Fe$_{2}$(CO)$_{9}$ ($F4_{1}$) Structure: A9B2C9_hP40_176_hi_f

Basis vectors

		Lattice coordinates		Cartesian coordinates	Wyckoff position	Atom type
$B_{1}$	=	$\frac{1}{3} a_{1} + \frac{2}{3} a_{2} + z_{1} a_{3}$	=	$\frac{1}{2} a \hat{x} + \frac{3}{6} a \hat{y} + c z_{1} \hat{z}$	(4f)	Fe I
$B_{2}$	=	$\frac{2}{3} a_{1} + \frac{1}{3} a_{2} + (z_{1} + \frac{1}{2}) a_{3}$	=	$\frac{1}{2} a \hat{x} - \frac{3}{6} a \hat{y} + c (z_{1} + \frac{1}{2}) \hat{z}$	(4f)	Fe I
$B_{3}$	=	$\frac{2}{3} a_{1} + \frac{1}{3} a_{2} - z_{1} a_{3}$	=	$\frac{1}{2} a \hat{x} - \frac{3}{6} a \hat{y} - c z_{1} \hat{z}$	(4f)	Fe I
$B_{4}$	=	$\frac{1}{3} a_{1} + \frac{2}{3} a_{2} - (z_{1} - \frac{1}{2}) a_{3}$	=	$\frac{1}{2} a \hat{x} + \frac{3}{6} a \hat{y} - c (z_{1} - \frac{1}{2}) \hat{z}$	(4f)	Fe I
$B_{5}$	=	$x_{2} a_{1} + y_{2} a_{2} + \frac{1}{4} a_{3}$	=	$\frac{1}{2} a (x_{2} + y_{2}) \hat{x} - \frac{3}{2} a (x_{2} - y_{2}) \hat{y} + \frac{1}{4} c \hat{z}$	(6h)	C I
$B_{6}$	=	$- y_{2} a_{1} + (x_{2} - y_{2}) a_{2} + \frac{1}{4} a_{3}$	=	$\frac{1}{2} a (x_{2} - 2 y_{2}) \hat{x} + \frac{3}{2} a x_{2} \hat{y} + \frac{1}{4} c \hat{z}$	(6h)	C I
$B_{7}$	=	$- (x_{2} - y_{2}) a_{1} - x_{2} a_{2} + \frac{1}{4} a_{3}$	=	$- \frac{1}{2} a (2 x_{2} - y_{2}) \hat{x} - \frac{3}{2} a y_{2} \hat{y} + \frac{1}{4} c \hat{z}$	(6h)	C I
$B_{8}$	=	$- x_{2} a_{1} - y_{2} a_{2} + \frac{3}{4} a_{3}$	=	$- \frac{1}{2} a (x_{2} + y_{2}) \hat{x} + \frac{3}{2} a (x_{2} - y_{2}) \hat{y} + \frac{3}{4} c \hat{z}$	(6h)	C I
$B_{9}$	=	$y_{2} a_{1} - (x_{2} - y_{2}) a_{2} + \frac{3}{4} a_{3}$	=	$\frac{1}{2} a (- x_{2} + 2 y_{2}) \hat{x} - \frac{3}{2} a x_{2} \hat{y} + \frac{3}{4} c \hat{z}$	(6h)	C I
$B_{10}$	=	$(x_{2} - y_{2}) a_{1} + x_{2} a_{2} + \frac{3}{4} a_{3}$	=	$\frac{1}{2} a (2 x_{2} - y_{2}) \hat{x} + \frac{3}{2} a y_{2} \hat{y} + \frac{3}{4} c \hat{z}$	(6h)	C I
$B_{11}$	=	$x_{3} a_{1} + y_{3} a_{2} + \frac{1}{4} a_{3}$	=	$\frac{1}{2} a (x_{3} + y_{3}) \hat{x} - \frac{3}{2} a (x_{3} - y_{3}) \hat{y} + \frac{1}{4} c \hat{z}$	(6h)	O I
$B_{12}$	=	$- y_{3} a_{1} + (x_{3} - y_{3}) a_{2} + \frac{1}{4} a_{3}$	=	$\frac{1}{2} a (x_{3} - 2 y_{3}) \hat{x} + \frac{3}{2} a x_{3} \hat{y} + \frac{1}{4} c \hat{z}$	(6h)	O I
$B_{13}$	=	$- (x_{3} - y_{3}) a_{1} - x_{3} a_{2} + \frac{1}{4} a_{3}$	=	$- \frac{1}{2} a (2 x_{3} - y_{3}) \hat{x} - \frac{3}{2} a y_{3} \hat{y} + \frac{1}{4} c \hat{z}$	(6h)	O I
$B_{14}$	=	$- x_{3} a_{1} - y_{3} a_{2} + \frac{3}{4} a_{3}$	=	$- \frac{1}{2} a (x_{3} + y_{3}) \hat{x} + \frac{3}{2} a (x_{3} - y_{3}) \hat{y} + \frac{3}{4} c \hat{z}$	(6h)	O I
$B_{15}$	=	$y_{3} a_{1} - (x_{3} - y_{3}) a_{2} + \frac{3}{4} a_{3}$	=	$\frac{1}{2} a (- x_{3} + 2 y_{3}) \hat{x} - \frac{3}{2} a x_{3} \hat{y} + \frac{3}{4} c \hat{z}$	(6h)	O I
$B_{16}$	=	$(x_{3} - y_{3}) a_{1} + x_{3} a_{2} + \frac{3}{4} a_{3}$	=	$\frac{1}{2} a (2 x_{3} - y_{3}) \hat{x} + \frac{3}{2} a y_{3} \hat{y} + \frac{3}{4} c \hat{z}$	(6h)	O I
$B_{17}$	=	$x_{4} a_{1} + y_{4} a_{2} + z_{4} a_{3}$	=	$\frac{1}{2} a (x_{4} + y_{4}) \hat{x} - \frac{3}{2} a (x_{4} - y_{4}) \hat{y} + c z_{4} \hat{z}$	(12i)	C II
$B_{18}$	=	$- y_{4} a_{1} + (x_{4} - y_{4}) a_{2} + z_{4} a_{3}$	=	$\frac{1}{2} a (x_{4} - 2 y_{4}) \hat{x} + \frac{3}{2} a x_{4} \hat{y} + c z_{4} \hat{z}$	(12i)	C II
$B_{19}$	=	$- (x_{4} - y_{4}) a_{1} - x_{4} a_{2} + z_{4} a_{3}$	=	$- \frac{1}{2} a (2 x_{4} - y_{4}) \hat{x} - \frac{3}{2} a y_{4} \hat{y} + c z_{4} \hat{z}$	(12i)	C II
$B_{20}$	=	$- x_{4} a_{1} - y_{4} a_{2} + (z_{4} + \frac{1}{2}) a_{3}$	=	$- \frac{1}{2} a (x_{4} + y_{4}) \hat{x} + \frac{3}{2} a (x_{4} - y_{4}) \hat{y} + c (z_{4} + \frac{1}{2}) \hat{z}$	(12i)	C II
$B_{21}$	=	$y_{4} a_{1} - (x_{4} - y_{4}) a_{2} + (z_{4} + \frac{1}{2}) a_{3}$	=	$\frac{1}{2} a (- x_{4} + 2 y_{4}) \hat{x} - \frac{3}{2} a x_{4} \hat{y} + c (z_{4} + \frac{1}{2}) \hat{z}$	(12i)	C II
$B_{22}$	=	$(x_{4} - y_{4}) a_{1} + x_{4} a_{2} + (z_{4} + \frac{1}{2}) a_{3}$	=	$\frac{1}{2} a (2 x_{4} - y_{4}) \hat{x} + \frac{3}{2} a y_{4} \hat{y} + c (z_{4} + \frac{1}{2}) \hat{z}$	(12i)	C II
$B_{23}$	=	$- x_{4} a_{1} - y_{4} a_{2} - z_{4} a_{3}$	=	$- \frac{1}{2} a (x_{4} + y_{4}) \hat{x} + \frac{3}{2} a (x_{4} - y_{4}) \hat{y} - c z_{4} \hat{z}$	(12i)	C II
$B_{24}$	=	$y_{4} a_{1} - (x_{4} - y_{4}) a_{2} - z_{4} a_{3}$	=	$\frac{1}{2} a (- x_{4} + 2 y_{4}) \hat{x} - \frac{3}{2} a x_{4} \hat{y} - c z_{4} \hat{z}$	(12i)	C II
$B_{25}$	=	$(x_{4} - y_{4}) a_{1} + x_{4} a_{2} - z_{4} a_{3}$	=	$\frac{1}{2} a (2 x_{4} - y_{4}) \hat{x} + \frac{3}{2} a y_{4} \hat{y} - c z_{4} \hat{z}$	(12i)	C II
$B_{26}$	=	$x_{4} a_{1} + y_{4} a_{2} - (z_{4} - \frac{1}{2}) a_{3}$	=	$\frac{1}{2} a (x_{4} + y_{4}) \hat{x} - \frac{3}{2} a (x_{4} - y_{4}) \hat{y} - c (z_{4} - \frac{1}{2}) \hat{z}$	(12i)	C II
$B_{27}$	=	$- y_{4} a_{1} + (x_{4} - y_{4}) a_{2} - (z_{4} - \frac{1}{2}) a_{3}$	=	$\frac{1}{2} a (x_{4} - 2 y_{4}) \hat{x} + \frac{3}{2} a x_{4} \hat{y} - c (z_{4} - \frac{1}{2}) \hat{z}$	(12i)	C II
$B_{28}$	=	$- (x_{4} - y_{4}) a_{1} - x_{4} a_{2} - (z_{4} - \frac{1}{2}) a_{3}$	=	$- \frac{1}{2} a (2 x_{4} - y_{4}) \hat{x} - \frac{3}{2} a y_{4} \hat{y} - c (z_{4} - \frac{1}{2}) \hat{z}$	(12i)	C II
$B_{29}$	=	$x_{5} a_{1} + y_{5} a_{2} + z_{5} a_{3}$	=	$\frac{1}{2} a (x_{5} + y_{5}) \hat{x} - \frac{3}{2} a (x_{5} - y_{5}) \hat{y} + c z_{5} \hat{z}$	(12i)	O II
$B_{30}$	=	$- y_{5} a_{1} + (x_{5} - y_{5}) a_{2} + z_{5} a_{3}$	=	$\frac{1}{2} a (x_{5} - 2 y_{5}) \hat{x} + \frac{3}{2} a x_{5} \hat{y} + c z_{5} \hat{z}$	(12i)	O II
$B_{31}$	=	$- (x_{5} - y_{5}) a_{1} - x_{5} a_{2} + z_{5} a_{3}$	=	$- \frac{1}{2} a (2 x_{5} - y_{5}) \hat{x} - \frac{3}{2} a y_{5} \hat{y} + c z_{5} \hat{z}$	(12i)	O II
$B_{32}$	=	$- x_{5} a_{1} - y_{5} a_{2} + (z_{5} + \frac{1}{2}) a_{3}$	=	$- \frac{1}{2} a (x_{5} + y_{5}) \hat{x} + \frac{3}{2} a (x_{5} - y_{5}) \hat{y} + c (z_{5} + \frac{1}{2}) \hat{z}$	(12i)	O II
$B_{33}$	=	$y_{5} a_{1} - (x_{5} - y_{5}) a_{2} + (z_{5} + \frac{1}{2}) a_{3}$	=	$\frac{1}{2} a (- x_{5} + 2 y_{5}) \hat{x} - \frac{3}{2} a x_{5} \hat{y} + c (z_{5} + \frac{1}{2}) \hat{z}$	(12i)	O II
$B_{34}$	=	$(x_{5} - y_{5}) a_{1} + x_{5} a_{2} + (z_{5} + \frac{1}{2}) a_{3}$	=	$\frac{1}{2} a (2 x_{5} - y_{5}) \hat{x} + \frac{3}{2} a y_{5} \hat{y} + c (z_{5} + \frac{1}{2}) \hat{z}$	(12i)	O II
$B_{35}$	=	$- x_{5} a_{1} - y_{5} a_{2} - z_{5} a_{3}$	=	$- \frac{1}{2} a (x_{5} + y_{5}) \hat{x} + \frac{3}{2} a (x_{5} - y_{5}) \hat{y} - c z_{5} \hat{z}$	(12i)	O II
$B_{36}$	=	$y_{5} a_{1} - (x_{5} - y_{5}) a_{2} - z_{5} a_{3}$	=	$\frac{1}{2} a (- x_{5} + 2 y_{5}) \hat{x} - \frac{3}{2} a x_{5} \hat{y} - c z_{5} \hat{z}$	(12i)	O II
$B_{37}$	=	$(x_{5} - y_{5}) a_{1} + x_{5} a_{2} - z_{5} a_{3}$	=	$\frac{1}{2} a (2 x_{5} - y_{5}) \hat{x} + \frac{3}{2} a y_{5} \hat{y} - c z_{5} \hat{z}$	(12i)	O II
$B_{38}$	=	$x_{5} a_{1} + y_{5} a_{2} - (z_{5} - \frac{1}{2}) a_{3}$	=	$\frac{1}{2} a (x_{5} + y_{5}) \hat{x} - \frac{3}{2} a (x_{5} - y_{5}) \hat{y} - c (z_{5} - \frac{1}{2}) \hat{z}$	(12i)	O II
$B_{39}$	=	$- y_{5} a_{1} + (x_{5} - y_{5}) a_{2} - (z_{5} - \frac{1}{2}) a_{3}$	=	$\frac{1}{2} a (x_{5} - 2 y_{5}) \hat{x} + \frac{3}{2} a x_{5} \hat{y} - c (z_{5} - \frac{1}{2}) \hat{z}$	(12i)	O II
$B_{40}$	=	$- (x_{5} - y_{5}) a_{1} - x_{5} a_{2} - (z_{5} - \frac{1}{2}) a_{3}$	=	$- \frac{1}{2} a (2 x_{5} - y_{5}) \hat{x} - \frac{3}{2} a y_{5} \hat{y} - c (z_{5} - \frac{1}{2}) \hat{z}$	(12i)	O II

Prototype	C $_{9}$ Fe $_{2}$ O $_{9}$
AFLOW prototype label	A9B2C9_hP40_176_hi_f_hi-001
Strukturbericht designation	$F 4_{1}$
ICSD	6010
Pearson symbol	hP40
Space group number	176
Space group symbol	$P 6_{3} / m$
AFLOW prototype command	aflow --proto=A9B2C9_hP40_176_hi_f_hi-001 --params= $a, c / a, z_{1}, x_{2}, y_{2}, x_{3}, y_{3}, x_{4}, y_{4}, z_{4}, x_{5}, y_{5}, z_{5}$

Encyclopedia of Crystallographic Prototypes

Fe $_{2}$ (CO) $_{9}$ ( $F 4_{1}$ ) Structure: A9B2C9_hP40_176_hi_f_hi-001

Hexagonal primitive vectors

References

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Encyclopedia of Crystallographic Prototypes

Fe2​(CO)9​ (F41​) Structure: A9B2C9_hP40_176_hi_f_hi-001

Hexagonal primitive vectors

References

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Output:

Fe $_{2}$ (CO) $_{9}$ ( $F 4_{1}$ ) Structure: A9B2C9_hP40_176_hi_f_hi-001