Encyclopedia of Crystallographic Prototypes

AFLOW Prototype: ABC5_oC28_63_c_a_c2f-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.

Links to this page

https://aflow.org/p/BN2Z
or https://aflow.org/p/ABC5_oC28_63_c_a_c2f-001
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NbNiTe$_{5}$ Structure: ABC5_oC28_63_c_a_c2f-001

Picture of Structure; Click for Big Picture
Prototype NbNiTe$_{5}$
AFLOW prototype label ABC5_oC28_63_c_a_c2f-001
ICSD 73316
Pearson symbol oC28
Space group number 63
Space group symbol $Cmcm$
AFLOW prototype command aflow --proto=ABC5_oC28_63_c_a_c2f-001
--params=$a, \allowbreak b/a, \allowbreak c/a, \allowbreak y_{2}, \allowbreak y_{3}, \allowbreak y_{4}, \allowbreak z_{4}, \allowbreak y_{5}, \allowbreak z_{5}$

Other compounds with this structure

LaMgTe$_{5}$,  TaNiTe$_{5}$,  TaPtTe$_{5}$


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

Basis vectors

Lattice coordinates Cartesian coordinates Wyckoff position Atom type
$\mathbf{B_{1}}$ = $0$ = $0$ (4a) Ni I
$\mathbf{B_{2}}$ = $\frac{1}{2} \, \mathbf{a}_{3}$ = $\frac{1}{2}c \,\mathbf{\hat{z}}$ (4a) Ni I
$\mathbf{B_{3}}$ = $- y_{2} \, \mathbf{a}_{1}+y_{2} \, \mathbf{a}_{2}+\frac{1}{4} \, \mathbf{a}_{3}$ = $b y_{2} \,\mathbf{\hat{y}}+\frac{1}{4}c \,\mathbf{\hat{z}}$ (4c) Nb I
$\mathbf{B_{4}}$ = $y_{2} \, \mathbf{a}_{1}- y_{2} \, \mathbf{a}_{2}+\frac{3}{4} \, \mathbf{a}_{3}$ = $- b y_{2} \,\mathbf{\hat{y}}+\frac{3}{4}c \,\mathbf{\hat{z}}$ (4c) Nb I
$\mathbf{B_{5}}$ = $- y_{3} \, \mathbf{a}_{1}+y_{3} \, \mathbf{a}_{2}+\frac{1}{4} \, \mathbf{a}_{3}$ = $b y_{3} \,\mathbf{\hat{y}}+\frac{1}{4}c \,\mathbf{\hat{z}}$ (4c) Te I
$\mathbf{B_{6}}$ = $y_{3} \, \mathbf{a}_{1}- y_{3} \, \mathbf{a}_{2}+\frac{3}{4} \, \mathbf{a}_{3}$ = $- b y_{3} \,\mathbf{\hat{y}}+\frac{3}{4}c \,\mathbf{\hat{z}}$ (4c) Te I
$\mathbf{B_{7}}$ = $- y_{4} \, \mathbf{a}_{1}+y_{4} \, \mathbf{a}_{2}+z_{4} \, \mathbf{a}_{3}$ = $b y_{4} \,\mathbf{\hat{y}}+c z_{4} \,\mathbf{\hat{z}}$ (8f) Te II
$\mathbf{B_{8}}$ = $y_{4} \, \mathbf{a}_{1}- y_{4} \, \mathbf{a}_{2}+\left(z_{4} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ = $- b y_{4} \,\mathbf{\hat{y}}+c \left(z_{4} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ (8f) Te II
$\mathbf{B_{9}}$ = $- y_{4} \, \mathbf{a}_{1}+y_{4} \, \mathbf{a}_{2}- \left(z_{4} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ = $b y_{4} \,\mathbf{\hat{y}}- c \left(z_{4} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ (8f) Te II
$\mathbf{B_{10}}$ = $y_{4} \, \mathbf{a}_{1}- y_{4} \, \mathbf{a}_{2}- z_{4} \, \mathbf{a}_{3}$ = $- b y_{4} \,\mathbf{\hat{y}}- c z_{4} \,\mathbf{\hat{z}}$ (8f) Te II
$\mathbf{B_{11}}$ = $- y_{5} \, \mathbf{a}_{1}+y_{5} \, \mathbf{a}_{2}+z_{5} \, \mathbf{a}_{3}$ = $b y_{5} \,\mathbf{\hat{y}}+c z_{5} \,\mathbf{\hat{z}}$ (8f) Te III
$\mathbf{B_{12}}$ = $y_{5} \, \mathbf{a}_{1}- y_{5} \, \mathbf{a}_{2}+\left(z_{5} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ = $- b y_{5} \,\mathbf{\hat{y}}+c \left(z_{5} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ (8f) Te III
$\mathbf{B_{13}}$ = $- y_{5} \, \mathbf{a}_{1}+y_{5} \, \mathbf{a}_{2}- \left(z_{5} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ = $b y_{5} \,\mathbf{\hat{y}}- c \left(z_{5} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ (8f) Te III
$\mathbf{B_{14}}$ = $y_{5} \, \mathbf{a}_{1}- y_{5} \, \mathbf{a}_{2}- z_{5} \, \mathbf{a}_{3}$ = $- b y_{5} \,\mathbf{\hat{y}}- c z_{5} \,\mathbf{\hat{z}}$ (8f) Te III

References

  • E. W. Liimatta and J. A. Ibers, Synthesis, structure, and physical properties of the new layered ternary chalcogenide NbNiTe$_{5}$, J. Solid State Chem. 71, 384–389 (1987), doi:10.1016/0022-4596(87)90246-5.

Prototype Generator

aflow --proto=ABC5_oC28_63_c_a_c2f --params=$a,b/a,c/a,y_{2},y_{3},y_{4},z_{4},y_{5},z_{5}$

Species:

Running:

Output: