Encyclopedia of Crystallographic Prototypes

AFLOW Prototype: A2B12C6D_hP21_150_d_2g_ef_a

  • 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)

SrCl2·(H2O)6 Structure : A2B12C6D_hP21_150_d_2g_ef_a

Picture of Structure; Click for Big Picture
Prototype : Cl2H12O6Sr
AFLOW prototype label : A2B12C6D_hP21_150_d_2g_ef_a
Strukturbericht designation : None
Pearson symbol : hP21
Space group number : 150
Space group symbol : $P321$
AFLOW prototype command : aflow --proto=A2B12C6D_hP21_150_d_2g_ef_a
--params=$a$,$c/a$,$z_{2}$,$x_{3}$,$x_{4}$,$x_{5}$,$y_{5}$,$z_{5}$,$x_{6}$,$y_{6}$,$z_{6}$
View the structure from several different perspectives
View the primitive and conventional cell

Other compounds with this structure

  • CaCl2 · (H2O)6 and CaBr2 · (H2O)6
  • This is a redetermination of the $I1_{3}$ structure. In addition to locating the hydrogen atoms in the water molecule, (Agron, 1986) show that the space group is $P321$ #150, not $P\overline{3}$ #147.

Trigonal Hexagonal primitive vectors:

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

Basis vectors:

\[ \begin{array}{ccccccc} & & \text{Lattice Coordinates} & & \text{Cartesian Coordinates} &\text{Wyckoff Position} & \text{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) & \text{Sr} \\ \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) & \text{Cl} \\ \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) & \text{Cl} \\ \mathbf{B}_{4} & = & x_{3} \, \mathbf{a}_{1} & = & \frac{1}{2}x_{3}a \, \mathbf{\hat{x}}-\frac{\sqrt{3}}{2}x_{3}a \, \mathbf{\hat{y}} & \left(3e\right) & \text{O I} \\ \mathbf{B}_{5} & = & x_{3} \, \mathbf{a}_{2} & = & \frac{1}{2}x_{3}a \, \mathbf{\hat{x}} + \frac{\sqrt{3}}{2}x_{3}a \, \mathbf{\hat{y}} & \left(3e\right) & \text{O I} \\ \mathbf{B}_{6} & = & -x_{3} \, \mathbf{a}_{1}-x_{3} \, \mathbf{a}_{2} & = & -x_{3}a \, \mathbf{\hat{x}} & \left(3e\right) & \text{O I} \\ \mathbf{B}_{7} & = & x_{4} \, \mathbf{a}_{1} + \frac{1}{2} \, \mathbf{a}_{3} & = & \frac{1}{2}x_{4}a \, \mathbf{\hat{x}}-\frac{\sqrt{3}}{2}x_{4}a \, \mathbf{\hat{y}} + \frac{1}{2}c \, \mathbf{\hat{z}} & \left(3f\right) & \text{O II} \\ \mathbf{B}_{8} & = & x_{4} \, \mathbf{a}_{2} + \frac{1}{2} \, \mathbf{a}_{3} & = & \frac{1}{2}x_{4}a \, \mathbf{\hat{x}} + \frac{\sqrt{3}}{2}x_{4}a \, \mathbf{\hat{y}} + \frac{1}{2}c \, \mathbf{\hat{z}} & \left(3f\right) & \text{O II} \\ \mathbf{B}_{9} & = & -x_{4} \, \mathbf{a}_{1}-x_{4} \, \mathbf{a}_{2} + \frac{1}{2} \, \mathbf{a}_{3} & = & -x_{4}a \, \mathbf{\hat{x}} + \frac{1}{2}c \, \mathbf{\hat{z}} & \left(3f\right) & \text{O II} \\ \mathbf{B}_{10} & = & x_{5} \, \mathbf{a}_{1} + y_{5} \, \mathbf{a}_{2} + z_{5} \, \mathbf{a}_{3} & = & \frac{1}{2}\left(x_{5}+y_{5}\right)a \, \mathbf{\hat{x}} + \frac{\sqrt{3}}{2}\left(-x_{5}+y_{5}\right)a \, \mathbf{\hat{y}} + z_{5}c \, \mathbf{\hat{z}} & \left(6g\right) & \text{H I} \\ \mathbf{B}_{11} & = & -y_{5} \, \mathbf{a}_{1} + \left(x_{5}-y_{5}\right) \, \mathbf{a}_{2} + z_{5} \, \mathbf{a}_{3} & = & \left(\frac{1}{2}x_{5}-y_{5}\right)a \, \mathbf{\hat{x}} + \frac{\sqrt{3}}{2}x_{5}a \, \mathbf{\hat{y}} + z_{5}c \, \mathbf{\hat{z}} & \left(6g\right) & \text{H I} \\ \mathbf{B}_{12} & = & \left(-x_{5}+y_{5}\right) \, \mathbf{a}_{1}-x_{5} \, \mathbf{a}_{2} + z_{5} \, \mathbf{a}_{3} & = & \left(-x_{5}+\frac{1}{2}y_{5}\right)a \, \mathbf{\hat{x}}-\frac{\sqrt{3}}{2}y_{5}a \, \mathbf{\hat{y}} + z_{5}c \, \mathbf{\hat{z}} & \left(6g\right) & \text{H I} \\ \mathbf{B}_{13} & = & y_{5} \, \mathbf{a}_{1} + x_{5} \, \mathbf{a}_{2}-z_{5} \, \mathbf{a}_{3} & = & \frac{1}{2}\left(x_{5}+y_{5}\right)a \, \mathbf{\hat{x}} + \frac{\sqrt{3}}{2}\left(x_{5}-y_{5}\right)a \, \mathbf{\hat{y}}-z_{5}c \, \mathbf{\hat{z}} & \left(6g\right) & \text{H I} \\ \mathbf{B}_{14} & = & \left(x_{5}-y_{5}\right) \, \mathbf{a}_{1}-y_{5} \, \mathbf{a}_{2}-z_{5} \, \mathbf{a}_{3} & = & \left(\frac{1}{2}x_{5}-y_{5}\right)a \, \mathbf{\hat{x}}-\frac{\sqrt{3}}{2}x_{5}a \, \mathbf{\hat{y}}-z_{5}c \, \mathbf{\hat{z}} & \left(6g\right) & \text{H I} \\ \mathbf{B}_{15} & = & -x_{5} \, \mathbf{a}_{1} + \left(-x_{5}+y_{5}\right) \, \mathbf{a}_{2}-z_{5} \, \mathbf{a}_{3} & = & \left(-x_{5}+\frac{1}{2}y_{5}\right)a \, \mathbf{\hat{x}} + \frac{\sqrt{3}}{2}y_{5}a \, \mathbf{\hat{y}}-z_{5}c \, \mathbf{\hat{z}} & \left(6g\right) & \text{H I} \\ \mathbf{B}_{16} & = & x_{6} \, \mathbf{a}_{1} + y_{6} \, \mathbf{a}_{2} + z_{6} \, \mathbf{a}_{3} & = & \frac{1}{2}\left(x_{6}+y_{6}\right)a \, \mathbf{\hat{x}} + \frac{\sqrt{3}}{2}\left(-x_{6}+y_{6}\right)a \, \mathbf{\hat{y}} + z_{6}c \, \mathbf{\hat{z}} & \left(6g\right) & \text{H II} \\ \mathbf{B}_{17} & = & -y_{6} \, \mathbf{a}_{1} + \left(x_{6}-y_{6}\right) \, \mathbf{a}_{2} + z_{6} \, \mathbf{a}_{3} & = & \left(\frac{1}{2}x_{6}-y_{6}\right)a \, \mathbf{\hat{x}} + \frac{\sqrt{3}}{2}x_{6}a \, \mathbf{\hat{y}} + z_{6}c \, \mathbf{\hat{z}} & \left(6g\right) & \text{H II} \\ \mathbf{B}_{18} & = & \left(-x_{6}+y_{6}\right) \, \mathbf{a}_{1}-x_{6} \, \mathbf{a}_{2} + z_{6} \, \mathbf{a}_{3} & = & \left(-x_{6}+\frac{1}{2}y_{6}\right)a \, \mathbf{\hat{x}}-\frac{\sqrt{3}}{2}y_{6}a \, \mathbf{\hat{y}} + z_{6}c \, \mathbf{\hat{z}} & \left(6g\right) & \text{H II} \\ \mathbf{B}_{19} & = & y_{6} \, \mathbf{a}_{1} + x_{6} \, \mathbf{a}_{2}-z_{6} \, \mathbf{a}_{3} & = & \frac{1}{2}\left(x_{6}+y_{6}\right)a \, \mathbf{\hat{x}} + \frac{\sqrt{3}}{2}\left(x_{6}-y_{6}\right)a \, \mathbf{\hat{y}}-z_{6}c \, \mathbf{\hat{z}} & \left(6g\right) & \text{H II} \\ \mathbf{B}_{20} & = & \left(x_{6}-y_{6}\right) \, \mathbf{a}_{1}-y_{6} \, \mathbf{a}_{2}-z_{6} \, \mathbf{a}_{3} & = & \left(\frac{1}{2}x_{6}-y_{6}\right)a \, \mathbf{\hat{x}}-\frac{\sqrt{3}}{2}x_{6}a \, \mathbf{\hat{y}}-z_{6}c \, \mathbf{\hat{z}} & \left(6g\right) & \text{H II} \\ \mathbf{B}_{21} & = & -x_{6} \, \mathbf{a}_{1} + \left(-x_{6}+y_{6}\right) \, \mathbf{a}_{2}-z_{6} \, \mathbf{a}_{3} & = & \left(-x_{6}+\frac{1}{2}y_{6}\right)a \, \mathbf{\hat{x}} + \frac{\sqrt{3}}{2}y_{6}a \, \mathbf{\hat{y}}-z_{6}c \, \mathbf{\hat{z}} & \left(6g\right) & \text{H II} \\ \end{array} \]

References

  • P. A. Agron and W. R. Busing, Calcium and strontium dichloride hexahydrates by neutron diffraction, Acta Crystallogr. C 42, 141–143 (1986), doi:10.1107/S0108270186097007.

Found in

  • P. Villars (Chief Editor), PAULING FILE (2016). In: Inorganic Solid Phases, SpringerMaterials (online database), Springer, Heidelberg SpringerMaterials.

Geometry files

Prototype Generator

aflow --proto=A2B12C6D_hP21_150_d_2g_ef_a --params=

Species:

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