Encyclopedia of Crystallographic Prototypes

AFLOW Prototype: A8B3C_cI96_206_ce_d_a-001

If you are using this page, please cite:
H. Eckert, S. Divilov, M. J. Mehl, D. Hicks, A. C. Zettel, M. Esters. X. Campilongo and S. Curtarolo, The AFLOW Library of Crystallographic Prototypes: Part 4. Submitted to Computational Materials Science.

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ZrTe$_{3}$O$_{8}$ Structure: A8B3C_cI96_206_ce_d_a-001

Picture of Structure; Click for Big Picture
Prototype O$_{8}$Te$_{3}$Zr
AFLOW prototype label A8B3C_cI96_206_ce_d_a-001
ICSD 409713
Pearson symbol cI96
Space group number 206
Space group symbol $Ia\overline{3}$
AFLOW prototype command aflow --proto=A8B3C_cI96_206_ce_d_a-001
--params=$a, \allowbreak x_{2}, \allowbreak x_{3}, \allowbreak x_{4}, \allowbreak y_{4}, \allowbreak z_{4}$

\[ \begin{array}{ccc} \mathbf{a_{1}}&=&- \frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}+\frac{1}{2}a \,\mathbf{\hat{z}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{1}{2}a \,\mathbf{\hat{y}}+\frac{1}{2}a \,\mathbf{\hat{z}}\\\mathbf{a_{3}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}- \frac{1}{2}a \,\mathbf{\hat{z}} \end{array}\]

Basis vectors

Lattice coordinates Cartesian coordinates Wyckoff position Atom type
$\mathbf{B_{1}}$ = $0$ = $0$ (8a) Zr I
$\mathbf{B_{2}}$ = $\frac{1}{2} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{3}$ = $\frac{1}{2}a \,\mathbf{\hat{y}}$ (8a) Zr I
$\mathbf{B_{3}}$ = $\frac{1}{2} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ = $\frac{1}{2}a \,\mathbf{\hat{x}}$ (8a) Zr I
$\mathbf{B_{4}}$ = $\frac{1}{2} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}$ = $\frac{1}{2}a \,\mathbf{\hat{z}}$ (8a) Zr I
$\mathbf{B_{5}}$ = $2 x_{2} \, \mathbf{a}_{1}+2 x_{2} \, \mathbf{a}_{2}+2 x_{2} \, \mathbf{a}_{3}$ = $a x_{2} \,\mathbf{\hat{x}}+a x_{2} \,\mathbf{\hat{y}}+a x_{2} \,\mathbf{\hat{z}}$ (16c) O I
$\mathbf{B_{6}}$ = $\frac{1}{2} \, \mathbf{a}_{1}- \left(2 x_{2} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ = $- a x_{2} \,\mathbf{\hat{x}}- a \left(x_{2} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+a x_{2} \,\mathbf{\hat{z}}$ (16c) O I
$\mathbf{B_{7}}$ = $- \left(2 x_{2} - \frac{1}{2}\right) \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ = $- a \left(x_{2} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+a x_{2} \,\mathbf{\hat{y}}- a x_{2} \,\mathbf{\hat{z}}$ (16c) O I
$\mathbf{B_{8}}$ = $- \left(2 x_{2} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}$ = $a x_{2} \,\mathbf{\hat{x}}- a x_{2} \,\mathbf{\hat{y}}- a \left(x_{2} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ (16c) O I
$\mathbf{B_{9}}$ = $- 2 x_{2} \, \mathbf{a}_{1}- 2 x_{2} \, \mathbf{a}_{2}- 2 x_{2} \, \mathbf{a}_{3}$ = $- a x_{2} \,\mathbf{\hat{x}}- a x_{2} \,\mathbf{\hat{y}}- a x_{2} \,\mathbf{\hat{z}}$ (16c) O I
$\mathbf{B_{10}}$ = $\frac{1}{2} \, \mathbf{a}_{1}+\left(2 x_{2} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ = $a x_{2} \,\mathbf{\hat{x}}+a \left(x_{2} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- a x_{2} \,\mathbf{\hat{z}}$ (16c) O I
$\mathbf{B_{11}}$ = $\left(2 x_{2} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ = $a \left(x_{2} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- a x_{2} \,\mathbf{\hat{y}}+a x_{2} \,\mathbf{\hat{z}}$ (16c) O I
$\mathbf{B_{12}}$ = $\left(2 x_{2} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}$ = $- a x_{2} \,\mathbf{\hat{x}}+a x_{2} \,\mathbf{\hat{y}}+a \left(x_{2} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ (16c) O I
$\mathbf{B_{13}}$ = $\frac{1}{4} \, \mathbf{a}_{1}+\left(x_{3} + \frac{1}{4}\right) \, \mathbf{a}_{2}+x_{3} \, \mathbf{a}_{3}$ = $a x_{3} \,\mathbf{\hat{x}}+\frac{1}{4}a \,\mathbf{\hat{z}}$ (24d) Te I
$\mathbf{B_{14}}$ = $\frac{3}{4} \, \mathbf{a}_{1}- \left(x_{3} - \frac{1}{4}\right) \, \mathbf{a}_{2}- \left(x_{3} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ = $- a x_{3} \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}+\frac{1}{4}a \,\mathbf{\hat{z}}$ (24d) Te I
$\mathbf{B_{15}}$ = $x_{3} \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}+\left(x_{3} + \frac{1}{4}\right) \, \mathbf{a}_{3}$ = $\frac{1}{4}a \,\mathbf{\hat{x}}+a x_{3} \,\mathbf{\hat{y}}$ (24d) Te I
$\mathbf{B_{16}}$ = $- \left(x_{3} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}- \left(x_{3} - \frac{1}{4}\right) \, \mathbf{a}_{3}$ = $\frac{1}{4}a \,\mathbf{\hat{x}}- a x_{3} \,\mathbf{\hat{y}}+\frac{1}{2}a \,\mathbf{\hat{z}}$ (24d) Te I
$\mathbf{B_{17}}$ = $\left(x_{3} + \frac{1}{4}\right) \, \mathbf{a}_{1}+x_{3} \, \mathbf{a}_{2}+\frac{1}{4} \, \mathbf{a}_{3}$ = $\frac{1}{4}a \,\mathbf{\hat{y}}+a x_{3} \,\mathbf{\hat{z}}$ (24d) Te I
$\mathbf{B_{18}}$ = $- \left(x_{3} - \frac{1}{4}\right) \, \mathbf{a}_{1}- \left(x_{3} - \frac{1}{2}\right) \, \mathbf{a}_{2}+\frac{3}{4} \, \mathbf{a}_{3}$ = $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{4}a \,\mathbf{\hat{y}}- a x_{3} \,\mathbf{\hat{z}}$ (24d) Te I
$\mathbf{B_{19}}$ = $\frac{3}{4} \, \mathbf{a}_{1}- \left(x_{3} - \frac{3}{4}\right) \, \mathbf{a}_{2}- x_{3} \, \mathbf{a}_{3}$ = $- a x_{3} \,\mathbf{\hat{x}}+\frac{3}{4}a \,\mathbf{\hat{z}}$ (24d) Te I
$\mathbf{B_{20}}$ = $\frac{1}{4} \, \mathbf{a}_{1}+\left(x_{3} + \frac{3}{4}\right) \, \mathbf{a}_{2}+\left(x_{3} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ = $a \left(x_{3} + \frac{1}{2}\right) \,\mathbf{\hat{x}}+\frac{1}{4}a \,\mathbf{\hat{z}}$ (24d) Te I
$\mathbf{B_{21}}$ = $- x_{3} \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}- \left(x_{3} - \frac{3}{4}\right) \, \mathbf{a}_{3}$ = $\frac{3}{4}a \,\mathbf{\hat{x}}- a x_{3} \,\mathbf{\hat{y}}$ (24d) Te I
$\mathbf{B_{22}}$ = $\left(x_{3} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}+\left(x_{3} + \frac{3}{4}\right) \, \mathbf{a}_{3}$ = $\frac{1}{4}a \,\mathbf{\hat{x}}+a \left(x_{3} + \frac{1}{2}\right) \,\mathbf{\hat{y}}$ (24d) Te I
$\mathbf{B_{23}}$ = $- \left(x_{3} - \frac{3}{4}\right) \, \mathbf{a}_{1}- x_{3} \, \mathbf{a}_{2}+\frac{3}{4} \, \mathbf{a}_{3}$ = $\frac{3}{4}a \,\mathbf{\hat{y}}- a x_{3} \,\mathbf{\hat{z}}$ (24d) Te I
$\mathbf{B_{24}}$ = $\left(x_{3} + \frac{3}{4}\right) \, \mathbf{a}_{1}+\left(x_{3} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\frac{1}{4} \, \mathbf{a}_{3}$ = $\frac{1}{4}a \,\mathbf{\hat{y}}+a \left(x_{3} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ (24d) Te I
$\mathbf{B_{25}}$ = $\left(y_{4} + z_{4}\right) \, \mathbf{a}_{1}+\left(x_{4} + z_{4}\right) \, \mathbf{a}_{2}+\left(x_{4} + y_{4}\right) \, \mathbf{a}_{3}$ = $a x_{4} \,\mathbf{\hat{x}}+a y_{4} \,\mathbf{\hat{y}}+a z_{4} \,\mathbf{\hat{z}}$ (48e) O II
$\mathbf{B_{26}}$ = $\left(- y_{4} + z_{4} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(x_{4} - z_{4}\right) \, \mathbf{a}_{2}- \left(x_{4} + y_{4} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ = $- a x_{4} \,\mathbf{\hat{x}}- a \left(y_{4} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+a z_{4} \,\mathbf{\hat{z}}$ (48e) O II
$\mathbf{B_{27}}$ = $\left(y_{4} - z_{4}\right) \, \mathbf{a}_{1}- \left(x_{4} + z_{4} - \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(- x_{4} + y_{4} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ = $- a \left(x_{4} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+a y_{4} \,\mathbf{\hat{y}}- a z_{4} \,\mathbf{\hat{z}}$ (48e) O II
$\mathbf{B_{28}}$ = $- \left(y_{4} + z_{4} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(x_{4} - z_{4} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(x_{4} - y_{4}\right) \, \mathbf{a}_{3}$ = $a x_{4} \,\mathbf{\hat{x}}- a y_{4} \,\mathbf{\hat{y}}- a \left(z_{4} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ (48e) O II
$\mathbf{B_{29}}$ = $\left(x_{4} + y_{4}\right) \, \mathbf{a}_{1}+\left(y_{4} + z_{4}\right) \, \mathbf{a}_{2}+\left(x_{4} + z_{4}\right) \, \mathbf{a}_{3}$ = $a z_{4} \,\mathbf{\hat{x}}+a x_{4} \,\mathbf{\hat{y}}+a y_{4} \,\mathbf{\hat{z}}$ (48e) O II
$\mathbf{B_{30}}$ = $- \left(x_{4} + y_{4} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(- y_{4} + z_{4} + \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(x_{4} - z_{4}\right) \, \mathbf{a}_{3}$ = $a z_{4} \,\mathbf{\hat{x}}- a x_{4} \,\mathbf{\hat{y}}- a \left(y_{4} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ (48e) O II
$\mathbf{B_{31}}$ = $\left(- x_{4} + y_{4} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(y_{4} - z_{4}\right) \, \mathbf{a}_{2}- \left(x_{4} + z_{4} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ = $- a z_{4} \,\mathbf{\hat{x}}- a \left(x_{4} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+a y_{4} \,\mathbf{\hat{z}}$ (48e) O II
$\mathbf{B_{32}}$ = $\left(x_{4} - y_{4}\right) \, \mathbf{a}_{1}- \left(y_{4} + z_{4} - \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(x_{4} - z_{4} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ = $- a \left(z_{4} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+a x_{4} \,\mathbf{\hat{y}}- a y_{4} \,\mathbf{\hat{z}}$ (48e) O II
$\mathbf{B_{33}}$ = $\left(x_{4} + z_{4}\right) \, \mathbf{a}_{1}+\left(x_{4} + y_{4}\right) \, \mathbf{a}_{2}+\left(y_{4} + z_{4}\right) \, \mathbf{a}_{3}$ = $a y_{4} \,\mathbf{\hat{x}}+a z_{4} \,\mathbf{\hat{y}}+a x_{4} \,\mathbf{\hat{z}}$ (48e) O II
$\mathbf{B_{34}}$ = $- \left(x_{4} - z_{4}\right) \, \mathbf{a}_{1}- \left(x_{4} + y_{4} - \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(- y_{4} + z_{4} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ = $- a \left(y_{4} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+a z_{4} \,\mathbf{\hat{y}}- a x_{4} \,\mathbf{\hat{z}}$ (48e) O II
$\mathbf{B_{35}}$ = $- \left(x_{4} + z_{4} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(- x_{4} + y_{4} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(y_{4} - z_{4}\right) \, \mathbf{a}_{3}$ = $a y_{4} \,\mathbf{\hat{x}}- a z_{4} \,\mathbf{\hat{y}}- a \left(x_{4} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ (48e) O II
$\mathbf{B_{36}}$ = $\left(x_{4} - z_{4} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(x_{4} - y_{4}\right) \, \mathbf{a}_{2}- \left(y_{4} + z_{4} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ = $- a y_{4} \,\mathbf{\hat{x}}- a \left(z_{4} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+a x_{4} \,\mathbf{\hat{z}}$ (48e) O II
$\mathbf{B_{37}}$ = $- \left(y_{4} + z_{4}\right) \, \mathbf{a}_{1}- \left(x_{4} + z_{4}\right) \, \mathbf{a}_{2}- \left(x_{4} + y_{4}\right) \, \mathbf{a}_{3}$ = $- a x_{4} \,\mathbf{\hat{x}}- a y_{4} \,\mathbf{\hat{y}}- a z_{4} \,\mathbf{\hat{z}}$ (48e) O II
$\mathbf{B_{38}}$ = $\left(y_{4} - z_{4} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(x_{4} - z_{4}\right) \, \mathbf{a}_{2}+\left(x_{4} + y_{4} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ = $a x_{4} \,\mathbf{\hat{x}}+a \left(y_{4} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- a z_{4} \,\mathbf{\hat{z}}$ (48e) O II
$\mathbf{B_{39}}$ = $- \left(y_{4} - z_{4}\right) \, \mathbf{a}_{1}+\left(x_{4} + z_{4} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(x_{4} - y_{4} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ = $a \left(x_{4} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- a y_{4} \,\mathbf{\hat{y}}+a z_{4} \,\mathbf{\hat{z}}$ (48e) O II
$\mathbf{B_{40}}$ = $\left(y_{4} + z_{4} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(- x_{4} + z_{4} + \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(x_{4} - y_{4}\right) \, \mathbf{a}_{3}$ = $- a x_{4} \,\mathbf{\hat{x}}+a y_{4} \,\mathbf{\hat{y}}+a \left(z_{4} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ (48e) O II
$\mathbf{B_{41}}$ = $- \left(x_{4} + y_{4}\right) \, \mathbf{a}_{1}- \left(y_{4} + z_{4}\right) \, \mathbf{a}_{2}- \left(x_{4} + z_{4}\right) \, \mathbf{a}_{3}$ = $- a z_{4} \,\mathbf{\hat{x}}- a x_{4} \,\mathbf{\hat{y}}- a y_{4} \,\mathbf{\hat{z}}$ (48e) O II
$\mathbf{B_{42}}$ = $\left(x_{4} + y_{4} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(y_{4} - z_{4} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(x_{4} - z_{4}\right) \, \mathbf{a}_{3}$ = $- a z_{4} \,\mathbf{\hat{x}}+a x_{4} \,\mathbf{\hat{y}}+a \left(y_{4} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ (48e) O II
$\mathbf{B_{43}}$ = $\left(x_{4} - y_{4} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(y_{4} - z_{4}\right) \, \mathbf{a}_{2}+\left(x_{4} + z_{4} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ = $a z_{4} \,\mathbf{\hat{x}}+a \left(x_{4} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- a y_{4} \,\mathbf{\hat{z}}$ (48e) O II
$\mathbf{B_{44}}$ = $- \left(x_{4} - y_{4}\right) \, \mathbf{a}_{1}+\left(y_{4} + z_{4} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(- x_{4} + z_{4} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ = $a \left(z_{4} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- a x_{4} \,\mathbf{\hat{y}}+a y_{4} \,\mathbf{\hat{z}}$ (48e) O II
$\mathbf{B_{45}}$ = $- \left(x_{4} + z_{4}\right) \, \mathbf{a}_{1}- \left(x_{4} + y_{4}\right) \, \mathbf{a}_{2}- \left(y_{4} + z_{4}\right) \, \mathbf{a}_{3}$ = $- a y_{4} \,\mathbf{\hat{x}}- a z_{4} \,\mathbf{\hat{y}}- a x_{4} \,\mathbf{\hat{z}}$ (48e) O II
$\mathbf{B_{46}}$ = $\left(x_{4} - z_{4}\right) \, \mathbf{a}_{1}+\left(x_{4} + y_{4} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(y_{4} - z_{4} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ = $a \left(y_{4} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- a z_{4} \,\mathbf{\hat{y}}+a x_{4} \,\mathbf{\hat{z}}$ (48e) O II
$\mathbf{B_{47}}$ = $\left(x_{4} + z_{4} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(x_{4} - y_{4} + \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(y_{4} - z_{4}\right) \, \mathbf{a}_{3}$ = $- a y_{4} \,\mathbf{\hat{x}}+a z_{4} \,\mathbf{\hat{y}}+a \left(x_{4} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ (48e) O II
$\mathbf{B_{48}}$ = $\left(- x_{4} + z_{4} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(x_{4} - y_{4}\right) \, \mathbf{a}_{2}+\left(y_{4} + z_{4} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ = $a y_{4} \,\mathbf{\hat{x}}+a \left(z_{4} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- a x_{4} \,\mathbf{\hat{z}}$ (48e) O II

References

  • O. Noguera, P. Thomas, O. Masson, and J.-C. Champarnaud-Mesjard, Refinement of the crystal structure of zirconium tritellurate(IV), ZrTe$_{3}$O$_{8}$, Z. Kristallogr. NCS 218, 293–294 (2003), doi:10.1524/ncrs.2003.218.jg.315.

Prototype Generator

aflow --proto=A8B3C_cI96_206_ce_d_a --params=$a,x_{2},x_{3},x_{4},y_{4},z_{4}$

Species:

Running:

Output: