MAGNDATA - Collection of Magnetic Structures

MAGNDATA

Collection of Magnetic Structures

MAGNDATA: A Collection of magnetic structures with portable cif-type files

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Magnetic structure with all atoms

Magnetic structure with only magnetic atoms

N	(x,y,z)	Seitz notation
1	x,y,z,+1	{ 1 \| 0 }
2	-x,-y,-z,+1	{ -1 \| 0 }
3	-x+1/2,y+1/2,-z+1/2,-1	{ 2'₀₁₀ \| 1/2 1/2 1/2 }
4	x+1/2,-y+1/2,z+1/2,-1	{ m'₀₁₀ \| 1/2 1/2 1/2 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,-y,-z,+1	-1
3	-x,y,-z,-1	2'₀₁₀
4	x,-y,z,-1	m'₀₁₀

Reference: L. Mazzuca, L. Canadillas-Delgado, O. Fabelo, J.A. Rodriguez-Velamazan, J. Luzon, O. Vallcorba, V. Simonet, C.V. Colin and J. Rodriguez-Carvajal, Chemistry - A European Journal (2017) 24 388-399.
DOI: 10.1002/chem.201703140
Atomic positions from: same reference

Parent space group (paramagnetic phase): P2₁/n (#14) (non-standard)
Transformation to a standard setting: (a,b,a+c;0,0,0)
    [View matrix form]
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 15.9 K
Experiment Temperature: 2 K

Lattice parameters of the magnetic unit cell:
8.14760 8.22576 11.6347 90.0000 92.1946 90.0000
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: P2₁'/c' (#14.79) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (a,b,a+c;0,0,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: 2'/m' (5.5.16)
    [View symmetry operations]
Symmetry-adapted form of material tensors via
Symmetry-adapted form of material tensors for domain-related equivalent structures via

Positions and magnetic moments of symmetry independent atoms:
From now on, magnetic atoms are in boldface and colored in red. Magnetic moments are expressed in units of μB

     [Show only magnetic atoms]                                             Use MVISUALIZE to:
     [Show all the atoms]

Magnetic atoms:

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Co1	Co	0.000000	0.500000	0.000000	2	m_x,m_y,m_z	-2.80(2)	-0.27(18)	0.88(16)	2.98
Co2	Co	0.500000	0.000000	0.000000	2	m_x,m_y,m_z	2.80(2)	0.27(18)	0.88(16)	2.92

Non-magnetic atoms:

Label	Atom type	x	y	z	Multiplicity
N1	N	0.5304(2)	0.4160(2)	0.25642(17)	4
C1	C	0.5573(4)	-0.0104(4)	0.2511(2)	4
O1	O	0.2862(4)	-0.0930(4)	0.0673(2)	4
C2	C	0.2217(4)	-0.2206(4)	0.0288(2)	4
C3	C	0.2811(4)	0.2810(4)	0.0311(2)	4
O2	O	0.2142(4)	0.4016(4)	0.0742(2)	4
O3	O	0.6297(4)	-0.0282(4)	0.1575(2)	4
C4	C	0.4744(4)	0.5875(4)	0.2515(4)	4
O4	O	0.0836(4)	-0.2735(4)	0.0586(2)	4
O5	O	0.4203(4)	0.2282(4)	0.0608(2)	4
O6	O	0.6271(4)	-0.0218(4)	0.3474(2)	4
H1	H	0.6574(7)	0.4129(7)	0.2653(7)	4
H2	H	0.4933(8)	0.3522(8)	0.1820(5)	4
H3	H	0.2891(10)	-0.2913(9)	-0.0329(7)	4
H4	H	0.4247(7)	0.0160(8)	0.2465(5)	4
H5	H	0.5094(11)	0.6441(8)	0.3309(7)	4
H6	H	0.3443(7)	0.5889(7)	0.2413(7)	4
H7	H	0.2156(9)	0.2122(8)	-0.0355(5)	4
H8	H	0.4837(9)	0.3567(8)	0.3245(5)	4
H9	H	0.5286(13)	0.6489(9)	0.1813(7)	4

[Show all atoms in unit cell and their moment relations]

Positions and magnetic moments of all atoms in unit cell, with magnetic moment relations explicitly given:

Magnetic atoms:

Set of atoms in the unit cell related by symmetry with the magnetic atom Co1:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.50000	0.00000	m_x,m_y,m_z	-2.80000	-0.27000	0.88000
2	0.50000	0.00000	0.50000	m_x,-m_y,m_z	-2.80000	0.27000	0.88000

Set of atoms in the unit cell related by symmetry with the magnetic atom Co2:

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.50000	0.00000	0.00000	m_x,m_y,m_z	2.80000	0.27000	0.88000
2	0.00000	0.50000	0.50000	m_x,-m_y,m_z	2.80000	-0.27000	0.88000

Non-magnetic atoms:

Set of atoms in the unit cell related by symmetry with the atom N1:

Atom	x	y	z
1	0.53040	0.41600	0.25642
2	0.46960	0.58400	0.74358
3	0.96960	0.91600	0.24358
4	0.03040	0.08400	0.75642

Set of atoms in the unit cell related by symmetry with the atom C1:

Atom	x	y	z
1	0.55730	0.98960	0.25110
2	0.44270	0.01040	0.74890
3	0.94270	0.48960	0.24890
4	0.05730	0.51040	0.75110

Set of atoms in the unit cell related by symmetry with the atom O1:

Atom	x	y	z
1	0.28620	0.90700	0.06730
2	0.71380	0.09300	0.93270
3	0.21380	0.40700	0.43270
4	0.78620	0.59300	0.56730

Set of atoms in the unit cell related by symmetry with the atom C2:

Atom	x	y	z
1	0.22170	0.77940	0.02880
2	0.77830	0.22060	0.97120
3	0.27830	0.27940	0.47120
4	0.72170	0.72060	0.52880

Set of atoms in the unit cell related by symmetry with the atom C3:

Atom	x	y	z
1	0.28110	0.28100	0.03110
2	0.71890	0.71900	0.96890
3	0.21890	0.78100	0.46890
4	0.78110	0.21900	0.53110

Set of atoms in the unit cell related by symmetry with the atom O2:

Atom	x	y	z
1	0.21420	0.40160	0.07420
2	0.78580	0.59840	0.92580
3	0.28580	0.90160	0.42580
4	0.71420	0.09840	0.57420

Set of atoms in the unit cell related by symmetry with the atom O3:

Atom	x	y	z
1	0.62970	0.97180	0.15750
2	0.37030	0.02820	0.84250
3	0.87030	0.47180	0.34250
4	0.12970	0.52820	0.65750

Set of atoms in the unit cell related by symmetry with the atom C4:

Atom	x	y	z
1	0.47440	0.58750	0.25150
2	0.52560	0.41250	0.74850
3	0.02560	0.08750	0.24850
4	0.97440	0.91250	0.75150

Set of atoms in the unit cell related by symmetry with the atom O4:

Atom	x	y	z
1	0.08360	0.72650	0.05860
2	0.91640	0.27350	0.94140
3	0.41640	0.22650	0.44140
4	0.58360	0.77350	0.55860

Set of atoms in the unit cell related by symmetry with the atom O5:

Atom	x	y	z
1	0.42030	0.22820	0.06080
2	0.57970	0.77180	0.93920
3	0.07970	0.72820	0.43920
4	0.92030	0.27180	0.56080

Set of atoms in the unit cell related by symmetry with the atom O6:

Atom	x	y	z
1	0.62710	0.97820	0.34740
2	0.37290	0.02180	0.65260
3	0.87290	0.47820	0.15260
4	0.12710	0.52180	0.84740

Set of atoms in the unit cell related by symmetry with the atom H1:

Atom	x	y	z
1	0.65740	0.41290	0.26530
2	0.34260	0.58710	0.73470
3	0.84260	0.91290	0.23470
4	0.15740	0.08710	0.76530

Set of atoms in the unit cell related by symmetry with the atom H2:

Atom	x	y	z
1	0.49330	0.35220	0.18200
2	0.50670	0.64780	0.81800
3	0.00670	0.85220	0.31800
4	0.99330	0.14780	0.68200

Set of atoms in the unit cell related by symmetry with the atom H3:

Atom	x	y	z
1	0.28910	0.70870	0.96710
2	0.71090	0.29130	0.03290
3	0.21090	0.20870	0.53290
4	0.78910	0.79130	0.46710

Set of atoms in the unit cell related by symmetry with the atom H4:

Atom	x	y	z
1	0.42470	0.01600	0.24650
2	0.57530	0.98400	0.75350
3	0.07530	0.51600	0.25350
4	0.92470	0.48400	0.74650

Set of atoms in the unit cell related by symmetry with the atom H5:

Atom	x	y	z
1	0.50940	0.64410	0.33090
2	0.49060	0.35590	0.66910
3	0.99060	0.14410	0.16910
4	0.00940	0.85590	0.83090

Set of atoms in the unit cell related by symmetry with the atom H6:

Atom	x	y	z
1	0.34430	0.58890	0.24130
2	0.65570	0.41110	0.75870
3	0.15570	0.08890	0.25870
4	0.84430	0.91110	0.74130

Set of atoms in the unit cell related by symmetry with the atom H7:

Atom	x	y	z
1	0.21560	0.21220	0.96450
2	0.78440	0.78780	0.03550
3	0.28440	0.71220	0.53550
4	0.71560	0.28780	0.46450

Set of atoms in the unit cell related by symmetry with the atom H8:

Atom	x	y	z
1	0.48370	0.35670	0.32450
2	0.51630	0.64330	0.67550
3	0.01630	0.85670	0.17550
4	0.98370	0.14330	0.82450

Set of atoms in the unit cell related by symmetry with the atom H9:

Atom	x	y	z
1	0.52860	0.64890	0.18130
2	0.47140	0.35110	0.81870
3	0.97140	0.14890	0.31870
4	0.02860	0.85110	0.68130

[Hide]

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Co1	Co	0.000000	0.500000	0.000000	2	m_x,m_y,m_z	-2.80(2)	-0.27(18)	0.88(16)	2.98
Co2	Co	0.500000	0.000000	0.000000	2	m_x,m_y,m_z	2.80(2)	0.27(18)	0.88(16)	2.92

[Show all magnetic atoms in unit cell and their moment relations]

Active Irreps:

label	dim. small irrep	dim. full irrep	action	number of modes
mGM2+	1	1	primary	6

Comments:

NPD
Position structure except for the unit cell parameters from a determination at 135K
Parent phase that is observed below around 80K as a structural distortion from the Pnma phase that is stable at higher temperatures. Coexistence/metaestability of both phases below this temperature. Both exhibit the magnetic ordering of Co (see #0.368).

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry (4 possible)
1-dim irrep as primary
Irrep label used here corresponds to the standard setting of the parent space group
weak FM on the plane ac (the parent P2_1/n setting)

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MAGNDATA: A Collection of magnetic structures with portable cif-type files

(CH3NH3)(Co(COOH)3 (#0.369)

(CH₃NH₃)(Co(COOH)₃ (#0.369)