Ta3B4 ($D7_{b}$) Structure: A4B3_oI14_71_gh_cg

Picture of Structure; Click for Big Picture
Prototype : Ta3B4
AFLOW prototype label : A4B3_oI14_71_gh_cg
Strukturbericht designation : $D7_{b}$
Pearson symbol : oI14
Space group number : 71
Space group symbol : $Immm$
AFLOW prototype command : aflow --proto=A4B3_oI14_71_gh_cg
--params=
$a$,$b/a$,$c/a$,$y_{2}$,$y_{3}$,$y_{4}$


Other compounds with this structure

  • B4CoMo2, B4Cr3, B4FeMo2, B4Mn3, B4Mo2Ni, B4Nb3, B4Ta3, B4V3

Body-centered Orthorhombic primitive vectors:

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

Basis vectors:

\[ \begin{array}{ccccccc} & & \mbox{Lattice Coordinates} & & \mbox{Cartesian Coordinates} &\mbox{Wyckoff Position} & \mbox{Atom Type} \\ \mathbf{B}_{1} & = & \frac{1}{2} \, \mathbf{a}_{1} + \frac{1}{2} \, \mathbf{a}_{2} & = & \frac{1}{2}c \, \mathbf{\hat{z}} & \left(2c\right) & \mbox{Ta I} \\ \mathbf{B}_{2} & = & y_{2} \, \mathbf{a}_{1} + y_{2} \, \mathbf{a}_{3} & = & y_{2}b \, \mathbf{\hat{y}} & \left(4g\right) & \mbox{B I} \\ \mathbf{B}_{3} & = & -y_{2} \, \mathbf{a}_{1}-y_{2} \, \mathbf{a}_{3} & = & -y_{2}b \, \mathbf{\hat{y}} & \left(4g\right) & \mbox{B I} \\ \mathbf{B}_{4} & = & y_{3} \, \mathbf{a}_{1} + y_{3} \, \mathbf{a}_{3} & = & y_{3}b \, \mathbf{\hat{y}} & \left(4g\right) & \mbox{Ta II} \\ \mathbf{B}_{5} & = & -y_{3} \, \mathbf{a}_{1}-y_{3} \, \mathbf{a}_{3} & = & -y_{3}b \, \mathbf{\hat{y}} & \left(4g\right) & \mbox{Ta II} \\ \mathbf{B}_{6} & = & \left(\frac{1}{2} +y_{4}\right) \, \mathbf{a}_{1} + \frac{1}{2} \, \mathbf{a}_{2} + y_{4} \, \mathbf{a}_{3} & = & y_{4}b \, \mathbf{\hat{y}} + \frac{1}{2}c \, \mathbf{\hat{z}} & \left(4h\right) & \mbox{B II} \\ \mathbf{B}_{7} & = & \left(\frac{1}{2} - y_{4}\right) \, \mathbf{a}_{1} + \frac{1}{2} \, \mathbf{a}_{2}-y_{4} \, \mathbf{a}_{3} & = & -y_{4}b \, \mathbf{\hat{y}} + \frac{1}{2}c \, \mathbf{\hat{z}} & \left(4h\right) & \mbox{B II} \\ \end{array} \]

References

Found in

  • R. M. Minyaev and R. Hoffmann, Transition–metal borides with the tantalum boride (Ta3B4) crystal structure: their electronic and bonding properties, Chem. Mater. 3, 547–557 (1991), doi:10.1021/cm00015a035.

Geometry files


Prototype Generator

aflow --proto=A4B3_oI14_71_gh_cg --params=

Species:

Running:

Output: