TlCo2S2 Structure : A2B2C_tI10_139_d_e_a

Picture of Structure; Click for Big Picture
Prototype : Co2S2Tl
AFLOW prototype label : A2B2C_tI10_139_d_e_a
Strukturbericht designation : None
Pearson symbol : tI10
Space group number : 139
Space group symbol : $I4/mmm$
AFLOW prototype command : aflow --proto=A2B2C_tI10_139_d_e_a
--params=
$a$,$c/a$,$z_{3}$


Other compounds with this structure

  • BaCr2As2, BaFe2As2, BaP2Zn2, BaSr2As2, BiCe2O2, KCo2Se2, TeCe2O2, TlCo2Se2, TlCu2S2, TlCu2Se2, TlCu2Te2, TlFe2S2, TlFe2Se2, TlNi2S2, TlNi2Se2, and Cl(Li0.25Be0.75)2O2

  • This is a ternary form of the $D1_{3}$ (BaAl4) structure. It differs from the ThCr2Si2 structure in that here $c/a > 3$.
  • Other authors designate TlCu2Se2 or Cl(Li0.25Be0.75)2O2 as the prototype for this structure, but (Klepp, 1978) give complete structural information for TlCo2S2, so we use that as the prototype.

Body-centered Tetragonal primitive vectors:

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

Basis vectors:

\[ \begin{array}{ccccccc} & & \mbox{Lattice Coordinates} & & \mbox{Cartesian Coordinates} &\mbox{Wyckoff Position} & \mbox{Atom Type} \\ \mathbf{B}_{1} & = & 0 \, \mathbf{a}_{1} + 0 \, \mathbf{a}_{2} + 0 \, \mathbf{a}_{3} & = & 0 \, \mathbf{\hat{x}} + 0 \, \mathbf{\hat{y}} + 0 \, \mathbf{\hat{z}} & \left(2a\right) & \mbox{Tl} \\ \mathbf{B}_{2} & = & \frac{3}{4} \, \mathbf{a}_{1} + \frac{1}{4} \, \mathbf{a}_{2} + \frac{1}{2} \, \mathbf{a}_{3} & = & \frac{1}{2}a \, \mathbf{\hat{y}} + \frac{1}{4}c \, \mathbf{\hat{z}} & \left(4d\right) & \mbox{Co} \\ \mathbf{B}_{3} & = & \frac{1}{4} \, \mathbf{a}_{1} + \frac{3}{4} \, \mathbf{a}_{2} + \frac{1}{2} \, \mathbf{a}_{3} & = & \frac{1}{2}a \, \mathbf{\hat{x}} + \frac{1}{4}c \, \mathbf{\hat{z}} & \left(4d\right) & \mbox{Co} \\ \mathbf{B}_{4} & = & z_{3} \, \mathbf{a}_{1} + z_{3} \, \mathbf{a}_{2} & = & z_{3}c \, \mathbf{\hat{z}} & \left(4e\right) & \mbox{S} \\ \mathbf{B}_{5} & = & -z_{3} \, \mathbf{a}_{1}-z_{3} \, \mathbf{a}_{2} & = & -z_{3}c \, \mathbf{\hat{z}} & \left(4e\right) & \mbox{S} \\ \end{array} \]

References

  • K. Klepp and H. Boller, Ternäre Thallium–Übergangsmetall–Chalkogenide mit ThCr2Si2–Struktur, Monatshefte für Chemie – Chemical Monthly 109, 1049–1057 (1978), doi:10.1007/BF00913007.

Found in

  • R. Berger and C. F. Van Bruggen, TlCu2Se2: A p–type metal with a layer structure, J. Less–Common Met. 99, 113–123 (1984), doi:10.1016/0022-5088(84)90340-0.

Geometry files


Prototype Generator

aflow --proto=A2B2C_tI10_139_d_e_a --params=

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