LiOH·H2O ($B36$) Structure : A3BC2_mC24_12_ij_h_gi

Picture of Structure; Click for Big Picture
Prototype : H3LiO2
AFLOW prototype label : A3BC2_mC24_12_ij_h_gi
Strukturbericht designation : $B36$
Pearson symbol : mC24
Space group number : 12
Space group symbol : $C2/m$
AFLOW prototype command : aflow --proto=A3BC2_mC24_12_ij_h_gi
--params=
$a$,$b/a$,$c/a$,$\beta$,$y_{1}$,$y_{2}$,$x_{3}$,$z_{3}$,$x_{4}$,$z_{4}$,$x_{5}$,$y_{5}$,$z_{5}$


  • The structure given in Strukturbericht (Herrmann, 1943) does not give the hydrogen positions, instead giving positions for Li, OH and H2O.

Base-centered Monoclinic primitive vectors:

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

Basis vectors:

\[ \begin{array}{ccccccc} & & \mbox{Lattice Coordinates} & & \mbox{Cartesian Coordinates} &\mbox{Wyckoff Position} & \mbox{Atom Type} \\ \mathbf{B}_{1} & = & -y_{1} \, \mathbf{a}_{1} + y_{1} \, \mathbf{a}_{2} & = & y_{1}b \, \mathbf{\hat{y}} & \left(4g\right) & \mbox{O I} \\ \mathbf{B}_{2} & = & y_{1} \, \mathbf{a}_{1}-y_{1} \, \mathbf{a}_{2} & = & -y_{1}b \, \mathbf{\hat{y}} & \left(4g\right) & \mbox{O I} \\ \mathbf{B}_{3} & = & -y_{2} \, \mathbf{a}_{1} + y_{2} \, \mathbf{a}_{2} + \frac{1}{2} \, \mathbf{a}_{3} & = & \frac{1}{2}c\cos\beta \, \mathbf{\hat{x}} + y_{2}b \, \mathbf{\hat{y}} + \frac{1}{2}c\sin\beta \, \mathbf{\hat{z}} & \left(4h\right) & \mbox{Li} \\ \mathbf{B}_{4} & = & y_{2} \, \mathbf{a}_{1}-y_{2} \, \mathbf{a}_{2} + \frac{1}{2} \, \mathbf{a}_{3} & = & \frac{1}{2}c\cos\beta \, \mathbf{\hat{x}}-y_{2}b \, \mathbf{\hat{y}} + \frac{1}{2}c\sin\beta \, \mathbf{\hat{z}} & \left(4h\right) & \mbox{Li} \\ \mathbf{B}_{5} & = & x_{3} \, \mathbf{a}_{1} + x_{3} \, \mathbf{a}_{2} + z_{3} \, \mathbf{a}_{3} & = & \left(x_{3}a+z_{3}c\cos\beta\right) \, \mathbf{\hat{x}} + z_{3}c\sin\beta \, \mathbf{\hat{z}} & \left(4i\right) & \mbox{H I} \\ \mathbf{B}_{6} & = & -x_{3} \, \mathbf{a}_{1}-x_{3} \, \mathbf{a}_{2}-z_{3} \, \mathbf{a}_{3} & = & \left(-x_{3}a-z_{3}c\cos\beta\right) \, \mathbf{\hat{x}}-z_{3}c\sin\beta \, \mathbf{\hat{z}} & \left(4i\right) & \mbox{H I} \\ \mathbf{B}_{7} & = & x_{4} \, \mathbf{a}_{1} + x_{4} \, \mathbf{a}_{2} + z_{4} \, \mathbf{a}_{3} & = & \left(x_{4}a+z_{4}c\cos\beta\right) \, \mathbf{\hat{x}} + z_{4}c\sin\beta \, \mathbf{\hat{z}} & \left(4i\right) & \mbox{O II} \\ \mathbf{B}_{8} & = & -x_{4} \, \mathbf{a}_{1}-x_{4} \, \mathbf{a}_{2}-z_{4} \, \mathbf{a}_{3} & = & \left(-x_{4}a-z_{4}c\cos\beta\right) \, \mathbf{\hat{x}}-z_{4}c\sin\beta \, \mathbf{\hat{z}} & \left(4i\right) & \mbox{O II} \\ \mathbf{B}_{9} & = & \left(x_{5}-y_{5}\right) \, \mathbf{a}_{1} + \left(x_{5}+y_{5}\right) \, \mathbf{a}_{2} + z_{5} \, \mathbf{a}_{3} & = & \left(x_{5}a+z_{5}c\cos\beta\right) \, \mathbf{\hat{x}} + y_{5}b \, \mathbf{\hat{y}} + z_{5}c\sin\beta \, \mathbf{\hat{z}} & \left(8j\right) & \mbox{H II} \\ \mathbf{B}_{10} & = & \left(-x_{5}-y_{5}\right) \, \mathbf{a}_{1} + \left(-x_{5}+y_{5}\right) \, \mathbf{a}_{2}-z_{5} \, \mathbf{a}_{3} & = & \left(-x_{5}a-z_{5}c\cos\beta\right) \, \mathbf{\hat{x}} + y_{5}b \, \mathbf{\hat{y}}-z_{5}c\sin\beta \, \mathbf{\hat{z}} & \left(8j\right) & \mbox{H II} \\ \mathbf{B}_{11} & = & \left(-x_{5}+y_{5}\right) \, \mathbf{a}_{1} + \left(-x_{5}-y_{5}\right) \, \mathbf{a}_{2}-z_{5} \, \mathbf{a}_{3} & = & \left(-x_{5}a-z_{5}c\cos\beta\right) \, \mathbf{\hat{x}}-y_{5}b \, \mathbf{\hat{y}}-z_{5}c\sin\beta \, \mathbf{\hat{z}} & \left(8j\right) & \mbox{H II} \\ \mathbf{B}_{12} & = & \left(x_{5}+y_{5}\right) \, \mathbf{a}_{1} + \left(x_{5}-y_{5}\right) \, \mathbf{a}_{2} + z_{5} \, \mathbf{a}_{3} & = & \left(x_{5}a+z_{5}c\cos\beta\right) \, \mathbf{\hat{x}}-y_{5}b \, \mathbf{\hat{y}} + z_{5}c\sin\beta \, \mathbf{\hat{z}} & \left(8j\right) & \mbox{H II} \\ \end{array} \]

References

  • N. W. Alcock, Refinement of the crystal structure of lithium hydroxide monohydrate, Acta Crystallogr. Sect. B Struct. Sci. 27, 1682–1683 (1971), doi:10.1107/S056774087100459X.
  • K. Herrmann, ed., Strukturbericht Band VII 1939 (Akademische Verlagsgesellschaft M. B. H., Leipzig, 1943).

Geometry files


Prototype Generator

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