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+1/2,y+1/2,-z+1/2,+1	{ 2₀₁₀ \| 1/2 1/2 1/2 }
3	-x,-y,-z,+1	{ -1 \| 0 }
4	x+1/2,-y+1/2,z+1/2,+1	{ m₀₁₀ \| 1/2 1/2 1/2 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,y,-z,+1	2₀₁₀
3	-x,-y,-z,+1	-1
4	x,-y,z,+1	m₀₁₀

Label	Atom type	x	y	z	Multiplicity
P1	P	0.99580	0.61360	0.24300	4
O1	O	0.80170	0.50340	0.10960	4
O2	O	0.95170	0.73510	0.38160	4
O3	O	0.17940	0.48670	0.37110	4
O4	O	0.06090	0.73040	0.11120	4
O5	O	0.52360	0.63510	0.26030	4
H1	H	0.57400	0.56700	0.21100	4

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	m_x,m_y,m_z	1.50000	0.00000	4.80000
2	0.50000	0.50000	0.50000	-m_x,m_y,-m_z	-1.50000	0.00000	-4.80000

Atom	x	y	z	Symmetry constraints on M	M_x	M_z
1	0.27520	0.73270	0.00760	m_x,m_y,m_z	1.50000	4.80000
2	0.22480	0.23270	0.49240	-m_x,m_y,-m_z	-1.50000	-4.80000
3	0.72480	0.26730	0.99240	m_x,m_y,m_z	1.50000	4.80000
4	0.77520	0.76730	0.50760	-m_x,m_y,-m_z	-1.50000	-4.80000

Atom	x	y	z
1	0.99580	0.61360	0.24300
2	0.50420	0.11360	0.25700
3	0.00420	0.38640	0.75700
4	0.49580	0.88640	0.74300

Atom	x	y	z
1	0.80170	0.50340	0.10960
2	0.69830	0.00340	0.39040
3	0.19830	0.49660	0.89040
4	0.30170	0.99660	0.60960

Atom	x	y	z
1	0.95170	0.73510	0.38160
2	0.54830	0.23510	0.11840
3	0.04830	0.26490	0.61840
4	0.45170	0.76490	0.88160

Atom	x	y	z
1	0.17940	0.48670	0.37110
2	0.32060	0.98670	0.12890
3	0.82060	0.51330	0.62890
4	0.67940	0.01330	0.87110

Atom	x	y	z
1	0.06090	0.73040	0.11120
2	0.43910	0.23040	0.38880
3	0.93910	0.26960	0.88880
4	0.56090	0.76960	0.61120

Atom	x	y	z
1	0.52360	0.63510	0.26030
2	0.97640	0.13510	0.23970
3	0.47640	0.36490	0.73970
4	0.02360	0.86490	0.76030

Atom	x	y	z
1	0.57400	0.56700	0.21100
2	0.92600	0.06700	0.28900
3	0.42600	0.43300	0.78900
4	0.07400	0.93300	0.71100

Reference: M. Poienar, F. Damay, J. Rouquette, V. Ranieri, S. Malo, A. Maignan, E. Elkaïm, J. Haines and C. Martin, Journal of Solid State Chemistry (2020) 287 121357.
DOI: 10.1016/j.jssc.2020.121357
Atomic positions from: ICSD #91881

Parent space group (paramagnetic phase): P2₁/c (#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: 160K K
Experiment Temperature: 1.5 K

Lattice parameters of the magnetic unit cell:
7.30650 7.50260 7.41050 90.00 118.49 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: P2₁/c (#14.75) (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.1 (5.1.12)
    [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]

Label	Atom type	x	y	z	Multiplicity	Symmetry constraints on M	M_x	M_y	M_z	\|M\|
Fe1	Fe	0.00000	0.00000	0.00000	2	m_x,m_y,m_z	1.5(1)	0.0	4.8(1)	4.29
Fe2	Fe	0.27520	0.73270	0.00760	4	m_x,m_y,m_z	1.5	0.0	4.8	4.29

Atom	x	y	z	Symmetry constraints on M	M_x	M_y	M_z
1	0.00000	0.00000	0.00000	m_x,m_y,m_z	1.50000	0.00000	4.80000
2	0.50000	0.50000	0.50000	-m_x,m_y,-m_z	-1.50000	0.00000	-4.80000

Atom	x	y	z	Symmetry constraints on M	M_x	M_z
1	0.27520	0.73270	0.00760	m_x,m_y,m_z	1.50000	4.80000
2	0.22480	0.23270	0.49240	-m_x,m_y,-m_z	-1.50000	-4.80000
3	0.72480	0.26730	0.99240	m_x,m_y,m_z	1.50000	4.80000
4	0.77520	0.76730	0.50760	-m_x,m_y,-m_z	-1.50000	-4.80000

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

Active Irreps:

label	dim. small irrep	dim. full irrep	action	number of modes
mGM1+	1	1	primary	6

Comments:

NPD
Position structure from a determination at 110K by other work (retrieved from ICSD)
Non-standard setting P2_1/n of parent space group
The parent structure is reported to have a structural distortion resulting in a lower parent space group P2_1 and a supercell, but the magnetic structure model is given neglecting this distortion and taking an average P2_1/n structure as parent reference.
Moments of the two different Fe sites have been constrained in the refinement to be parallel and have equal moduli

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry (4 possible)
1-dim irrep as primary

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https://www.cryst.ehu.es

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

Fe3(PO4)2(OH)2 (#0.392)

Fe₃(PO₄)₂(OH)₂ (#0.392)