B-IncStrDB

Development and Loss of Ferromagnetism Controlled by the Interplay of Ge Concentration and Mn Vacancies in Structurally Modulated Y₄Mn_1-xGa_12-yGe_y

Authors:

Francisco, Melanie C.; Malliakas, Christos D.; Piccoli, Paula M.B.; Gutmann, Matthias J.; Schultz, Arthur J.; Kanatzidis, Mercouri G.

Journal:

Journal of the American Chemical Society 132 8998-9006 (2010)

DOI:

https://dx.doi.org/10.1021/ja1009986

B-IncStrDB ID: eG9y4DtpscM Entry date: 2022-01-10 Last revision: 2022-01-10

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(I)

Chemical data

Structural Formula Sum: Ga12 Mn0.738 Y4 [ Help ]

Formula weight: 1232.8 Da [ Help ]

Crystallographic data and experimental details

Crystal system: monoclinic [ Help ]

Superspace group name: Im(0βγ)0 [ Help ]

Symmetry operations of the superspace group: (Show/hide table) [ Help ]

Operation code	Operation in algebraic form
1	x1,x2,x3,x4
2	-x1,x2,x3,x4
3	x1+1/2,x2+1/2,x3+1/2,x4
4	-x1+1/2,x2+1/2,x3+1/2,x4

a: 8.5418(7) Å [ Help ]

b: 8.5424(7) Å [ Help ]

c: 8.5496(7) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 90 ° [ Help ]

Volume: 623.84(9) Å³ [ Help ]

Modulation dimension: 1 [ Help ]

Measured independent wave vectors: (Show/hide table) [ Help ]

Wave vector id	q_x	q_y	q_z
1	0.00000	0.16667	0.00000

Z: 2 [ Help ]

Cell determination reflection Nb.: 7284 [ Help ]

μ: 44.444 mm^-1 [ Help ]

Absorption correction type: integration [ Help ]

Absorption correction remarks: X-Shape2 [ Help ]

Minimum transmission factor: 0.0096 [ Help ]

Maximum transmission factor: 0.0642 [ Help ]

Refinement details

Total nb. of reflections: 6558 [ Help ]

Nb. of observed reflections: 2881 [ Help ]

Intense reflections threshold: I>3σ(I) [ Help ]

Refinement based on: Fsqd [ Help ]

R(obs): 0.0675 [ Help ]

wR(obs): 0.1670 [ Help ]

R(all): 0.1358 [ Help ]

wR(all): 0.1959 [ Help ]

S(all): 1.95 [ Help ]

S(obs): 2.54 [ Help ]

Nb. of reflections: 6558 [ Help ]

Nb. of parameters: 179 [ Help ]

Number of restraints: 0 [ Help ]

Number of constraints: 100 [ Help ]

Weighting scheme: sigma [ Help ]

Weighting scheme remarks: w=1/(σ²(I)+0.0016I²) [ Help ]

Δ/σ(max): 0.0434 [ Help ]

Δ/σ(mean): 0.0044 [ Help ]

Δρ(max): 9.52 e_Å^-3 [ Help ]

Δρ(min): -5.03 e_Å^-3 [ Help ]

Extinction method: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974) [ Help ]

Extinction coefficient: 60(30) [ Help ]

Structural Information

Average Structure: (Show/hide table) [ Help ]

Atom site label	Atom symbol	x	y	z	ADP type	Uiso/equiv	Symmetry multiplicity	Occupancy	Coords from (d)iffraction or (c)alculated	Coords restraints or constraints	Disordered cluster	Disordered group
Y1	Y	0.25	0.25	0	Uani	0.00523(13)	4	1	d	.	.	.
Y2	Y	0.25	0.75	0	Uani	0.00500(14)	4	1	d	.	.	.
Ga1	Ga	0	0	0	Uani	0.0075(6)	2	1	d	.	.	.
Ga2	Ga	0.2645(2)	0	0.75	Uani	0.0059(2)	4	1	d	.	.	.
Ga3	Ga	0.5	0	0.5187(5)	Uani	0.0046(4)	2	1	d	.	.	.
Ga4	Ga	0	0.2346(6)	0.75	Uani	0.0041(6)	2	1	d	.	.	.
Ga5	Ga	0	0.75	0.75	Uani	0.0075(8)	2	1	d	.	.	.
Ga6	Ga	0	0.2540(5)	0.25	Uani	0.0054(4)	2	1	d	.	.	.
Ga7	Ga	0	0.7417(5)	0.25	Uani	0.0064(5)	2	1	d	.	.	.
Ga8	Ga	0.2349(3)	0	0.25	Uani	0.0063(3)	4	1	d	.	.	.
Ga9	Ga	0	0	0.4866(4)	Uani	0.0086(6)	2	1	d	.	.	.
Ga10	Ga	0.5	0	0.9761(5)	Uani	0.0054(4)	2	1	d	.	.	.
Mn1	Mn	0.5	0	0.25	Uani	0.0025(3)	2	0.478(5)	d	.	.	.
Mn2	Mn	0	0	0.75	Uani	0.0025(3)	2	0.260(6)	d	.	.	.

ADP components: (Show/hide table) [ Help ]

Atom site label	Atom site symbol	U11	U22	U33	U12	U13	U23
Y1	Y	0.0044(3)	0.0056(4)	0.0056(4)	-0.0003(3)	-0.0003(5)	-0.0009(3)
Y2	Y	0.0041(3)	0.0054(4)	0.0054(4)	0.0006(3)	-0.0002(4)	0.0009(3)
Ga1	Ga	0.0075(17)	0.0085(18)	0.0064(17)	0	0	-0.0033(14)
Ga2	Ga	0.0072(17)	0.0055(16)	0.0048(15)	-0.0032(11)	-0.0041(12)	-0.0004(3)
Ga3	Ga	0.0035(13)	0.0050(14)	0.0051(15)	0	0	0.0021(11)
Ga4	Ga	0.0029(14)	0.0044(15)	0.0049(15)	0	0	0.0020(17)
Ga5	Ga	0.009(2)	0.0077(15)	0.0060(9)	0	0	-0.0014(18)
Ga6	Ga	0.0055(16)	0.0052(15)	0.0053(15)	0	0	0.0030(14)
Ga7	Ga	0.0054(10)	0.0052(10)	0.0086(11)	0	0	-0.0031(14)
Ga8	Ga	0.0083(9)	0.0058(7)	0.0048(4)	0.0027(3)	-0.0027(3)	0.0008(4)
Ga9	Ga	0.0114(18)	0.0072(15)	0.0072(15)	0	0	0.0000(15)
Ga10	Ga	0.0032(9)	0.0100(11)	0.0028(9)	0	0	-0.0019(6)
Mn1	Mn	0.0023(10)	0.0023(11)	0.0029(12)	0	0	-0.0002(7)
Mn2	Mn	0.0023(10)	0.0023(11)	0.0029(12)	0	0	-0.0002(7)

Fourier Wave Vectors (explicit: q_x,q_y,q_z or coefficients: q_1,q_2,...): (Show/hide table) [ Help ]

Wave vector code	q_x	q_y	q_z
1	0.00000	0.16667	0.00000

Occupation crenel coefficients: (Show/hide table) [ Help ]

Atom site label	Center (x0)	Width
Mn1	0.75	0.478(5)
Mn2	-0.75	0.260(6)

Definition of the displacive (translational) Fourier series: (Show/hide table) [ Help ]

Modulation code	Atom site label	Displacement axis	Wave vector code
Y1x1	Y1	x	1
Y1y1	Y1	y	1
Y1z1	Y1	z	1
Y2x1	Y2	x	1
Y2y1	Y2	y	1
Y2z1	Y2	z	1
Ga1x1	Ga1	x	1
Ga1y1	Ga1	y	1
Ga1z1	Ga1	z	1
Ga2x1	Ga2	x	1
Ga2y1	Ga2	y	1
Ga2z1	Ga2	z	1
Ga3x1	Ga3	x	1
Ga3y1	Ga3	y	1
Ga3z1	Ga3	z	1
Ga4x1	Ga4	x	1
Ga4y1	Ga4	y	1
Ga4z1	Ga4	z	1
Ga5x1	Ga5	x	1
Ga5y1	Ga5	y	1
Ga5z1	Ga5	z	1
Ga6x1	Ga6	x	1
Ga6y1	Ga6	y	1
Ga6z1	Ga6	z	1
Ga7x1	Ga7	x	1
Ga7y1	Ga7	y	1
Ga7z1	Ga7	z	1
Ga8x1	Ga8	x	1
Ga8y1	Ga8	y	1
Ga8z1	Ga8	z	1
Ga9x1	Ga9	x	1
Ga9y1	Ga9	y	1
Ga9z1	Ga9	z	1
Ga10x1	Ga10	x	1
Ga10y1	Ga10	y	1
Ga10z1	Ga10	z	1
Mn1x1	Mn1	x	1
Mn1y1	Mn1	y	1
Mn1z1	Mn1	z	1
Mn2x1	Mn2	x	1
Mn2y1	Mn2	y	1
Mn2z1	Mn2	z	1

Displacive (translational) Fourier coefficients: (Show/hide table) [ Help ]

Modulation code	Cosine coefficient	Sine coefficient
Y1x1	0.0052(6)	0
Y1y1	0	0
Y1z1	0.0054(6)	0
Y2x1	-0.0052(6)	0
Y2y1	0	0
Y2z1	-0.0053(6)	0
Ga1x1	0	0
Ga1y1	0	0
Ga1z1	0.0204(12)	0.0245(13)
Ga2x1	0	0.0238(3)
Ga2y1	0.0050(6)	0
Ga2z1	0	0
Ga3x1	0	0
Ga3y1	0	0
Ga3z1	0	-0.0257(8)
Ga4x1	0	0
Ga4y1	0.0243(16)	0.0472(11)
Ga4z1	0	0
Ga5x1	0	0
Ga5y1	0	-0.0487(7)
Ga5z1	0	0
Ga6x1	0	0
Ga6y1	0	-0.0193(9)
Ga6z1	0	0
Ga7x1	0	0
Ga7y1	0	0.0191(9)
Ga7z1	0	0
Ga8x1	0	0.0402(4)
Ga8y1	-0.0088(7)	0
Ga8z1	0	0.0027(7)
Ga9x1	0	0
Ga9y1	0	0
Ga9z1	-0.0165(15)	-0.0351(11)
Ga10x1	0	0
Ga10y1	0	0
Ga10z1	0	0.0314(6)
Mn1x1	0	0
Mn1y1	0.0100(7)	0
Mn1z1	0	0
Mn2x1	0	0
Mn2y1	0	-0.0135(11)
Mn2z1	0	0

Definition of the ADP Fourier series: (Show/hide table) [ Help ]

Modulation code	Atom site label	Tensor element	Wave vector code
Y1U111	Y1	U11	1
Y1U221	Y1	U22	1
Y1U331	Y1	U33	1
Y1U121	Y1	U12	1
Y1U131	Y1	U13	1
Y1U231	Y1	U23	1
Y2U111	Y2	U11	1
Y2U221	Y2	U22	1
Y2U331	Y2	U33	1
Y2U121	Y2	U12	1
Y2U131	Y2	U13	1
Y2U231	Y2	U23	1
Ga1U111	Ga1	U11	1
Ga1U221	Ga1	U22	1
Ga1U331	Ga1	U33	1
Ga1U121	Ga1	U12	1
Ga1U131	Ga1	U13	1
Ga1U231	Ga1	U23	1
Ga2U111	Ga2	U11	1
Ga2U221	Ga2	U22	1
Ga2U331	Ga2	U33	1
Ga2U121	Ga2	U12	1
Ga2U131	Ga2	U13	1
Ga2U231	Ga2	U23	1
Ga3U111	Ga3	U11	1
Ga3U221	Ga3	U22	1
Ga3U331	Ga3	U33	1
Ga3U121	Ga3	U12	1
Ga3U131	Ga3	U13	1
Ga3U231	Ga3	U23	1
Ga4U111	Ga4	U11	1
Ga4U221	Ga4	U22	1
Ga4U331	Ga4	U33	1
Ga4U121	Ga4	U12	1
Ga4U131	Ga4	U13	1
Ga4U231	Ga4	U23	1
Ga5U111	Ga5	U11	1
Ga5U221	Ga5	U22	1
Ga5U331	Ga5	U33	1
Ga5U121	Ga5	U12	1
Ga5U131	Ga5	U13	1
Ga5U231	Ga5	U23	1
Ga6U111	Ga6	U11	1
Ga6U221	Ga6	U22	1
Ga6U331	Ga6	U33	1
Ga6U121	Ga6	U12	1
Ga6U131	Ga6	U13	1
Ga6U231	Ga6	U23	1
Ga7U111	Ga7	U11	1
Ga7U221	Ga7	U22	1
Ga7U331	Ga7	U33	1
Ga7U121	Ga7	U12	1
Ga7U131	Ga7	U13	1
Ga7U231	Ga7	U23	1
Ga8U111	Ga8	U11	1
Ga8U221	Ga8	U22	1
Ga8U331	Ga8	U33	1
Ga8U121	Ga8	U12	1
Ga8U131	Ga8	U13	1
Ga8U231	Ga8	U23	1
Ga9U111	Ga9	U11	1
Ga9U221	Ga9	U22	1
Ga9U331	Ga9	U33	1
Ga9U121	Ga9	U12	1
Ga9U131	Ga9	U13	1
Ga9U231	Ga9	U23	1
Ga10U111	Ga10	U11	1
Ga10U221	Ga10	U22	1
Ga10U331	Ga10	U33	1
Ga10U121	Ga10	U12	1
Ga10U131	Ga10	U13	1
Ga10U231	Ga10	U23	1

ADP Fourier coefficients: (Show/hide table) [ Help ]

Modulation code	Cosine coefficient	Sine coefficient
Y1U111	0.002(3)	0.007(3)
Y1U221	0.004(3)	-0.0074(15)
Y1U331	-0.009(2)	0.0074(19)
Y1U121	-0.001(3)	-0.002(2)
Y1U131	0.001(2)	0.0009(18)
Y1U231	-0.002(2)	0.0049(14)
Y2U111	-0.007(3)	0.002(3)
Y2U221	0.001(3)	-0.0057(15)
Y2U331	0.006(2)	0.006(2)
Y2U121	0.001(3)	0.002(2)
Y2U131	-0.001(2)	-0.0016(18)
Y2U231	0.003(2)	-0.0068(14)
Ga1U111	-0.002(4)	-0.021(3)
Ga1U221	0.016(3)	-0.020(3)
Ga1U331	-0.021(3)	0.020(3)
Ga1U121	0	0
Ga1U131	0	0
Ga1U231	0.001(2)	0.006(2)
Ga2U111	0.006(5)	0.0244(9)
Ga2U221	0.001(5)	0.0021(14)
Ga2U331	-0.003(5)	0.0036(15)
Ga2U121	-0.008(2)	-0.002(2)
Ga2U131	0.001(2)	-0.002(2)
Ga2U231	0.001(3)	0.0007(10)
Ga3U111	0.004(6)	0.011(4)
Ga3U221	-0.005(5)	-0.005(3)
Ga3U331	-0.004(5)	-0.006(3)
Ga3U121	0	0
Ga3U131	0	0
Ga3U231	0.003(4)	-0.0053(18)
Ga4U111	-0.001(4)	-0.004(3)
Ga4U221	-0.064(3)	0.048(3)
Ga4U331	0.001(4)	-0.014(3)
Ga4U121	0	0
Ga4U131	0	0
Ga4U231	-0.0078(19)	0.0024(17)
Ga5U111	0.024(4)	0.008(3)
Ga5U221	0.020(4)	0.023(2)
Ga5U331	-0.012(4)	0.011(2)
Ga5U121	0	0
Ga5U131	0	0
Ga5U231	-0.010(3)	0.0039(19)
Ga6U111	0.009(6)	0.020(3)
Ga6U221	0.008(5)	-0.008(3)
Ga6U331	0.009(5)	-0.007(3)
Ga6U121	0	0
Ga6U131	0	0
Ga6U231	-0.004(4)	-0.007(2)
Ga7U111	-0.006(6)	-0.005(4)
Ga7U221	-0.005(5)	-0.001(3)
Ga7U331	-0.018(5)	0.004(4)
Ga7U121	0	0
Ga7U131	0	0
Ga7U231	0.003(4)	0.006(2)
Ga8U111	-0.030(4)	0.0176(8)
Ga8U221	0.009(3)	-0.0159(13)
Ga8U331	0.002(4)	-0.0058(13)
Ga8U121	-0.011(3)	-0.001(2)
Ga8U131	0.004(2)	0.001(2)
Ga8U231	0.002(2)	-0.0022(9)
Ga9U111	0.000(5)	0.024(4)
Ga9U221	0.021(3)	0.003(3)
Ga9U331	-0.030(5)	0.009(3)
Ga9U121	0	0
Ga9U131	0	0
Ga9U231	0.010(3)	-0.007(2)
Ga10U111	0.004(6)	-0.010(3)
Ga10U221	0.006(6)	-0.006(3)
Ga10U331	0.004(6)	-0.005(2)
Ga10U121	0	0
Ga10U131	0	0
Ga10U231	-0.006(5)	0.0017(18)

Development and Loss of Ferromagnetism Controlled by the Interplay of Ge Concentration and Mn Vacancies in Structurally Modulated Y4Mn1-xGa12-yGey