right)\, \mathbf{\hat{x}}+ \left(y_{4} \, b \, \sin\gamma + z_{4} \, c_y\right) \, \mathbf{\hat{y}}+ z_{4} \, c_z \, \mathbf{\hat{z}}& \left(1a\right) & \mbox{As IV} \\ \mathbf{B}_{5} & =& x_{5} \, \mathbf{a}_{1} + y_{5} \, \mathbf{a}_{2} + z_{5} \, \mathbf{a}_{3}& =& \left(x_{5} \, a + y_{5} \, b \, \cos\gamma \, + z_{5} \, c_x\right)\, \mathbf{\hat{x}}+ \left(y_{5} \, b \, \sin\gamma + z_{5} \, c_y\right) \, \mathbf{\hat{y}}+ z_{5} \, c_z \, \mathbf{\hat{z}}& \left(1a\right) & \mbox{K I} \\ \mathbf{B}_{6} & =& x_{6} \, \mathbf{a}_{1} + y_{6} \, \mathbf{a}_{2} + z_{6} \, \mathbf{a}_{3}& =& \left(x_{6} \, a + y_{6} \, b \, \cos\gamma \, + z_{6} \, c_x\right)\, \mathbf{\hat{x}}+ \left(y_{6} \, b \, \sin\gamma + z_{6} \, c_y\right) \, \mathbf{\hat{y}}+ z_{6} \, c_z \, \mathbf{\hat{z}}& \left(1a\right) & \mbox{K II} \\ \mathbf{B}_{7} & =& x_{7} \, \mathbf{a}_{1} + y_{7} \, \mathbf{a}_{2} + z_{7} \, \mathbf{a}_{3}& =& \left(x_{7} \, a + y_{7} \, b \, \cos\gamma \, + z_{7} \, c_x\right)\, \mathbf{\hat{x}}+ \left(y_{7} \, b \, \sin\gamma + z_{7} \, c_y\right) \, \mathbf{\hat{y}}+ z_{7} \, c_z \, \mathbf{\hat{z}}& \left(1a\right) & \mbox{K III} \\ \mathbf{B}_{8} & =& x_{8} \, \mathbf{a}_{1} + y_{8} \, \mathbf{a}_{2} + z_{8} \, \mathbf{a}_{3}& =& \left(x_{8} \, a + y_{8} \, b \, \cos\gamma \, + z_{8} \, c_x\right)\, \mathbf{\hat{x}}+ \left(y_{8} \, b \, \sin\gamma + z_{8} \, c_y\right) \, \mathbf{\hat{y}}+ z_{8} \, c_z \, \mathbf{\hat{z}}& \left(1a\right) & \mbox{K IV} \\ \mathbf{B}_{9} & =& x_{9} \, \mathbf{a}_{1} + y_{9} \, \mathbf{a}_{2} + z_{9} \, \mathbf{a}_{3}& =& \left(x_{9} \, a + y_{9} \, b \, \cos\gamma \, + z_{9} \, c_x\right)\, \mathbf{\hat{x}}+ \left(y_{9} \, b \, \sin\gamma + z_{9} \, c_y\right) \, \mathbf{\hat{y}}+ z_{9} \, c_z \, \mathbf{\hat{z}}& \left(1a\right) & \mbox{Se I} \\ \mathbf{B}_{10} & =& x_{10} \, \mathbf{a}_{1} + y_{10} \, \mathbf{a}_{2} + z_{10} \, \mathbf{a}_{3}& =& \left(x_{10} \, a + y_{10} \, b \, \cos\gamma \, + z_{10} \, c_x\right)\, \mathbf{\hat{x}}+ \left(y_{10} \, b \, \sin\gamma + z_{10} \, c_y\right) \, \mathbf{\hat{y}}+ z_{10} \, c_z \, \mathbf{\hat{z}}& \left(1a\right) & \mbox{Se II} \\ \mathbf{B}_{11} & =& x_{11} \, \mathbf{a}_{1} + y_{11} \, \mathbf{a}_{2} + z_{11} \, \mathbf{a}_{3}& =& \left(x_{11} \, a + y_{11} \, b \, \cos\gamma \, + z_{11} \, c_x\right)\, \mathbf{\hat{x}}+ \left(y_{11} \, b \, \sin\gamma + z_{11} \, c_y\right) \, \mathbf{\hat{y}}+ z_{11} \, c_z \, \mathbf{\hat{z}}& \left(1a\right) & \mbox{Se III} \\ \mathbf{B}_{12} & =& x_{12} \, \mathbf{a}_{1} + y_{12} \, \mathbf{a}_{2} + z_{12} \, \mathbf{a}_{3}& =& \left(x_{12} \, a + y_{12} \, b \, \cos\gamma \, + z_{12} \, c_x\right)\, \mathbf{\hat{x}}+ \left(y_{12} \, b \, \sin\gamma + z_{12} \, c_y\right) \, \mathbf{\hat{y}}+ z_{12} \, c_z \, \mathbf{\hat{z}}& \left(1a\right) & \mbox{Se IV} \\ \mathbf{B}_{13} & =& x_{13} \, \mathbf{a}_{1} + y_{13} \, \mathbf{a}_{2} + z_{13} \, \mathbf{a}_{3}& =& \left(x_{13} \, a + y_{13} \, b \, \cos\gamma \, + z_{13} \, c_x\right)\, \mathbf{\hat{x}}+ \left(y_{13} \, b \, \sin\gamma + z_{13} \, c_y\right) \, \mathbf{\hat{y}}+ z_{13} \, c_z \, \mathbf{\hat{z}}& \left(1a\right) & \mbox{Se V} \\ \mathbf{B}_{14} & =& x_{14} \, \mathbf{a}_{1} + y_{14} \, \mathbf{a}_{2} + z_{14} \, \mathbf{a}_{3}& =& \left(x_{14} \, a + y_{14} \, b \, \cos\gamma \, + z_{14} \, c_x\right)\, \mathbf{\hat{x}}+ \left(y_{14} \, b \, \sin\gamma + z_{14} \, c_y\right) \, \mathbf{\hat{y}}+ z_{14} \, c_z \, \mathbf{\hat{z}}& \left(1a\right) & \mbox{Se VI} \\ \mathbf{B}_{15} & =& x_{15} \, \mathbf{a}_{1} + y_{15} \, \mathbf{a}_{2} + z_{15} \, \mathbf{a}_{3}& =& \left(x_{15} \, a + y_{15} \, b \, \cos\gamma \, + z_{15} \, c_x\right)\, \mathbf{\hat{x}}+ \left(y_{15} \, b \, \sin\gamma + z_{15} \, c_y\right) \, \mathbf{\hat{y}}+ z_{15} \, c_z \, \mathbf{\hat{z}}& \left(1a\right) & \mbox{Se VII} \\ \mathbf{B}_{16} & =& x_{16} \, \mathbf{a}_{1} + y_{16} \, \mathbf{a}_{2} + z_{16} \, \mathbf{a}_{3}& =& \left(x_{16} \, a + y_{16} \, b \, \cos\gamma \, + z_{16} \, c_x\right)\, \mathbf{\hat{x}}+ \left(y_{16} \, b \, \sin\gamma + z_{16} \, c_y\right) \, \mathbf{\hat{y}}+ z_{16} \, c_z \, \mathbf{\hat{z}}& \left(1a\right) & \mbox{Se VIII} \end{array} \]

References

  • W. S. Sheldrick and H. J. Häusler, Zur Kenntnis von Alkalimetaselenoarseniten Darstellung und Kristallstrukturen von MAsSe2, M = K, Rb, Cs, Z. Anorg. Allg. Chem. 561, 139–148 (1988), doi:10.1002/zaac.19885610115.

Found in

  • P. Villars and L. Calvert, Pearson's Handbook of Crystallographic Data for Intermetallic Phases (ASM International, Materials Park, OH, 1991), 2nd edn., pp. 1165.

Geometry files


Prototype Generator

aflow --proto=ABC2_aP16_1_4a_4a_8a --params=

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