Ta2PdSe6 Structure : AB6C2_mC18_12_a_3i_i

Picture of Structure; Click for Big Picture
Prototype : PdSe6Ta2
AFLOW prototype label : AB6C2_mC18_12_a_3i_i
Strukturbericht designation : None
Pearson symbol : mC18
Space group number : 12
Space group symbol : $C2/m$
AFLOW prototype command : aflow --proto=AB6C2_mC18_12_a_3i_i
--params=
$a$,$b/a$,$c/a$,$\beta$,$x_{2}$,$z_{2}$,$x_{3}$,$z_{3}$,$x_{4}$,$z_{4}$,$x_{5}$,$z_{5}$


Other compounds with this structure

  • Nb2PdS6, Nb2PdSe6, and Ta2PdS6

  • (Keszler, 1985) gave the structure in the $I2/m$ setting of space group #12. We used FINDSYM to change this to the standard $C2/m$ setting. Because of this change, our primitive vectors are linear combinations of the original ones, and the lattice has been rotated.

Base-centered Monoclinic primitive vectors:

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

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{Pd} \\ \mathbf{B}_{2} & = & x_{2} \, \mathbf{a}_{1} + x_{2} \, \mathbf{a}_{2} + z_{2} \, \mathbf{a}_{3} & = & \left(x_{2}a+z_{2}c\cos\beta\right) \, \mathbf{\hat{x}} + z_{2}c\sin\beta \, \mathbf{\hat{z}} & \left(4i\right) & \mbox{Se I} \\ \mathbf{B}_{3} & = & -x_{2} \, \mathbf{a}_{1}-x_{2} \, \mathbf{a}_{2}-z_{2} \, \mathbf{a}_{3} & = & \left(-x_{2}a-z_{2}c\cos\beta\right) \, \mathbf{\hat{x}}-z_{2}c\sin\beta \, \mathbf{\hat{z}} & \left(4i\right) & \mbox{Se I} \\ \mathbf{B}_{4} & = & x_{3} \, \mathbf{a}_{1} + x_{3} \, \mathbf{a}_{2} + z_{3} \, \mathbf{a}_{3} & = & \left(x_{3}a+z_{3}c\cos\beta\right) \, \mathbf{\hat{x}} + z_{3}c\sin\beta \, \mathbf{\hat{z}} & \left(4i\right) & \mbox{Se II} \\ \mathbf{B}_{5} & = & -x_{3} \, \mathbf{a}_{1}-x_{3} \, \mathbf{a}_{2}-z_{3} \, \mathbf{a}_{3} & = & \left(-x_{3}a-z_{3}c\cos\beta\right) \, \mathbf{\hat{x}}-z_{3}c\sin\beta \, \mathbf{\hat{z}} & \left(4i\right) & \mbox{Se II} \\ \mathbf{B}_{6} & = & x_{4} \, \mathbf{a}_{1} + x_{4} \, \mathbf{a}_{2} + z_{4} \, \mathbf{a}_{3} & = & \left(x_{4}a+z_{4}c\cos\beta\right) \, \mathbf{\hat{x}} + z_{4}c\sin\beta \, \mathbf{\hat{z}} & \left(4i\right) & \mbox{Se III} \\ \mathbf{B}_{7} & = & -x_{4} \, \mathbf{a}_{1}-x_{4} \, \mathbf{a}_{2}-z_{4} \, \mathbf{a}_{3} & = & \left(-x_{4}a-z_{4}c\cos\beta\right) \, \mathbf{\hat{x}}-z_{4}c\sin\beta \, \mathbf{\hat{z}} & \left(4i\right) & \mbox{Se III} \\ \mathbf{B}_{8} & = & x_{5} \, \mathbf{a}_{1} + x_{5} \, \mathbf{a}_{2} + z_{5} \, \mathbf{a}_{3} & = & \left(x_{5}a+z_{5}c\cos\beta\right) \, \mathbf{\hat{x}} + z_{5}c\sin\beta \, \mathbf{\hat{z}} & \left(4i\right) & \mbox{Ta} \\ \mathbf{B}_{9} & = & -x_{5} \, \mathbf{a}_{1}-x_{5} \, \mathbf{a}_{2}-z_{5} \, \mathbf{a}_{3} & = & \left(-x_{5}a-z_{5}c\cos\beta\right) \, \mathbf{\hat{x}}-z_{5}c\sin\beta \, \mathbf{\hat{z}} & \left(4i\right) & \mbox{Ta} \\ \end{array} \]

References

  • D. A. Keszler, P. J. Squattrito, N. E. Brese, J. A. Ibers, M. Shang, and J. Lu, New layered ternary chalcogenides: tantalum palladium sulfide (Ta2PdS6), tantalum palladium selenide (Ta2PdSe6), niobium palladium sulfide (Nb2PdS6), niobium palladium selenide (Nb2PdSe6), Inorg. Chem. 3063–3067 (1985), doi:10.1021/ic00213a038.

Geometry files


Prototype Generator

aflow --proto=AB6C2_mC18_12_a_3i_i --params=

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