Ce2O2S Structure : A2B2C_hP5_164_d_d_a

Picture of Structure; Click for Big Picture
Prototype : Ce2O2S
AFLOW prototype label : A2B2C_hP5_164_d_d_a
Strukturbericht designation : None
Pearson symbol : hP5
Space group number : 164
Space group symbol : $P\bar{3}m1$
AFLOW prototype command : aflow --proto=A2B2C_hP5_164_d_d_a
--params=
$a$,$c/a$,$z_{2}$,$z_{3}$


Other compounds with this structure

  • Ce2O2S, Ce2Se2S, La2O2S, Pu2O2S, CeCuZnP2, DyCuZnP2, ErCuZnP2, GdCuZnP2, HoCuZnP2, LaCuZnP2, LuCuZnP2, NdCuZnP2, PrCuZnP2, ScCuZnP2, SmCuZnP2, TbCuZnP2, TmCuZnP2, YCuZnP2, YbCuZnP2, CaAl2Si2, CaAs2Bi2, CaAs2Mn2, CaAs2P2, CaAs2Sb2, CaBi2Mn2, SrAs2Mn2, SrAs2P2, SrAs2Sb2, and YbMnCuP2

  • This is the ternary form of the $D5_{2}$ La2O3 structure and the $D5_{13}$ Al3Ni2 structure. We have separated it from the parents because of the large number of compounds involved.
  • Authors after (Zachariasen, 1949) often use CaAl2Si2 as the prototype for this structure.

Trigonal Hexagonal primitive vectors:

\[ \begin{array}{ccc} \mathbf{a}_1 & = & \frac12 \, a \, \mathbf{\hat{x}} - \frac{\sqrt3}2 \, a \, \mathbf{\hat{y}} \\ \mathbf{a}_2 & = & \frac12 \, a \, \mathbf{\hat{x}} + \frac{\sqrt3}2 \, a \, \mathbf{\hat{y}} \\ \mathbf{a}_3 & = & c \, \mathbf{\hat{z}} \\ \end{array} \]

Basis vectors:

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

References

  • W. H. Zachariasen, Crystal chemical studies of the $5f$–series of elements. VII. The crystal structure of Ce2O2S, La2O2S and Pu2O2S, Acta Cryst. 2, 60–62 (1949), doi:10.1107/S0365110X49000138.

Geometry files


Prototype Generator

aflow --proto=A2B2C_hP5_164_d_d_a --params=

Species:

Running:

Output: