CaO$_{2}$(H$_{2}$O)$_{8}$ Structure: AB8C2_tP22_124_a_n

Basis vectors

		Lattice coordinates		Cartesian coordinates	Wyckoff position	Atom type
$B_{1}$	=	$\frac{1}{4} a_{3}$	=	$\frac{1}{4} c \hat{z}$	(2a)	Ca I
$B_{2}$	=	$\frac{3}{4} a_{3}$	=	$\frac{3}{4} c \hat{z}$	(2a)	Ca I
$B_{3}$	=	$\frac{1}{2} a_{1} + \frac{1}{2} a_{2} + z_{2} a_{3}$	=	$\frac{1}{2} a \hat{x} + \frac{1}{2} a \hat{y} + c z_{2} \hat{z}$	(4h)	O I
$B_{4}$	=	$\frac{1}{2} a_{1} + \frac{1}{2} a_{2} - (z_{2} - \frac{1}{2}) a_{3}$	=	$\frac{1}{2} a \hat{x} + \frac{1}{2} a \hat{y} - c (z_{2} - \frac{1}{2}) \hat{z}$	(4h)	O I
$B_{5}$	=	$\frac{1}{2} a_{1} + \frac{1}{2} a_{2} - z_{2} a_{3}$	=	$\frac{1}{2} a \hat{x} + \frac{1}{2} a \hat{y} - c z_{2} \hat{z}$	(4h)	O I
$B_{6}$	=	$\frac{1}{2} a_{1} + \frac{1}{2} a_{2} + (z_{2} + \frac{1}{2}) a_{3}$	=	$\frac{1}{2} a \hat{x} + \frac{1}{2} a \hat{y} + c (z_{2} + \frac{1}{2}) \hat{z}$	(4h)	O I
$B_{7}$	=	$x_{3} a_{1} + y_{3} a_{2} + z_{3} a_{3}$	=	$a x_{3} \hat{x} + a y_{3} \hat{y} + c z_{3} \hat{z}$	(16n)	H I
$B_{8}$	=	$- x_{3} a_{1} - y_{3} a_{2} + z_{3} a_{3}$	=	$- a x_{3} \hat{x} - a y_{3} \hat{y} + c z_{3} \hat{z}$	(16n)	H I
$B_{9}$	=	$- y_{3} a_{1} + x_{3} a_{2} + z_{3} a_{3}$	=	$- a y_{3} \hat{x} + a x_{3} \hat{y} + c z_{3} \hat{z}$	(16n)	H I
$B_{10}$	=	$y_{3} a_{1} - x_{3} a_{2} + z_{3} a_{3}$	=	$a y_{3} \hat{x} - a x_{3} \hat{y} + c z_{3} \hat{z}$	(16n)	H I
$B_{11}$	=	$- x_{3} a_{1} + y_{3} a_{2} - (z_{3} - \frac{1}{2}) a_{3}$	=	$- a x_{3} \hat{x} + a y_{3} \hat{y} - c (z_{3} - \frac{1}{2}) \hat{z}$	(16n)	H I
$B_{12}$	=	$x_{3} a_{1} - y_{3} a_{2} - (z_{3} - \frac{1}{2}) a_{3}$	=	$a x_{3} \hat{x} - a y_{3} \hat{y} - c (z_{3} - \frac{1}{2}) \hat{z}$	(16n)	H I
$B_{13}$	=	$y_{3} a_{1} + x_{3} a_{2} - (z_{3} - \frac{1}{2}) a_{3}$	=	$a y_{3} \hat{x} + a x_{3} \hat{y} - c (z_{3} - \frac{1}{2}) \hat{z}$	(16n)	H I
$B_{14}$	=	$- y_{3} a_{1} - x_{3} a_{2} - (z_{3} - \frac{1}{2}) a_{3}$	=	$- a y_{3} \hat{x} - a x_{3} \hat{y} - c (z_{3} - \frac{1}{2}) \hat{z}$	(16n)	H I
$B_{15}$	=	$- x_{3} a_{1} - y_{3} a_{2} - z_{3} a_{3}$	=	$- a x_{3} \hat{x} - a y_{3} \hat{y} - c z_{3} \hat{z}$	(16n)	H I
$B_{16}$	=	$x_{3} a_{1} + y_{3} a_{2} - z_{3} a_{3}$	=	$a x_{3} \hat{x} + a y_{3} \hat{y} - c z_{3} \hat{z}$	(16n)	H I
$B_{17}$	=	$y_{3} a_{1} - x_{3} a_{2} - z_{3} a_{3}$	=	$a y_{3} \hat{x} - a x_{3} \hat{y} - c z_{3} \hat{z}$	(16n)	H I
$B_{18}$	=	$- y_{3} a_{1} + x_{3} a_{2} - z_{3} a_{3}$	=	$- a y_{3} \hat{x} + a x_{3} \hat{y} - c z_{3} \hat{z}$	(16n)	H I
$B_{19}$	=	$x_{3} a_{1} - y_{3} a_{2} + (z_{3} + \frac{1}{2}) a_{3}$	=	$a x_{3} \hat{x} - a y_{3} \hat{y} + c (z_{3} + \frac{1}{2}) \hat{z}$	(16n)	H I
$B_{20}$	=	$- x_{3} a_{1} + y_{3} a_{2} + (z_{3} + \frac{1}{2}) a_{3}$	=	$- a x_{3} \hat{x} + a y_{3} \hat{y} + c (z_{3} + \frac{1}{2}) \hat{z}$	(16n)	H I
$B_{21}$	=	$- y_{3} a_{1} - x_{3} a_{2} + (z_{3} + \frac{1}{2}) a_{3}$	=	$- a y_{3} \hat{x} - a x_{3} \hat{y} + c (z_{3} + \frac{1}{2}) \hat{z}$	(16n)	H I
$B_{22}$	=	$y_{3} a_{1} + x_{3} a_{2} + (z_{3} + \frac{1}{2}) a_{3}$	=	$a y_{3} \hat{x} + a x_{3} \hat{y} + c (z_{3} + \frac{1}{2}) \hat{z}$	(16n)	H I

Prototype	Ca(H $_{2}$ O) $_{8}$ O $_{2}$
AFLOW prototype label	AB8C2_tP22_124_a_n_h-001
ICSD	38168
Pearson symbol	tP22
Space group number	124
Space group symbol	$P 4/ m cc$
AFLOW prototype command	aflow --proto=AB8C2_tP22_124_a_n_h-001 --params= $a, c / a, z_{2}, x_{3}, y_{3}, z_{3}$

Encyclopedia of Crystallographic Prototypes

CaO $_{2}$ (H $_{2}$ O) $_{8}$ Structure: AB8C2_tP22_124_a_n_h-001

Simple Tetragonal primitive vectors

References

Running:

Output:

Encyclopedia of Crystallographic Prototypes

CaO2​(H2​O)8​ Structure: AB8C2_tP22_124_a_n_h-001

Simple Tetragonal primitive vectors

References

Running:

Output:

CaO $_{2}$ (H $_{2}$ O) $_{8}$ Structure: AB8C2_tP22_124_a_n_h-001