Encyclopedia of Crystallographic Prototypes

AFLOW Prototype: AB_oI8_71_g_i

  • M. J. Mehl, D. Hicks, C. Toher, O. Levy, R. M. Hanson, G. L. W. Hart, and S. Curtarolo, The AFLOW Library of Crystallographic Prototypes: Part 1, Comp. Mat. Sci. 136, S1-S828 (2017). (doi=10.1016/j.commatsci.2017.01.017)
  • D. Hicks, M. J. Mehl, E. Gossett, C. Toher, O. Levy, R. M. Hanson, G. L. W. Hart, and S. Curtarolo, The AFLOW Library of Crystallographic Prototypes: Part 2, Comp. Mat. Sci. 161, S1-S1011 (2019). (doi=10.1016/j.commatsci.2018.10.043)
  • D. Hicks, M.J. Mehl, M. Esters, C. Oses, O. Levy, G.L.W. Hart, C. Toher, and S. Curtarolo, The AFLOW Library of Crystallographic Prototypes: Part 3, Comp. Mat. Sci. 199, 110450 (2021). (doi=10.1016/j.commatsci.2021.110450)

CsO Structure : AB_oI8_71_g_i

Picture of Structure; Click for Big Picture
Prototype : CsO
AFLOW prototype label : AB_oI8_71_g_i
Strukturbericht designation : None
Pearson symbol : oI8
Space group number : 71
Space group symbol : $Immm$
AFLOW prototype command : aflow --proto=AB_oI8_71_g_i
--params=
$a$,$b/a$,$c/a$,$y_{1}$,$z_{2}$


  • (Massalski, 1990) credits the discovery of this structure to (Rengade, 1909), but we have been unable to obtain a copy of this reference. (Downs, 2003) quotes (Wyckoff, 1963) giving an $Immm$–oI8 structure for CsO. Since this is the same space group and Pearson symbol as found in Massalski, we use Wyckoff's data.

Body-centered Orthorhombic primitive vectors:

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

Basis vectors:

\[ \begin{array}{ccccccc} & & \text{Lattice Coordinates} & & \text{Cartesian Coordinates} &\text{Wyckoff Position} & \text{Atom Type} \\ \mathbf{B}_{1} & = & y_{1} \, \mathbf{a}_{1} + y_{1} \, \mathbf{a}_{3} & = & y_{1}b \, \mathbf{\hat{y}} & \left(4g\right) & \text{Cs} \\ \mathbf{B}_{2} & = & -y_{1} \, \mathbf{a}_{1}-y_{1} \, \mathbf{a}_{3} & = & -y_{1}b \, \mathbf{\hat{y}} & \left(4g\right) & \text{Cs} \\ \mathbf{B}_{3} & = & z_{2} \, \mathbf{a}_{1} + z_{2} \, \mathbf{a}_{2} & = & z_{2}c \, \mathbf{\hat{z}} & \left(4i\right) & \text{O} \\ \mathbf{B}_{4} & = & -z_{2} \, \mathbf{a}_{1}-z_{2} \, \mathbf{a}_{2} & = & -z_{2}c \, \mathbf{\hat{z}} & \left(4i\right) & \text{O} \\ \end{array} \]

References

  • M. E. Rengade, Sur les Sous–Oxydes de Caesium, C. R. Acad. Sci. C 148, 1199–1202 (1909).

Found in

  • T. B. Massalski, H. Okamoto, P. R. Subramanian, and L. Kacprzak, eds., Binary Alloy Phase Diagrams, vol. 2 (ASM International, Materials Park, Ohio, USA, 1990), 2nd edn. Cd–Ce to Hf–Rb.
  • R. T. Downs and M. Hall–Wallace, The American Mineralogist Crystal Structure Database, Am. Mineral. 88, 247–250 (2003).
  • R. W. G. Wyckoff, Crystal Structures, vol. 1 (Interscience Publishers, New York, 1963), second edn.

Geometry files


Prototype Generator

aflow --proto=AB_oI8_71_g_i --params=

Species:

Running:

Output: