PdSn4 Structure: AB4_oC20_68_a_i

Picture of Structure; Click for Big Picture
Prototype : PdSn4
AFLOW prototype label : AB4_oC20_68_a_i
Strukturbericht designation : None
Pearson symbol : oC20
Space group number : 68
Space group symbol : $Ccca$
AFLOW prototype command : aflow --proto=AB4_oC20_68_a_i
--params=
$a$,$b/a$,$c/a$,$x_{2}$,$y_{2}$,$z_{2}$


Base-centered Orthorhombic primitive vectors:

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

Basis vectors:

\[ \begin{array}{ccccccc} & & \mbox{Lattice Coordinates} & & \mbox{Cartesian Coordinates} &\mbox{Wyckoff Position} & \mbox{Atom Type} \\ \mathbf{B}_{1} & = & \frac{3}{4} \, \mathbf{a}_{1} + \frac{1}{4} \, \mathbf{a}_{2} + \frac{1}{4} \, \mathbf{a}_{3} & = & \frac{1}{2}a \, \mathbf{\hat{x}}- \frac{1}{4}b \, \mathbf{\hat{y}} + \frac{1}{4}c \, \mathbf{\hat{z}} & \left(4a\right) & \mbox{Pd} \\ \mathbf{B}_{2} & = & \frac{1}{4} \, \mathbf{a}_{1} + \frac{3}{4} \, \mathbf{a}_{2} + \frac{3}{4} \, \mathbf{a}_{3} & = & \frac{1}{2}a \, \mathbf{\hat{x}} + \frac{1}{4}b \, \mathbf{\hat{y}} + \frac{3}{4}c \, \mathbf{\hat{z}} & \left(4a\right) & \mbox{Pd} \\ \mathbf{B}_{3} & = & \left(x_{2}-y_{2}\right) \, \mathbf{a}_{1} + \left(x_{2}+y_{2}\right) \, \mathbf{a}_{2} + z_{2} \, \mathbf{a}_{3} & = & x_{2}a \, \mathbf{\hat{x}} + y_{2}b \, \mathbf{\hat{y}} + z_{2}c \, \mathbf{\hat{z}} & \left(16i\right) & \mbox{Sn} \\ \mathbf{B}_{4} & = & \left(\frac{1}{2} - x_{2} + y_{2}\right) \, \mathbf{a}_{1} + \left(\frac{1}{2} - x_{2} - y_{2}\right) \, \mathbf{a}_{2} + z_{2} \, \mathbf{a}_{3} & = & \left(\frac{1}{2} - x_{2}\right)a \, \mathbf{\hat{x}}-y_{2}b \, \mathbf{\hat{y}} + z_{2}c \, \mathbf{\hat{z}} & \left(16i\right) & \mbox{Sn} \\ \mathbf{B}_{5} & = & \left(-x_{2}-y_{2}\right) \, \mathbf{a}_{1} + \left(-x_{2}+y_{2}\right) \, \mathbf{a}_{2} + \left(\frac{1}{2} - z_{2}\right) \, \mathbf{a}_{3} & = & -x_{2}a \, \mathbf{\hat{x}} + y_{2}b \, \mathbf{\hat{y}} + \left(\frac{1}{2} - z_{2}\right)c \, \mathbf{\hat{z}} & \left(16i\right) & \mbox{Sn} \\ \mathbf{B}_{6} & = & \left(\frac{1}{2} +x_{2} + y_{2}\right) \, \mathbf{a}_{1} + \left(\frac{1}{2} +x_{2} - y_{2}\right) \, \mathbf{a}_{2} + \left(\frac{1}{2} - z_{2}\right) \, \mathbf{a}_{3} & = & \left(\frac{1}{2} +x_{2}\right)a \, \mathbf{\hat{x}}-y_{2}b \, \mathbf{\hat{y}} + \left(\frac{1}{2} - z_{2}\right)c \, \mathbf{\hat{z}} & \left(16i\right) & \mbox{Sn} \\ \mathbf{B}_{7} & = & \left(-x_{2}+y_{2}\right) \, \mathbf{a}_{1} + \left(-x_{2}-y_{2}\right) \, \mathbf{a}_{2}-z_{2} \, \mathbf{a}_{3} & = & -x_{2}a \, \mathbf{\hat{x}}-y_{2}b \, \mathbf{\hat{y}}-z_{2}c \, \mathbf{\hat{z}} & \left(16i\right) & \mbox{Sn} \\ \mathbf{B}_{8} & = & \left(\frac{1}{2} +x_{2} - y_{2}\right) \, \mathbf{a}_{1} + \left(\frac{1}{2} +x_{2} + y_{2}\right) \, \mathbf{a}_{2}-z_{2} \, \mathbf{a}_{3} & = & \left(\frac{1}{2} +x_{2}\right)a \, \mathbf{\hat{x}} + y_{2}b \, \mathbf{\hat{y}}-z_{2}c \, \mathbf{\hat{z}} & \left(16i\right) & \mbox{Sn} \\ \mathbf{B}_{9} & = & \left(x_{2}+y_{2}\right) \, \mathbf{a}_{1} + \left(x_{2}-y_{2}\right) \, \mathbf{a}_{2} + \left(\frac{1}{2} +z_{2}\right) \, \mathbf{a}_{3} & = & x_{2}a \, \mathbf{\hat{x}}-y_{2}b \, \mathbf{\hat{y}} + \left(\frac{1}{2} +z_{2}\right)c \, \mathbf{\hat{z}} & \left(16i\right) & \mbox{Sn} \\ \mathbf{B}_{10} & = & \left(\frac{1}{2} - x_{2} - y_{2}\right) \, \mathbf{a}_{1} + \left(\frac{1}{2} - x_{2} + y_{2}\right) \, \mathbf{a}_{2} + \left(\frac{1}{2} +z_{2}\right) \, \mathbf{a}_{3} & = & \left(\frac{1}{2} - x_{2}\right)a \, \mathbf{\hat{x}} + y_{2}b \, \mathbf{\hat{y}} + \left(\frac{1}{2} +z_{2}\right)c \, \mathbf{\hat{z}} & \left(16i\right) & \mbox{Sn} \\ \end{array} \]

References

  • J. Nylén, F. J. Garc'ia Garc'ia, B. D. Mosel, R. Pöttgen, and U. Häussermann, Structural relationships, phase stability and bonding of compounds PdSnn (n = 2, 3, 4), Solid State Sci. 6, 147–155 (2004), doi:10.1016/j.solidstatesciences.2003.09.011.

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=AB4_oC20_68_a_i --params=

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