Ta2NiSe5 Structure : AB5C2_mC32_15_e_e2f_f

Picture of Structure; Click for Big Picture
Prototype : NiSe5Ta2
AFLOW prototype label : AB5C2_mC32_15_e_e2f_f
Strukturbericht designation : None
Pearson symbol : mC32
Space group number : 15
Space group symbol : $C2/c$
AFLOW prototype command : aflow --proto=AB5C2_mC32_15_e_e2f_f
--params=
$a$,$b/a$,$c/a$,$\beta$,$y_{1}$,$y_{2}$,$x_{3}$,$y_{3}$,$z_{3}$,$x_{4}$,$y_{4}$,$z_{4}$,$x_{5}$,$y_{5}$,$z_{5}$


  • Above 328 K this transforms into the Ta2NiS5 structure.
  • When $\beta=90°$, $x_{3} = 1/2$, and $x_{4} = x_{5} = 0$, this becomes the Ta2NiS5 structure.

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} & = & -y_{1} \, \mathbf{a}_{1} + y_{1} \, \mathbf{a}_{2} + \frac{1}{4} \, \mathbf{a}_{3} & = & \frac{1}{4}c\cos\beta \, \mathbf{\hat{x}} + y_{1}b \, \mathbf{\hat{y}} + \frac{1}{4}c\sin\beta \, \mathbf{\hat{z}} & \left(4e\right) & \mbox{Ni} \\ \mathbf{B}_{2} & = & y_{1} \, \mathbf{a}_{1}-y_{1} \, \mathbf{a}_{2} + \frac{3}{4} \, \mathbf{a}_{3} & = & \frac{3}{4}c\cos\beta \, \mathbf{\hat{x}}-y_{1}b \, \mathbf{\hat{y}} + \frac{3}{4}c\sin\beta \, \mathbf{\hat{z}} & \left(4e\right) & \mbox{Ni} \\ \mathbf{B}_{3} & = & -y_{2} \, \mathbf{a}_{1} + y_{2} \, \mathbf{a}_{2} + \frac{1}{4} \, \mathbf{a}_{3} & = & \frac{1}{4}c\cos\beta \, \mathbf{\hat{x}} + y_{2}b \, \mathbf{\hat{y}} + \frac{1}{4}c\sin\beta \, \mathbf{\hat{z}} & \left(4e\right) & \mbox{Se I} \\ \mathbf{B}_{4} & = & y_{2} \, \mathbf{a}_{1}-y_{2} \, \mathbf{a}_{2} + \frac{3}{4} \, \mathbf{a}_{3} & = & \frac{3}{4}c\cos\beta \, \mathbf{\hat{x}}-y_{2}b \, \mathbf{\hat{y}} + \frac{3}{4}c\sin\beta \, \mathbf{\hat{z}} & \left(4e\right) & \mbox{Se I} \\ \mathbf{B}_{5} & = & \left(x_{3}-y_{3}\right) \, \mathbf{a}_{1} + \left(x_{3}+y_{3}\right) \, \mathbf{a}_{2} + z_{3} \, \mathbf{a}_{3} & = & \left(x_{3}a+z_{3}c\cos\beta\right) \, \mathbf{\hat{x}} + y_{3}b \, \mathbf{\hat{y}} + z_{3}c\sin\beta \, \mathbf{\hat{z}} & \left(8f\right) & \mbox{Se II} \\ \mathbf{B}_{6} & = & \left(-x_{3}-y_{3}\right) \, \mathbf{a}_{1} + \left(-x_{3}+y_{3}\right) \, \mathbf{a}_{2} + \left(\frac{1}{2} - z_{3}\right) \, \mathbf{a}_{3} & = & \left(\frac{1}{2}c\cos\beta - x_{3}a - z_{3}c\cos\beta\right) \, \mathbf{\hat{x}} + y_{3}b \, \mathbf{\hat{y}} + \left(\frac{1}{2}-z_{3}\right)c\sin\beta \, \mathbf{\hat{z}} & \left(8f\right) & \mbox{Se II} \\ \mathbf{B}_{7} & = & \left(-x_{3}+y_{3}\right) \, \mathbf{a}_{1} + \left(-x_{3}-y_{3}\right) \, \mathbf{a}_{2}-z_{3} \, \mathbf{a}_{3} & = & \left(-x_{3}a-z_{3}c\cos\beta\right) \, \mathbf{\hat{x}}-y_{3}b \, \mathbf{\hat{y}}-z_{3}c\sin\beta \, \mathbf{\hat{z}} & \left(8f\right) & \mbox{Se II} \\ \mathbf{B}_{8} & = & \left(x_{3}+y_{3}\right) \, \mathbf{a}_{1} + \left(x_{3}-y_{3}\right) \, \mathbf{a}_{2} + \left(\frac{1}{2} +z_{3}\right) \, \mathbf{a}_{3} & = & \left(\frac{1}{2}c\cos\beta +x_{3}a + z_{3}c\cos\beta\right) \, \mathbf{\hat{x}}-y_{3}b \, \mathbf{\hat{y}} + \left(\frac{1}{2} +z_{3}\right)c\sin\beta \, \mathbf{\hat{z}} & \left(8f\right) & \mbox{Se II} \\ \mathbf{B}_{9} & = & \left(x_{4}-y_{4}\right) \, \mathbf{a}_{1} + \left(x_{4}+y_{4}\right) \, \mathbf{a}_{2} + z_{4} \, \mathbf{a}_{3} & = & \left(x_{4}a+z_{4}c\cos\beta\right) \, \mathbf{\hat{x}} + y_{4}b \, \mathbf{\hat{y}} + z_{4}c\sin\beta \, \mathbf{\hat{z}} & \left(8f\right) & \mbox{Se III} \\ \mathbf{B}_{10} & = & \left(-x_{4}-y_{4}\right) \, \mathbf{a}_{1} + \left(-x_{4}+y_{4}\right) \, \mathbf{a}_{2} + \left(\frac{1}{2} - z_{4}\right) \, \mathbf{a}_{3} & = & \left(\frac{1}{2}c\cos\beta - x_{4}a - z_{4}c\cos\beta\right) \, \mathbf{\hat{x}} + y_{4}b \, \mathbf{\hat{y}} + \left(\frac{1}{2}-z_{4}\right)c\sin\beta \, \mathbf{\hat{z}} & \left(8f\right) & \mbox{Se III} \\ \mathbf{B}_{11} & = & \left(-x_{4}+y_{4}\right) \, \mathbf{a}_{1} + \left(-x_{4}-y_{4}\right) \, \mathbf{a}_{2}-z_{4} \, \mathbf{a}_{3} & = & \left(-x_{4}a-z_{4}c\cos\beta\right) \, \mathbf{\hat{x}}-y_{4}b \, \mathbf{\hat{y}}-z_{4}c\sin\beta \, \mathbf{\hat{z}} & \left(8f\right) & \mbox{Se III} \\ \mathbf{B}_{12} & = & \left(x_{4}+y_{4}\right) \, \mathbf{a}_{1} + \left(x_{4}-y_{4}\right) \, \mathbf{a}_{2} + \left(\frac{1}{2} +z_{4}\right) \, \mathbf{a}_{3} & = & \left(\frac{1}{2}c\cos\beta +x_{4}a + z_{4}c\cos\beta\right) \, \mathbf{\hat{x}}-y_{4}b \, \mathbf{\hat{y}} + \left(\frac{1}{2} +z_{4}\right)c\sin\beta \, \mathbf{\hat{z}} & \left(8f\right) & \mbox{Se III} \\ \mathbf{B}_{13} & = & \left(x_{5}-y_{5}\right) \, \mathbf{a}_{1} + \left(x_{5}+y_{5}\right) \, \mathbf{a}_{2} + z_{5} \, \mathbf{a}_{3} & = & \left(x_{5}a+z_{5}c\cos\beta\right) \, \mathbf{\hat{x}} + y_{5}b \, \mathbf{\hat{y}} + z_{5}c\sin\beta \, \mathbf{\hat{z}} & \left(8f\right) & \mbox{Ta} \\ \mathbf{B}_{14} & = & \left(-x_{5}-y_{5}\right) \, \mathbf{a}_{1} + \left(-x_{5}+y_{5}\right) \, \mathbf{a}_{2} + \left(\frac{1}{2} - z_{5}\right) \, \mathbf{a}_{3} & = & \left(\frac{1}{2}c\cos\beta - x_{5}a - z_{5}c\cos\beta\right) \, \mathbf{\hat{x}} + y_{5}b \, \mathbf{\hat{y}} + \left(\frac{1}{2}-z_{5}\right)c\sin\beta \, \mathbf{\hat{z}} & \left(8f\right) & \mbox{Ta} \\ \mathbf{B}_{15} & = & \left(-x_{5}+y_{5}\right) \, \mathbf{a}_{1} + \left(-x_{5}-y_{5}\right) \, \mathbf{a}_{2}-z_{5} \, \mathbf{a}_{3} & = & \left(-x_{5}a-z_{5}c\cos\beta\right) \, \mathbf{\hat{x}}-y_{5}b \, \mathbf{\hat{y}}-z_{5}c\sin\beta \, \mathbf{\hat{z}} & \left(8f\right) & \mbox{Ta} \\ \mathbf{B}_{16} & = & \left(x_{5}+y_{5}\right) \, \mathbf{a}_{1} + \left(x_{5}-y_{5}\right) \, \mathbf{a}_{2} + \left(\frac{1}{2} +z_{5}\right) \, \mathbf{a}_{3} & = & \left(\frac{1}{2}c\cos\beta +x_{5}a + z_{5}c\cos\beta\right) \, \mathbf{\hat{x}}-y_{5}b \, \mathbf{\hat{y}} + \left(\frac{1}{2} +z_{5}\right)c\sin\beta \, \mathbf{\hat{z}} & \left(8f\right) & \mbox{Ta} \\ \end{array} \]

References

  • S. A. Sunshine and J. A. Ibers, Structure and physical properties of the new layered ternary chalcogenides tantalum nickel sulfide (Ta2NiS5) and tantalum nickel selenide (Ta2NiSe5), Inorg. Chem. 24, 3611–3614 (1985), doi:10.1021/ic00216a027.

Found in

  • F. J. Di Salvo, C. H. Chen, R. M. Fleming, J. V. Waszczak, R. G. Dunn, S. A. Sunshine, and J. A. Ibers, Physical and structural properties of the new layered compounds Ta2NiS5 and Ta2NiSe5, J. Less–Common Met. 116, 51–61 (1986), doi:10.1016/0022-5088(86)90216-X.

Geometry files


Prototype Generator

aflow --proto=AB5C2_mC32_15_e_e2f_f --params=

Species:

Running:

Output: