List Aragonite

General Information

Chemical formula: CaCO₃
Number of formula in unit cell: 4
Space group: #4, Pmcn
Lattice parameters:

a (Å)	b (Å)	c (Å)	α (°)	β (°)	γ (°)	volume (Å3)
4.96062	7.97006	5.74181	90	90	90	227.011

Atom Coordinates

Inequivalent atomic positions

Atom	x	y	z	site
Ca	0.25000	0.41502	0.75770	4c
C	0.25000	0.76160	-0.08080	4c
O1	0.25000	0.92200	-0.09440	4c
O2	0.47500	0.68240	-0.09050	8d

Atoms in primitive cells

	Atom	x	y	z
1	Ca	0.25000	0.41502	0.75770
2	Ca	0.75000	0.58498	0.24230
3	Ca	0.75000	0.91502	0.74230
4	Ca	0.25000	0.08498	0.25770
5	C	0.25000	0.76160	0.91920
6	C	0.75000	0.23840	0.08080
7	C	0.75000	0.26160	0.58080
8	C	0.25000	0.73840	0.41920
9	O	0.25000	0.92200	0.90560
10	O	0.75000	0.07800	0.09440
11	O	0.75000	0.42200	0.59440
12	O	0.25000	0.57800	0.40560
13	O	0.47500	0.68240	0.90950
14	O	0.52500	0.31760	0.09050
15	O	0.52500	0.18240	0.59050
16	O	0.47500	0.81760	0.40950
17	O	0.97500	0.31760	0.09050
18	O	0.02500	0.68240	0.90950
19	O	0.02500	0.81760	0.40950
20	O	0.97500	0.18240	0.59050

Crystal Structure

3D Interactive Structure

Structure source: Aragonite

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