As2Ba Structure: A2B_mP18_7_6a_3a

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Prototype : As2Ba
AFLOW prototype label : A2B_mP18_7_6a_3a
Strukturbericht designation : None
Pearson symbol : mP18
Space group number : 7
Space group symbol : $Pc$
AFLOW prototype command : aflow --proto=A2B_mP18_7_6a_3a
--params=
$a$,$b/a$,$c/a$,$\beta$,$x_{1}$,$y_{1}$,$z_{1}$,$x_{2}$,$y_{2}$,$z_{2}$,$x_{3}$,$y_{3}$,$z_{3}$,$x_{4}$,$y_{4}$,$z_{4}$,$x_{5}$,$y_{5}$,$z_{5}$,$x_{6}$,$ y_{6}$,$z_{6}$,$x_{7}$,$y_{7}$,$z_{7}$,$x_{8}$,$y_{8}$,$z_{8}$,$x_{9}$,$y_{9}$,$z_{9}$


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} & & \mbox{Lattice Coordinates} & & \mbox{Cartesian Coordinates} &\mbox{Wyckoff Position} & \mbox{Atom Type} \\ \mathbf{B}_{1} & = & x_{1} \, \mathbf{a}_{1} + y_{1} \, \mathbf{a}_{2} + z_{1} \, \mathbf{a}_{3} & = & \left(x_{1}a+z_{1}c\cos\beta\right) \, \mathbf{\hat{x}} + y_{1}b \, \mathbf{\hat{y}} + z_{1}c\sin\beta \, \mathbf{\hat{z}} & \left(2a\right) & \mbox{As I} \\ \mathbf{B}_{2} & = & x_{1} \, \mathbf{a}_{1}-y_{1} \, \mathbf{a}_{2} + \left(\frac{1}{2} +z_{1}\right) \, \mathbf{a}_{3} & = & \left(\frac{1}{2}c\cos\beta +x_{1}a + z_{1}c\cos\beta\right) \, \mathbf{\hat{x}}-y_{1}b \, \mathbf{\hat{y}} + \left(\frac{1}{2} +z_{1}\right)c\sin\beta \, \mathbf{\hat{z}} & \left(2a\right) & \mbox{As I} \\ \mathbf{B}_{3} & = & x_{2} \, \mathbf{a}_{1} + y_{2} \, \mathbf{a}_{2} + z_{2} \, \mathbf{a}_{3} & = & \left(x_{2}a+z_{2}c\cos\beta\right) \, \mathbf{\hat{x}} + y_{2}b \, \mathbf{\hat{y}} + z_{2}c\sin\beta \, \mathbf{\hat{z}} & \left(2a\right) & \mbox{As II} \\ \mathbf{B}_{4} & = & x_{2} \, \mathbf{a}_{1}-y_{2} \, \mathbf{a}_{2} + \left(\frac{1}{2} +z_{2}\right) \, \mathbf{a}_{3} & = & \left(\frac{1}{2}c\cos\beta +x_{2}a + z_{2}c\cos\beta\right) \, \mathbf{\hat{x}}-y_{2}b \, \mathbf{\hat{y}} + \left(\frac{1}{2} +z_{2}\right)c\sin\beta \, \mathbf{\hat{z}} & \left(2a\right) & \mbox{As II} \\ \mathbf{B}_{5} & = & x_{3} \, \mathbf{a}_{1} + y_{3} \, \mathbf{a}_{2} + z_{3} \, \mathbf{a}_{3} & = & \left(x_{3}a+z_{3}c\cos\beta\right) \, \mathbf{\hat{x}} + y_{3}b \, \mathbf{\hat{y}} + z_{3}c\sin\beta \, \mathbf{\hat{z}} & \left(2a\right) & \mbox{As III} \\ \mathbf{B}_{6} & = & x_{3} \, \mathbf{a}_{1}-y_{3} \, \mathbf{a}_{2} + \left(\frac{1}{2} +z_{3}\right) \, \mathbf{a}_{3} & = & \left(\frac{1}{2}c\cos\beta +x_{3}a + z_{3}c\cos\beta\right) \, \mathbf{\hat{x}}-y_{3}b \, \mathbf{\hat{y}} + \left(\frac{1}{2} +z_{3}\right)c\sin\beta \, \mathbf{\hat{z}} & \left(2a\right) & \mbox{As III} \\ \mathbf{B}_{7} & = & x_{4} \, \mathbf{a}_{1} + y_{4} \, \mathbf{a}_{2} + z_{4} \, \mathbf{a}_{3} & = & \left(x_{4}a+z_{4}c\cos\beta\right) \, \mathbf{\hat{x}} + y_{4}b \, \mathbf{\hat{y}} + z_{4}c\sin\beta \, \mathbf{\hat{z}} & \left(2a\right) & \mbox{As IV} \\ \mathbf{B}_{8} & = & x_{4} \, \mathbf{a}_{1}-y_{4} \, \mathbf{a}_{2} + \left(\frac{1}{2} +z_{4}\right) \, \mathbf{a}_{3} & = & \left(\frac{1}{2}c\cos\beta +x_{4}a + z_{4}c\cos\beta\right) \, \mathbf{\hat{x}}-y_{4}b \, \mathbf{\hat{y}} + \left(\frac{1}{2} +z_{4}\right)c\sin\beta \, \mathbf{\hat{z}} & \left(2a\right) & \mbox{As IV} \\ \mathbf{B}_{9} & = & x_{5} \, \mathbf{a}_{1} + y_{5} \, \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(2a\right) & \mbox{As V} \\ \mathbf{B}_{10} & = & x_{5} \, \mathbf{a}_{1}-y_{5} \, \mathbf{a}_{2} + \left(\frac{1}{2} +z_{5}\right) \, \mathbf{a}_{3} & = & \left(\frac{1}{2}c\cos\beta +x_{5}a + z_{5}c\cos\beta\right) \, \mathbf{\hat{x}}-y_{5}b \, \mathbf{\hat{y}} + \left(\frac{1}{2} +z_{5}\right)c\sin\beta \, \mathbf{\hat{z}} & \left(2a\right) & \mbox{As V} \\ \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(2a\right) & \mbox{As VI} \\ \mathbf{B}_{12} & = & x_{6} \, \mathbf{a}_{1}-y_{6} \, \mathbf{a}_{2} + \left(\frac{1}{2} +z_{6}\right) \, \mathbf{a}_{3} & = & \left(\frac{1}{2}c\cos\beta +x_{6}a + z_{6}c\cos\beta\right) \, \mathbf{\hat{x}}-y_{6}b \, \mathbf{\hat{y}} + \left(\frac{1}{2} +z_{6}\right)c\sin\beta \, \mathbf{\hat{z}} & \left(2a\right) & \mbox{As VI} \\ \mathbf{B}_{13} & = & 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(2a\right) & \mbox{Ba I} \\ \mathbf{B}_{14} & = & x_{7} \, \mathbf{a}_{1}-y_{7} \, \mathbf{a}_{2} + \left(\frac{1}{2} +z_{7}\right) \, \mathbf{a}_{3} & = & \left(\frac{1}{2}c\cos\beta +x_{7}a + z_{7}c\cos\beta\right) \, \mathbf{\hat{x}}-y_{7}b \, \mathbf{\hat{y}} + \left(\frac{1}{2} +z_{7}\right)c\sin\beta \, \mathbf{\hat{z}} & \left(2a\right) & \mbox{Ba I} \\ \mathbf{B}_{15} & = & x_{8} \, \mathbf{a}_{1} + y_{8} \, \mathbf{a}_{2} + z_{8} \, \mathbf{a}_{3} & = & \left(x_{8}a+z_{8}c\cos\beta\right) \, \mathbf{\hat{x}} + y_{8}b \, \mathbf{\hat{y}} + z_{8}c\sin\beta \, \mathbf{\hat{z}} & \left(2a\right) & \mbox{Ba II} \\ \mathbf{B}_{16} & = & x_{8} \, \mathbf{a}_{1}-y_{8} \, \mathbf{a}_{2} + \left(\frac{1}{2} +z_{8}\right) \, \mathbf{a}_{3} & = & \left(\frac{1}{2}c\cos\beta +x_{8}a + z_{8}c\cos\beta\right) \, \mathbf{\hat{x}}-y_{8}b \, \mathbf{\hat{y}} + \left(\frac{1}{2} +z_{8}\right)c\sin\beta \, \mathbf{\hat{z}} & \left(2a\right) & \mbox{Ba II} \\ \mathbf{B}_{17} & = & x_{9} \, \mathbf{a}_{1} + y_{9} \, \mathbf{a}_{2} + z_{9} \, \mathbf{a}_{3} & = & \left(x_{9}a+z_{9}c\cos\beta\right) \, \mathbf{\hat{x}} + y_{9}b \, \mathbf{\hat{y}} + z_{9}c\sin\beta \, \mathbf{\hat{z}} & \left(2a\right) & \mbox{Ba III} \\ \mathbf{B}_{18} & = & x_{9} \, \mathbf{a}_{1}-y_{9} \, \mathbf{a}_{2} + \left(\frac{1}{2} +z_{9}\right) \, \mathbf{a}_{3} & = & \left(\frac{1}{2}c\cos\beta +x_{9}a + z_{9}c\cos\beta\right) \, \mathbf{\hat{x}}-y_{9}b \, \mathbf{\hat{y}} + \left(\frac{1}{2} +z_{9}\right)c\sin\beta \, \mathbf{\hat{z}} & \left(2a\right) & \mbox{Ba III} \\ \end{array} \]

References

  • F. Emmerling, D. Petri, and C. Röhr, Neue Arsenide mit As–Ketten und –Ringen: BaAs2 und AIBa2As5 (AI = K, Rb), Z. Anorg. Allg. Chem. 630, 2490–2501 (2004), doi:10.1002/zaac.200400257.

Found in

  • P. Villars and K. Cenzual, Pearson's Crystal Data – Crystal Structure Database for Inorganic Compounds, ASM International (2013).

Geometry files


Prototype Generator

aflow --proto=A2B_mP18_7_6a_3a --params=

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