Encyclopedia of Crystallographic Prototypes

AFLOW Prototype: AB4C24D12_tI82_87_a_h_2h2i_hi

  • 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)

Marialite Scapolite [Na4Cl(AlSi3)3O24, $S6_{4}$] Structure : AB4C24D12_tI82_87_a_h_2h2i_hi

Picture of Structure; Click for Big Picture
Prototype : ClNa4O24(Al3Si9)
AFLOW prototype label : AB4C24D12_tI82_87_a_h_2h2i_hi
Strukturbericht designation : $S6_{4}$
Pearson symbol : tI82
Space group number : 87
Space group symbol : $I4/m$
AFLOW prototype command : aflow --proto=AB4C24D12_tI82_87_a_h_2h2i_hi
--params=
$a$,$c/a$,$x_{2}$,$y_{2}$,$x_{3}$,$y_{3}$,$x_{4}$,$y_{4}$,$x_{5}$,$y_{5}$,$x_{6}$,$y_{6}$,$z_{6}$,$x_{7}$,$y_{7}$,$z_{7}$,$x_{8}$,$y_{8}$,$z_{8}$


  • (Papike, 1965) found that the composition of the Si–II ($16i$) site was actually Al0.458Si0.542. This is richer in aluminum than assumed by Pauling, who gave the total aluminum/silicon composition as AlSi3 (Pauling, 1930). If we assume that the Si–I ($8h$) site is only filled by silicon atoms, then Pauling's composition for the Si–II site is Al0.375Si0.625. The name marialite scapolite distinguishes this from meionite scapolite, which replaces the sodium atoms by calcium but also includes SiO4 and CO3, which replace the chlorine atoms. According to Pauling, The minerals of the scapolite group can be considered as solid solution of two end–members, marialite, Na4Al3Si9O24Cl, and meionite, Ca4Al6Si6O24(SO4,CO3), in various proportions.
  • Since the Al–Si sites are partially occupied with a higher concentration of Si, the positions are labeled as Si.

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} & & \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(2a\right) & \text{Cl} \\ \mathbf{B}_{2} & = & y_{2} \, \mathbf{a}_{1} + x_{2} \, \mathbf{a}_{2} + \left(x_{2}+y_{2}\right) \, \mathbf{a}_{3} & = & x_{2}a \, \mathbf{\hat{x}} + y_{2}a \, \mathbf{\hat{y}} & \left(8h\right) & \text{Na} \\ \mathbf{B}_{3} & = & -y_{2} \, \mathbf{a}_{1}-x_{2} \, \mathbf{a}_{2} + \left(-x_{2}-y_{2}\right) \, \mathbf{a}_{3} & = & -x_{2}a \, \mathbf{\hat{x}}-y_{2}a \, \mathbf{\hat{y}} & \left(8h\right) & \text{Na} \\ \mathbf{B}_{4} & = & x_{2} \, \mathbf{a}_{1}-y_{2} \, \mathbf{a}_{2} + \left(x_{2}-y_{2}\right) \, \mathbf{a}_{3} & = & -y_{2}a \, \mathbf{\hat{x}} + x_{2}a \, \mathbf{\hat{y}} & \left(8h\right) & \text{Na} \\ \mathbf{B}_{5} & = & -x_{2} \, \mathbf{a}_{1} + y_{2} \, \mathbf{a}_{2} + \left(-x_{2}+y_{2}\right) \, \mathbf{a}_{3} & = & y_{2}a \, \mathbf{\hat{x}}-x_{2}a \, \mathbf{\hat{y}} & \left(8h\right) & \text{Na} \\ \mathbf{B}_{6} & = & y_{3} \, \mathbf{a}_{1} + x_{3} \, \mathbf{a}_{2} + \left(x_{3}+y_{3}\right) \, \mathbf{a}_{3} & = & x_{3}a \, \mathbf{\hat{x}} + y_{3}a \, \mathbf{\hat{y}} & \left(8h\right) & \text{O I} \\ \mathbf{B}_{7} & = & -y_{3} \, \mathbf{a}_{1}-x_{3} \, \mathbf{a}_{2} + \left(-x_{3}-y_{3}\right) \, \mathbf{a}_{3} & = & -x_{3}a \, \mathbf{\hat{x}}-y_{3}a \, \mathbf{\hat{y}} & \left(8h\right) & \text{O I} \\ \mathbf{B}_{8} & = & x_{3} \, \mathbf{a}_{1}-y_{3} \, \mathbf{a}_{2} + \left(x_{3}-y_{3}\right) \, \mathbf{a}_{3} & = & -y_{3}a \, \mathbf{\hat{x}} + x_{3}a \, \mathbf{\hat{y}} & \left(8h\right) & \text{O I} \\ \mathbf{B}_{9} & = & -x_{3} \, \mathbf{a}_{1} + y_{3} \, \mathbf{a}_{2} + \left(-x_{3}+y_{3}\right) \, \mathbf{a}_{3} & = & y_{3}a \, \mathbf{\hat{x}}-x_{3}a \, \mathbf{\hat{y}} & \left(8h\right) & \text{O I} \\ \mathbf{B}_{10} & = & y_{4} \, \mathbf{a}_{1} + x_{4} \, \mathbf{a}_{2} + \left(x_{4}+y_{4}\right) \, \mathbf{a}_{3} & = & x_{4}a \, \mathbf{\hat{x}} + y_{4}a \, \mathbf{\hat{y}} & \left(8h\right) & \text{O II} \\ \mathbf{B}_{11} & = & -y_{4} \, \mathbf{a}_{1}-x_{4} \, \mathbf{a}_{2} + \left(-x_{4}-y_{4}\right) \, \mathbf{a}_{3} & = & -x_{4}a \, \mathbf{\hat{x}}-y_{4}a \, \mathbf{\hat{y}} & \left(8h\right) & \text{O II} \\ \mathbf{B}_{12} & = & x_{4} \, \mathbf{a}_{1}-y_{4} \, \mathbf{a}_{2} + \left(x_{4}-y_{4}\right) \, \mathbf{a}_{3} & = & -y_{4}a \, \mathbf{\hat{x}} + x_{4}a \, \mathbf{\hat{y}} & \left(8h\right) & \text{O II} \\ \mathbf{B}_{13} & = & -x_{4} \, \mathbf{a}_{1} + y_{4} \, \mathbf{a}_{2} + \left(-x_{4}+y_{4}\right) \, \mathbf{a}_{3} & = & y_{4}a \, \mathbf{\hat{x}}-x_{4}a \, \mathbf{\hat{y}} & \left(8h\right) & \text{O II} \\ \mathbf{B}_{14} & = & y_{5} \, \mathbf{a}_{1} + x_{5} \, \mathbf{a}_{2} + \left(x_{5}+y_{5}\right) \, \mathbf{a}_{3} & = & x_{5}a \, \mathbf{\hat{x}} + y_{5}a \, \mathbf{\hat{y}} & \left(8h\right) & \text{Si I} \\ \mathbf{B}_{15} & = & -y_{5} \, \mathbf{a}_{1}-x_{5} \, \mathbf{a}_{2} + \left(-x_{5}-y_{5}\right) \, \mathbf{a}_{3} & = & -x_{5}a \, \mathbf{\hat{x}}-y_{5}a \, \mathbf{\hat{y}} & \left(8h\right) & \text{Si I} \\ \mathbf{B}_{16} & = & x_{5} \, \mathbf{a}_{1}-y_{5} \, \mathbf{a}_{2} + \left(x_{5}-y_{5}\right) \, \mathbf{a}_{3} & = & -y_{5}a \, \mathbf{\hat{x}} + x_{5}a \, \mathbf{\hat{y}} & \left(8h\right) & \text{Si I} \\ \mathbf{B}_{17} & = & -x_{5} \, \mathbf{a}_{1} + y_{5} \, \mathbf{a}_{2} + \left(-x_{5}+y_{5}\right) \, \mathbf{a}_{3} & = & y_{5}a \, \mathbf{\hat{x}}-x_{5}a \, \mathbf{\hat{y}} & \left(8h\right) & \text{Si I} \\ \mathbf{B}_{18} & = & \left(y_{6}+z_{6}\right) \, \mathbf{a}_{1} + \left(x_{6}+z_{6}\right) \, \mathbf{a}_{2} + \left(x_{6}+y_{6}\right) \, \mathbf{a}_{3} & = & x_{6}a \, \mathbf{\hat{x}} + y_{6}a \, \mathbf{\hat{y}} + z_{6}c \, \mathbf{\hat{z}} & \left(16i\right) & \text{O III} \\ \mathbf{B}_{19} & = & \left(-y_{6}+z_{6}\right) \, \mathbf{a}_{1} + \left(-x_{6}+z_{6}\right) \, \mathbf{a}_{2} + \left(-x_{6}-y_{6}\right) \, \mathbf{a}_{3} & = & -x_{6}a \, \mathbf{\hat{x}}-y_{6}a \, \mathbf{\hat{y}} + z_{6}c \, \mathbf{\hat{z}} & \left(16i\right) & \text{O III} \\ \mathbf{B}_{20} & = & \left(x_{6}+z_{6}\right) \, \mathbf{a}_{1} + \left(-y_{6}+z_{6}\right) \, \mathbf{a}_{2} + \left(x_{6}-y_{6}\right) \, \mathbf{a}_{3} & = & -y_{6}a \, \mathbf{\hat{x}} + x_{6}a \, \mathbf{\hat{y}} + z_{6}c \, \mathbf{\hat{z}} & \left(16i\right) & \text{O III} \\ \mathbf{B}_{21} & = & \left(-x_{6}+z_{6}\right) \, \mathbf{a}_{1} + \left(y_{6}+z_{6}\right) \, \mathbf{a}_{2} + \left(-x_{6}+y_{6}\right) \, \mathbf{a}_{3} & = & y_{6}a \, \mathbf{\hat{x}}-x_{6}a \, \mathbf{\hat{y}} + z_{6}c \, \mathbf{\hat{z}} & \left(16i\right) & \text{O III} \\ \mathbf{B}_{22} & = & \left(-y_{6}-z_{6}\right) \, \mathbf{a}_{1} + \left(-x_{6}-z_{6}\right) \, \mathbf{a}_{2} + \left(-x_{6}-y_{6}\right) \, \mathbf{a}_{3} & = & -x_{6}a \, \mathbf{\hat{x}}-y_{6}a \, \mathbf{\hat{y}}-z_{6}c \, \mathbf{\hat{z}} & \left(16i\right) & \text{O III} \\ \mathbf{B}_{23} & = & \left(y_{6}-z_{6}\right) \, \mathbf{a}_{1} + \left(x_{6}-z_{6}\right) \, \mathbf{a}_{2} + \left(x_{6}+y_{6}\right) \, \mathbf{a}_{3} & = & x_{6}a \, \mathbf{\hat{x}} + y_{6}a \, \mathbf{\hat{y}}-z_{6}c \, \mathbf{\hat{z}} & \left(16i\right) & \text{O III} \\ \mathbf{B}_{24} & = & \left(-x_{6}-z_{6}\right) \, \mathbf{a}_{1} + \left(y_{6}-z_{6}\right) \, \mathbf{a}_{2} + \left(-x_{6}+y_{6}\right) \, \mathbf{a}_{3} & = & y_{6}a \, \mathbf{\hat{x}}-x_{6}a \, \mathbf{\hat{y}}-z_{6}c \, \mathbf{\hat{z}} & \left(16i\right) & \text{O III} \\ \mathbf{B}_{25} & = & \left(x_{6}-z_{6}\right) \, \mathbf{a}_{1} + \left(-y_{6}-z_{6}\right) \, \mathbf{a}_{2} + \left(x_{6}-y_{6}\right) \, \mathbf{a}_{3} & = & -y_{6}a \, \mathbf{\hat{x}} + x_{6}a \, \mathbf{\hat{y}}-z_{6}c \, \mathbf{\hat{z}} & \left(16i\right) & \text{O III} \\ \mathbf{B}_{26} & = & \left(y_{7}+z_{7}\right) \, \mathbf{a}_{1} + \left(x_{7}+z_{7}\right) \, \mathbf{a}_{2} + \left(x_{7}+y_{7}\right) \, \mathbf{a}_{3} & = & x_{7}a \, \mathbf{\hat{x}} + y_{7}a \, \mathbf{\hat{y}} + z_{7}c \, \mathbf{\hat{z}} & \left(16i\right) & \text{O IV} \\ \mathbf{B}_{27} & = & \left(-y_{7}+z_{7}\right) \, \mathbf{a}_{1} + \left(-x_{7}+z_{7}\right) \, \mathbf{a}_{2} + \left(-x_{7}-y_{7}\right) \, \mathbf{a}_{3} & = & -x_{7}a \, \mathbf{\hat{x}}-y_{7}a \, \mathbf{\hat{y}} + z_{7}c \, \mathbf{\hat{z}} & \left(16i\right) & \text{O IV} \\ \mathbf{B}_{28} & = & \left(x_{7}+z_{7}\right) \, \mathbf{a}_{1} + \left(-y_{7}+z_{7}\right) \, \mathbf{a}_{2} + \left(x_{7}-y_{7}\right) \, \mathbf{a}_{3} & = & -y_{7}a \, \mathbf{\hat{x}} + x_{7}a \, \mathbf{\hat{y}} + z_{7}c \, \mathbf{\hat{z}} & \left(16i\right) & \text{O IV} \\ \mathbf{B}_{29} & = & \left(-x_{7}+z_{7}\right) \, \mathbf{a}_{1} + \left(y_{7}+z_{7}\right) \, \mathbf{a}_{2} + \left(-x_{7}+y_{7}\right) \, \mathbf{a}_{3} & = & y_{7}a \, \mathbf{\hat{x}}-x_{7}a \, \mathbf{\hat{y}} + z_{7}c \, \mathbf{\hat{z}} & \left(16i\right) & \text{O IV} \\ \mathbf{B}_{30} & = & \left(-y_{7}-z_{7}\right) \, \mathbf{a}_{1} + \left(-x_{7}-z_{7}\right) \, \mathbf{a}_{2} + \left(-x_{7}-y_{7}\right) \, \mathbf{a}_{3} & = & -x_{7}a \, \mathbf{\hat{x}}-y_{7}a \, \mathbf{\hat{y}}-z_{7}c \, \mathbf{\hat{z}} & \left(16i\right) & \text{O IV} \\ \mathbf{B}_{31} & = & \left(y_{7}-z_{7}\right) \, \mathbf{a}_{1} + \left(x_{7}-z_{7}\right) \, \mathbf{a}_{2} + \left(x_{7}+y_{7}\right) \, \mathbf{a}_{3} & = & x_{7}a \, \mathbf{\hat{x}} + y_{7}a \, \mathbf{\hat{y}}-z_{7}c \, \mathbf{\hat{z}} & \left(16i\right) & \text{O IV} \\ \mathbf{B}_{32} & = & \left(-x_{7}-z_{7}\right) \, \mathbf{a}_{1} + \left(y_{7}-z_{7}\right) \, \mathbf{a}_{2} + \left(-x_{7}+y_{7}\right) \, \mathbf{a}_{3} & = & y_{7}a \, \mathbf{\hat{x}}-x_{7}a \, \mathbf{\hat{y}}-z_{7}c \, \mathbf{\hat{z}} & \left(16i\right) & \text{O IV} \\ \mathbf{B}_{33} & = & \left(x_{7}-z_{7}\right) \, \mathbf{a}_{1} + \left(-y_{7}-z_{7}\right) \, \mathbf{a}_{2} + \left(x_{7}-y_{7}\right) \, \mathbf{a}_{3} & = & -y_{7}a \, \mathbf{\hat{x}} + x_{7}a \, \mathbf{\hat{y}}-z_{7}c \, \mathbf{\hat{z}} & \left(16i\right) & \text{O IV} \\ \mathbf{B}_{34} & = & \left(y_{8}+z_{8}\right) \, \mathbf{a}_{1} + \left(x_{8}+z_{8}\right) \, \mathbf{a}_{2} + \left(x_{8}+y_{8}\right) \, \mathbf{a}_{3} & = & x_{8}a \, \mathbf{\hat{x}} + y_{8}a \, \mathbf{\hat{y}} + z_{8}c \, \mathbf{\hat{z}} & \left(16i\right) & \text{Si II} \\ \mathbf{B}_{35} & = & \left(-y_{8}+z_{8}\right) \, \mathbf{a}_{1} + \left(-x_{8}+z_{8}\right) \, \mathbf{a}_{2} + \left(-x_{8}-y_{8}\right) \, \mathbf{a}_{3} & = & -x_{8}a \, \mathbf{\hat{x}}-y_{8}a \, \mathbf{\hat{y}} + z_{8}c \, \mathbf{\hat{z}} & \left(16i\right) & \text{Si II} \\ \mathbf{B}_{36} & = & \left(x_{8}+z_{8}\right) \, \mathbf{a}_{1} + \left(-y_{8}+z_{8}\right) \, \mathbf{a}_{2} + \left(x_{8}-y_{8}\right) \, \mathbf{a}_{3} & = & -y_{8}a \, \mathbf{\hat{x}} + x_{8}a \, \mathbf{\hat{y}} + z_{8}c \, \mathbf{\hat{z}} & \left(16i\right) & \text{Si II} \\ \mathbf{B}_{37} & = & \left(-x_{8}+z_{8}\right) \, \mathbf{a}_{1} + \left(y_{8}+z_{8}\right) \, \mathbf{a}_{2} + \left(-x_{8}+y_{8}\right) \, \mathbf{a}_{3} & = & y_{8}a \, \mathbf{\hat{x}}-x_{8}a \, \mathbf{\hat{y}} + z_{8}c \, \mathbf{\hat{z}} & \left(16i\right) & \text{Si II} \\ \mathbf{B}_{38} & = & \left(-y_{8}-z_{8}\right) \, \mathbf{a}_{1} + \left(-x_{8}-z_{8}\right) \, \mathbf{a}_{2} + \left(-x_{8}-y_{8}\right) \, \mathbf{a}_{3} & = & -x_{8}a \, \mathbf{\hat{x}}-y_{8}a \, \mathbf{\hat{y}}-z_{8}c \, \mathbf{\hat{z}} & \left(16i\right) & \text{Si II} \\ \mathbf{B}_{39} & = & \left(y_{8}-z_{8}\right) \, \mathbf{a}_{1} + \left(x_{8}-z_{8}\right) \, \mathbf{a}_{2} + \left(x_{8}+y_{8}\right) \, \mathbf{a}_{3} & = & x_{8}a \, \mathbf{\hat{x}} + y_{8}a \, \mathbf{\hat{y}}-z_{8}c \, \mathbf{\hat{z}} & \left(16i\right) & \text{Si II} \\ \mathbf{B}_{40} & = & \left(-x_{8}-z_{8}\right) \, \mathbf{a}_{1} + \left(y_{8}-z_{8}\right) \, \mathbf{a}_{2} + \left(-x_{8}+y_{8}\right) \, \mathbf{a}_{3} & = & y_{8}a \, \mathbf{\hat{x}}-x_{8}a \, \mathbf{\hat{y}}-z_{8}c \, \mathbf{\hat{z}} & \left(16i\right) & \text{Si II} \\ \mathbf{B}_{41} & = & \left(x_{8}-z_{8}\right) \, \mathbf{a}_{1} + \left(-y_{8}-z_{8}\right) \, \mathbf{a}_{2} + \left(x_{8}-y_{8}\right) \, \mathbf{a}_{3} & = & -y_{8}a \, \mathbf{\hat{x}} + x_{8}a \, \mathbf{\hat{y}}-z_{8}c \, \mathbf{\hat{z}} & \left(16i\right) & \text{Si II} \\ \end{array} \]

References

  • J. J. Papike and T. Zoltai, The crystal structure of a marialite scapolite, Am. Mineral. 50, 641–655 (1965).
  • L. Pauling, The Structure of Some Sodium and Calcium Aluminosilicates, Proc. Natl. Acad. Sci. 16, 453–459 (1930), doi:10.1073/pnas.16.7.453.

Geometry files


Prototype Generator

aflow --proto=AB4C24D12_tI82_87_a_h_2h2i_hi --params=

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