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,z+1/2,+1	{ 2₀₀₁ \| 1/2 0 1/2 }
3	-x+1/2,y+1/2,z+1/2,+1	{ m₁₀₀ \| 1/2 1/2 1/2 }
4	x,-y+1/2,z,+1	{ m₀₁₀ \| 0 1/2 0 }
5	x+1/2,-y+1/2,-z+1/2,-1	{ 2'₁₀₀ \| 1/2 1/2 1/2 }
6	-x,y+1/2,-z,-1	{ 2'₀₁₀ \| 0 1/2 0 }
7	-x,-y,-z,-1	{ -1' \| 0 }
8	x+1/2,y,-z+1/2,-1	{ m'₀₀₁ \| 1/2 0 1/2 }

N	(x,y,z)	Seitz notation
1	x,y,z,+1	1
2	-x,-y,z,+1	2₀₀₁
3	-x,y,z,+1	m₁₀₀
4	x,-y,z,+1	m₀₁₀
5	x,-y,-z,-1	2'₁₀₀
6	-x,y,-z,-1	2'₀₁₀
7	-x,-y,-z,-1	-1'
8	x,y,-z,-1	m'₀₀₁

Label	Atom type	x	y	z	Multiplicity
Li1	Li	0.00000	0.00000	0.00000	4
P1	P	0.0942(4)	0.25	0.4173(8)	4
O1	O	0.0965(4)	0.25	0.746(1)	4
O2	O	0.4554(3)	0.25	0.2056(9)	4
O3	O	0.1664(3)	0.0438(4)	0.2801(6)	8

Atom	x	y	z	Symmetry constraints on M	M_y
1	0.27580	0.25000	0.98300	0,m_y,0	3.28000
2	0.22420	0.75000	0.48300	0,-m_y,0	-3.28000
3	0.77580	0.25000	0.51700	0,m_y,0	3.28000
4	0.72420	0.75000	0.01700	0,-m_y,0	-3.28000

Atom	x	y	z
1	0.00000	0.00000	0.00000
2	0.50000	0.00000	0.50000
3	0.50000	0.50000	0.50000
4	0.00000	0.50000	0.00000

Atom	x	y	z
1	0.09420	0.25000	0.41730
2	0.40580	0.75000	0.91730
3	0.59420	0.25000	0.08270
4	0.90580	0.75000	0.58270

Atom	x	y	z
1	0.09650	0.25000	0.74600
2	0.40350	0.75000	0.24600
3	0.59650	0.25000	0.75400
4	0.90350	0.75000	0.25400

Atom	x	y	z
1	0.45540	0.25000	0.20560
2	0.04460	0.75000	0.70560
3	0.95540	0.25000	0.29440
4	0.54460	0.75000	0.79440

Atom	x	y	z
1	0.16640	0.04380	0.28010
2	0.33360	0.95620	0.78010
3	0.33360	0.54380	0.78010
4	0.16640	0.45620	0.28010
5	0.66640	0.45620	0.21990
6	0.83360	0.54380	0.71990
7	0.83360	0.95620	0.71990
8	0.66640	0.04380	0.21990

Reference: S. Gnewuch and E.E. Rodriguez, Inorganic Chemistry (2020) 59 5883-5895.
DOI: 10.1021/acs.inorgchem.9b03545
Atomic positions from: same reference

Parent space group (paramagnetic phase): Pnma (#62)
Propagation vector: k1 (0, 0, 0)

Transition Temperature: 21.7 K
Experiment Temperature: 10 K

Lattice parameters of the magnetic unit cell:
10.1877(3) 5.9073(2) 4.6891(1) 90.00 90.00 90.00
Transformation from parent structure: (a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: Pnma' (#62.445) (standard setting)
    [View symmetry operations]
Transformation to a standard setting: (a,b,c;0,0,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: m'mm (8.3.26)
    [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\|
Co1	Co	0.2758(7)	0.25	0.983(2)	4	0,m_y,0	0.0	3.28(4)	0.0	3.28

Atom	x	y	z	Symmetry constraints on M	M_y
1	0.27580	0.25000	0.98300	0,m_y,0	3.28000
2	0.22420	0.75000	0.48300	0,-m_y,0	-3.28000
3	0.77580	0.25000	0.51700	0,m_y,0	3.28000
4	0.72420	0.75000	0.01700	0,-m_y,0	-3.28000

[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	1

Comments:

NPD
See #0.193 for a similar model of this structure
See #0.384 and #0.385 for different models of this phase with lower symmetries

Comments (symmetry):

1k magnetic structure
k-maximal magnetic symmetry (8 possible)
1-dim irrep as primary
Symmetry-allowed linear magnetoelectricity

Bilbao Crystallographic Server
https://www.cryst.ehu.es

For comments, please mail to
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MAGNDATA: A Collection of magnetic structures with portable cif-type files

LiCoPO4 (#0.383)

LiCoPO₄ (#0.383)