Nb3O7F Structure : A3B8_oC22_65_ag_bd2gh

Picture of Structure; Click for Big Picture
Prototype : FNb3O7
AFLOW prototype label : A3B8_oC22_65_ag_bd2gh
Strukturbericht designation : None
Pearson symbol : oC22
Space group number : 65
Space group symbol : $Cmmm$
AFLOW prototype command : aflow --proto=A3B8_oC22_65_ag_bd2gh
--params=
$a$,$b/a$,$c/a$,$x_{4}$,$x_{5}$,$x_{6}$,$x_{7}$


Other compounds with this structure

  • Nb3O7(OH)

  • (Andersson, 1964) was not able to distinguish between the oxygen and fluorine atoms, so it is assumed that the fluorine is distributed randomly on the oxygen sites.

Base-centered Orthorhombic primitive vectors:

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

Basis vectors:

\[ \begin{array}{ccccccc} & & \mbox{Lattice Coordinates} & & \mbox{Cartesian Coordinates} &\mbox{Wyckoff Position} & \mbox{Atom Type} \\ \mathbf{B}_{1} & = & 0 \, \mathbf{a}_{1} + 0 \, \mathbf{a}_{2} + 0 \, \mathbf{a}_{3} & = & 0 \, \mathbf{\hat{x}} + 0 \, \mathbf{\hat{y}} + 0 \, \mathbf{\hat{z}} & \left(2a\right) & \mbox{Nb I} \\ \mathbf{B}_{2} & = & \frac{1}{2} \, \mathbf{a}_{1} + \frac{1}{2} \, \mathbf{a}_{2} & = & \frac{1}{2}a \, \mathbf{\hat{x}} & \left(2b\right) & \mbox{O I} \\ \mathbf{B}_{3} & = & \frac{1}{2} \, \mathbf{a}_{3} & = & \frac{1}{2}c \, \mathbf{\hat{z}} & \left(2d\right) & \mbox{O II} \\ \mathbf{B}_{4} & = & x_{4} \, \mathbf{a}_{1} + x_{4} \, \mathbf{a}_{2} & = & x_{4}a \, \mathbf{\hat{x}} & \left(4g\right) & \mbox{Nb II} \\ \mathbf{B}_{5} & = & -x_{4} \, \mathbf{a}_{1}-x_{4} \, \mathbf{a}_{2} & = & -x_{4}a \, \mathbf{\hat{x}} & \left(4g\right) & \mbox{Nb II} \\ \mathbf{B}_{6} & = & x_{5} \, \mathbf{a}_{1} + x_{5} \, \mathbf{a}_{2} & = & x_{5}a \, \mathbf{\hat{x}} & \left(4g\right) & \mbox{O III} \\ \mathbf{B}_{7} & = & -x_{5} \, \mathbf{a}_{1}-x_{5} \, \mathbf{a}_{2} & = & -x_{5}a \, \mathbf{\hat{x}} & \left(4g\right) & \mbox{O III} \\ \mathbf{B}_{8} & = & x_{6} \, \mathbf{a}_{1} + x_{6} \, \mathbf{a}_{2} & = & x_{6}a \, \mathbf{\hat{x}} & \left(4g\right) & \mbox{O IV} \\ \mathbf{B}_{9} & = & -x_{6} \, \mathbf{a}_{1}-x_{6} \, \mathbf{a}_{2} & = & -x_{6}a \, \mathbf{\hat{x}} & \left(4g\right) & \mbox{O IV} \\ \mathbf{B}_{10} & = & x_{7} \, \mathbf{a}_{1} + x_{7} \, \mathbf{a}_{2} + \frac{1}{2} \, \mathbf{a}_{3} & = & x_{7}a \, \mathbf{\hat{x}} + \frac{1}{2}c \, \mathbf{\hat{z}} & \left(4h\right) & \mbox{O V} \\ \mathbf{B}_{11} & = & -x_{7} \, \mathbf{a}_{1}-x_{7} \, \mathbf{a}_{2} + \frac{1}{2} \, \mathbf{a}_{3} & = & -x_{7}a \, \mathbf{\hat{x}} + \frac{1}{2}c \, \mathbf{\hat{z}} & \left(4h\right) & \mbox{O V} \\ \end{array} \]

References

Geometry files


Prototype Generator

aflow --proto=A3B8_oC22_65_ag_bd2gh --params=

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