Encyclopedia of Crystallographic Prototypes

AFLOW Prototype: A2B5C2_mP18_11_2e_e2f_2e

  • 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)

K2S2O5 ($K0_{1}$) Structure : A2B5C2_mP18_11_2e_e2f_2e

Picture of Structure; Click for Big Picture
Prototype : K2O5S2
AFLOW prototype label : A2B5C2_mP18_11_2e_e2f_2e
Strukturbericht designation : $K0_{1}$
Pearson symbol : mP18
Space group number : 11
Space group symbol : $P2_{1}/m$
AFLOW prototype command : aflow --proto=A2B5C2_mP18_11_2e_e2f_2e
--params=
$a$,$b/a$,$c/a$,$\beta$,$x_{1}$,$z_{1}$,$x_{2}$,$z_{2}$,$x_{3}$,$z_{3}$,$x_{4}$,$z_{4}$,$x_{5}$,$z_{5}$,$x_{6}$,$y_{6}$,$z_{6}$,$x_{7}$,$y_{7}$,$z_{7}$


Other compounds with this structure

  • K2S2P5 and (NH4)2S2P5

Simple Monoclinic primitive vectors:

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

Basis vectors:

\[ \begin{array}{ccccccc} & & \text{Lattice Coordinates} & & \text{Cartesian Coordinates} &\text{Wyckoff Position} & \text{Atom Type} \\ \mathbf{B}_{1} & = & x_{1} \, \mathbf{a}_{1} + \frac{1}{4} \, \mathbf{a}_{2} + z_{1} \, \mathbf{a}_{3} & = & \left(x_{1}a+z_{1}c\cos\beta\right) \, \mathbf{\hat{x}} + \frac{1}{4}b \, \mathbf{\hat{y}} + z_{1}c\sin\beta \, \mathbf{\hat{z}} & \left(2e\right) & \text{K I} \\ \mathbf{B}_{2} & = & -x_{1} \, \mathbf{a}_{1} + \frac{3}{4} \, \mathbf{a}_{2}-z_{1} \, \mathbf{a}_{3} & = & \left(-x_{1}a-z_{1}c\cos\beta\right) \, \mathbf{\hat{x}} + \frac{3}{4}b \, \mathbf{\hat{y}}-z_{1}c\sin\beta \, \mathbf{\hat{z}} & \left(2e\right) & \text{K I} \\ \mathbf{B}_{3} & = & x_{2} \, \mathbf{a}_{1} + \frac{1}{4} \, \mathbf{a}_{2} + z_{2} \, \mathbf{a}_{3} & = & \left(x_{2}a+z_{2}c\cos\beta\right) \, \mathbf{\hat{x}} + \frac{1}{4}b \, \mathbf{\hat{y}} + z_{2}c\sin\beta \, \mathbf{\hat{z}} & \left(2e\right) & \text{K II} \\ \mathbf{B}_{4} & = & -x_{2} \, \mathbf{a}_{1} + \frac{3}{4} \, \mathbf{a}_{2}-z_{2} \, \mathbf{a}_{3} & = & \left(-x_{2}a-z_{2}c\cos\beta\right) \, \mathbf{\hat{x}} + \frac{3}{4}b \, \mathbf{\hat{y}}-z_{2}c\sin\beta \, \mathbf{\hat{z}} & \left(2e\right) & \text{K II} \\ \mathbf{B}_{5} & = & x_{3} \, \mathbf{a}_{1} + \frac{1}{4} \, \mathbf{a}_{2} + z_{3} \, \mathbf{a}_{3} & = & \left(x_{3}a+z_{3}c\cos\beta\right) \, \mathbf{\hat{x}} + \frac{1}{4}b \, \mathbf{\hat{y}} + z_{3}c\sin\beta \, \mathbf{\hat{z}} & \left(2e\right) & \text{O I} \\ \mathbf{B}_{6} & = & -x_{3} \, \mathbf{a}_{1} + \frac{3}{4} \, \mathbf{a}_{2}-z_{3} \, \mathbf{a}_{3} & = & \left(-x_{3}a-z_{3}c\cos\beta\right) \, \mathbf{\hat{x}} + \frac{3}{4}b \, \mathbf{\hat{y}}-z_{3}c\sin\beta \, \mathbf{\hat{z}} & \left(2e\right) & \text{O I} \\ \mathbf{B}_{7} & = & x_{4} \, \mathbf{a}_{1} + \frac{1}{4} \, \mathbf{a}_{2} + z_{4} \, \mathbf{a}_{3} & = & \left(x_{4}a+z_{4}c\cos\beta\right) \, \mathbf{\hat{x}} + \frac{1}{4}b \, \mathbf{\hat{y}} + z_{4}c\sin\beta \, \mathbf{\hat{z}} & \left(2e\right) & \text{S I} \\ \mathbf{B}_{8} & = & -x_{4} \, \mathbf{a}_{1} + \frac{3}{4} \, \mathbf{a}_{2}-z_{4} \, \mathbf{a}_{3} & = & \left(-x_{4}a-z_{4}c\cos\beta\right) \, \mathbf{\hat{x}} + \frac{3}{4}b \, \mathbf{\hat{y}}-z_{4}c\sin\beta \, \mathbf{\hat{z}} & \left(2e\right) & \text{S I} \\ \mathbf{B}_{9} & = & x_{5} \, \mathbf{a}_{1} + \frac{1}{4} \, \mathbf{a}_{2} + z_{5} \, \mathbf{a}_{3} & = & \left(x_{5}a+z_{5}c\cos\beta\right) \, \mathbf{\hat{x}} + \frac{1}{4}b \, \mathbf{\hat{y}} + z_{5}c\sin\beta \, \mathbf{\hat{z}} & \left(2e\right) & \text{S II} \\ \mathbf{B}_{10} & = & -x_{5} \, \mathbf{a}_{1} + \frac{3}{4} \, \mathbf{a}_{2}-z_{5} \, \mathbf{a}_{3} & = & \left(-x_{5}a-z_{5}c\cos\beta\right) \, \mathbf{\hat{x}} + \frac{3}{4}b \, \mathbf{\hat{y}}-z_{5}c\sin\beta \, \mathbf{\hat{z}} & \left(2e\right) & \text{S II} \\ \mathbf{B}_{11} & = & x_{6} \, \mathbf{a}_{1} + y_{6} \, \mathbf{a}_{2} + z_{6} \, \mathbf{a}_{3} & = & \left(x_{6}a+z_{6}c\cos\beta\right) \, \mathbf{\hat{x}} + y_{6}b \, \mathbf{\hat{y}} + z_{6}c\sin\beta \, \mathbf{\hat{z}} & \left(4f\right) & \text{O II} \\ \mathbf{B}_{12} & = & -x_{6} \, \mathbf{a}_{1} + \left(\frac{1}{2} +y_{6}\right) \, \mathbf{a}_{2}-z_{6} \, \mathbf{a}_{3} & = & \left(-x_{6}a-z_{6}c\cos\beta\right) \, \mathbf{\hat{x}} + \left(\frac{1}{2} +y_{6}\right)b \, \mathbf{\hat{y}}-z_{6}c\sin\beta \, \mathbf{\hat{z}} & \left(4f\right) & \text{O II} \\ \mathbf{B}_{13} & = & -x_{6} \, \mathbf{a}_{1}-y_{6} \, \mathbf{a}_{2}-z_{6} \, \mathbf{a}_{3} & = & \left(-x_{6}a-z_{6}c\cos\beta\right) \, \mathbf{\hat{x}}-y_{6}b \, \mathbf{\hat{y}}-z_{6}c\sin\beta \, \mathbf{\hat{z}} & \left(4f\right) & \text{O II} \\ \mathbf{B}_{14} & = & x_{6} \, \mathbf{a}_{1} + \left(\frac{1}{2} - y_{6}\right) \, \mathbf{a}_{2} + z_{6} \, \mathbf{a}_{3} & = & \left(x_{6}a+z_{6}c\cos\beta\right) \, \mathbf{\hat{x}} + \left(\frac{1}{2}-y_{6}\right)b \, \mathbf{\hat{y}} + z_{6}c\sin\beta \, \mathbf{\hat{z}} & \left(4f\right) & \text{O II} \\ \mathbf{B}_{15} & = & x_{7} \, \mathbf{a}_{1} + y_{7} \, \mathbf{a}_{2} + z_{7} \, \mathbf{a}_{3} & = & \left(x_{7}a+z_{7}c\cos\beta\right) \, \mathbf{\hat{x}} + y_{7}b \, \mathbf{\hat{y}} + z_{7}c\sin\beta \, \mathbf{\hat{z}} & \left(4f\right) & \text{O III} \\ \mathbf{B}_{16} & = & -x_{7} \, \mathbf{a}_{1} + \left(\frac{1}{2} +y_{7}\right) \, \mathbf{a}_{2}-z_{7} \, \mathbf{a}_{3} & = & \left(-x_{7}a-z_{7}c\cos\beta\right) \, \mathbf{\hat{x}} + \left(\frac{1}{2} +y_{7}\right)b \, \mathbf{\hat{y}}-z_{7}c\sin\beta \, \mathbf{\hat{z}} & \left(4f\right) & \text{O III} \\ \mathbf{B}_{17} & = & -x_{7} \, \mathbf{a}_{1}-y_{7} \, \mathbf{a}_{2}-z_{7} \, \mathbf{a}_{3} & = & \left(-x_{7}a-z_{7}c\cos\beta\right) \, \mathbf{\hat{x}}-y_{7}b \, \mathbf{\hat{y}}-z_{7}c\sin\beta \, \mathbf{\hat{z}} & \left(4f\right) & \text{O III} \\ \mathbf{B}_{18} & = & x_{7} \, \mathbf{a}_{1} + \left(\frac{1}{2} - y_{7}\right) \, \mathbf{a}_{2} + z_{7} \, \mathbf{a}_{3} & = & \left(x_{7}a+z_{7}c\cos\beta\right) \, \mathbf{\hat{x}} + \left(\frac{1}{2}-y_{7}\right)b \, \mathbf{\hat{y}} + z_{7}c\sin\beta \, \mathbf{\hat{z}} & \left(4f\right) & \text{O III} \\ \end{array} \]

References

  • I.–C. Chen and Y. Wang, Reinvestigation of potassium pyrosulfite, K2S2O5, Acta Crystallogr. C 40, 1780–1781 (1984), doi:10.1107/S0108270184009525.

Geometry files


Prototype Generator

aflow --proto=A2B5C2_mP18_11_2e_e2f_2e --params=

Species:

Running:

Output: