B-IncStrDB

A Natural 2D Heterostructure [Pb_3.1Sb_0.9S₄][Au_xTe_2-x] with Large Transverse Nonsaturating Negative Magnetoresistance and High Electron Mobility

Authors:

Chen, Haijie; He, Jiangang; Malliakas, Christos D.; Stoumpos, Constantinos C.; Rettie, Alexander J.E.; Bao, Jin-Ke; Chung, Duck Young; Kwok, Wai-Kwong; Wolverton, Christopher; Kanatzidis, Mercouri G.

Journal:

Journal of the American Chemical Society 141 7544-7553 (2019)

DOI:

https://dx.doi.org/10.1021/jacs.9b02599

B-IncStrDB ID: h8ilC13BqKm Entry date: 2022-01-10 Last revision: 2022-01-10

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Chemical data

Structural Formula Sum: Pb3.1 Sb0.9 S4 Au0.523 Te1.477 [ Help ]

Formula weight: 1169.5 Da [ Help ]

Crystallographic data and experimental details

Crystal system: monoclinic [ Help ]

Superspace group name: P21/m(α0γ)00 [ 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+1/2,-x3,-x4
3	-x1,-x2,-x3,-x4
4	x1,-x2+1/2,x3,x4

a: 4.1721(4) Å [ Help ]

b: 4.1512(4) Å [ Help ]

c: 15.1271(15) Å [ Help ]

α: 90 ° [ Help ]

β: 95.814(8) ° [ Help ]

γ: 90 ° [ Help ]

Volume: 260.64(4) Å³ [ Help ]

Modulation dimension: 1 [ Help ]

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

Wave vector id	q_x	q_y	q_z
1	0.333333	0.000000	-0.333333

Z: 1 [ Help ]

Cell determination reflection Nb.: 9576 [ Help ]

θ(min) for cell determination: 4.00 ° [ Help ]

θ(max) for cell determination: 29.64 ° [ Help ]

Cell measurement temperature: 293 K [ Help ]

μ: 63.994 mm^-1 [ Help ]

Absorption correction type: integration [ Help ]

Minimum transmission factor: 0.0056 [ Help ]

Maximum transmission factor: 0.7805 [ Help ]

Refinement details

Total nb. of reflections: 2392 [ Help ]

Nb. of observed reflections: 1143 [ Help ]

Intense reflections threshold: I>2σ(I) [ Help ]

Refinement based on: Fsqd [ Help ]

R(obs): 0.0520 [ Help ]

wR(obs): 0.1086 [ Help ]

R(all): 0.1082 [ Help ]

wR(all): 0.1116 [ Help ]

S(all): 2.12 [ Help ]

S(obs): 3.06 [ Help ]

Nb. of reflections: 2392 [ Help ]

Nb. of parameters: 98 [ Help ]

Number of restraints: 0 [ Help ]

Number of constraints: 40 [ Help ]

Weighting scheme: sigma [ Help ]

Weighting scheme remarks: w=1/(σ²(I)+0.0004I²) [ Help ]

Δ/σ(max): 0.0295 [ Help ]

Δ/σ(mean): 0.0028 [ Help ]

Δρ(max): 3.49 e_Å^-3 [ Help ]

Δρ(min): -3.24 e_Å^-3 [ Help ]

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

Extinction coefficient: 189(14) [ 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
Pb1	Pb	0.17526(11)	0.75	0.30321(4)	Uani	0.03430(17)	2	1	d	.	.	.
Pb2	Pb	0.64471(15)	1.25	0.09806(4)	Uani	0.0346(2)	2	0.538(3)	d	.	.	.
Sb1	Sb	0.64471(15)	1.25	0.09806(4)	Uani	0.0346(2)	2	0.462(3)	d	.	.	.
Au1	Au	0.7496(3)	0.75	0.49975(7)	Uani	0.0402(4)	2	0.261(4)	d	.	.	.
Te1	Te	0.7496(3)	0.75	0.49975(7)	Uani	0.0402(4)	2	0.739(4)	d	.	.	.
S1	S	0.6593(6)	1.25	0.2679(2)	Uani	0.0271(9)	2	1	d	.	.	.
S2	S	0.0786(7)	0.75	0.1104(2)	Uani	0.0386(11)	2	1	d	.	.	.

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

Atom site label	Atom site symbol	U11	U22	U33	U13
Pb1	Pb	0.0288(3)	0.0321(3)	0.0423(3)	0.00533(18)
Pb2	Pb	0.0373(3)	0.0270(3)	0.0406(4)	0.0093(2)
Sb1	Sb	0.0373(3)	0.0270(3)	0.0406(4)	0.0093(2)
Au1	Au	0.0415(8)	0.0442(7)	0.0349(5)	0.0047(5)
Te1	Te	0.0415(8)	0.0442(7)	0.0349(5)	0.0047(5)
S1	S	0.0229(11)	0.0205(14)	0.0390(18)	0.0083(10)
S2	S	0.0251(13)	0.060(2)	0.0313(19)	0.0062(11)

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

Wave vector code	q_1
1	1

Table: (Show/hide table) [ Help ]

_jana_atom_site_occ_Fourier_absolute_site_label	_jana_atom_site_occ_Fourier_absolute
Pb2	0.538(3)
Sb1	0.462(3)
Au1	0.261(4)
Te1	0.739(4)

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

Modulation code	Atom site label	Wave vector code
Pb2o1	Pb2	1
Sb1o1	Sb1	1
Au1o1	Au1	1
Te1o1	Te1	1

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

Modulation code	Cosine coefficient	Sine coefficient
Pb2o1	-0.011(16)	0.029(15)
Sb1o1	0.011(16)	-0.029(15)
Au1o1	-0.01(3)	-0.239(14)
Te1o1	0.01(3)	0.239(14)

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

Modulation code	Atom site label	Displacement axis	Wave vector code
Pb1x1	Pb1	x	1
Pb1y1	Pb1	y	1
Pb1z1	Pb1	z	1
Pb2x1	Pb2	x	1
Pb2y1	Pb2	y	1
Pb2z1	Pb2	z	1
Sb1x1	Sb1	x	1
Sb1y1	Sb1	y	1
Sb1z1	Sb1	z	1
Au1x1	Au1	x	1
Au1y1	Au1	y	1
Au1z1	Au1	z	1
Te1x1	Te1	x	1
Te1y1	Te1	y	1
Te1z1	Te1	z	1
S1x1	S1	x	1
S1y1	S1	y	1
S1z1	S1	z	1
S2x1	S2	x	1
S2y1	S2	y	1
S2z1	S2	z	1

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

Modulation code	Cosine coefficient	Sine coefficient
Pb1x1	0.0071(4)	-0.0001(4)
Pb1y1	0	0
Pb1z1	0.00044(15)	-0.00284(14)
Pb2x1	-0.0019(5)	-0.0016(5)
Pb2y1	0	0
Pb2z1	0.00041(19)	-0.00170(18)
Sb1x1	-0.0019(5)	-0.0016(5)
Sb1y1	0	0
Sb1z1	0.00041(19)	-0.00170(18)
Au1x1	0.0438(3)	-0.0005(7)
Au1y1	0	0
Au1z1	-0.00045(15)	-0.0003(2)
Te1x1	0.0438(3)	-0.0005(7)
Te1y1	0	0
Te1z1	-0.00045(15)	-0.0003(2)
S1x1	0.003(2)	0.000(2)
S1y1	0	0
S1z1	0.0004(8)	-0.0010(8)
S2x1	-0.003(2)	-0.001(3)
S2y1	0	0
S2z1	0.0013(8)	-0.0025(10)

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

Modulation code	Atom site label	Tensor element	Wave vector code
Pb1U111	Pb1	U11	1
Pb1U221	Pb1	U22	1
Pb1U331	Pb1	U33	1
Pb1U121	Pb1	U12	1
Pb1U131	Pb1	U13	1
Pb1U231	Pb1	U23	1
Pb2U111	Pb2	U11	1
Pb2U221	Pb2	U22	1
Pb2U331	Pb2	U33	1
Pb2U121	Pb2	U12	1
Pb2U131	Pb2	U13	1
Pb2U231	Pb2	U23	1
Sb1U111	Sb1	U11	1
Sb1U221	Sb1	U22	1
Sb1U331	Sb1	U33	1
Sb1U121	Sb1	U12	1
Sb1U131	Sb1	U13	1
Sb1U231	Sb1	U23	1
Au1U111	Au1	U11	1
Au1U221	Au1	U22	1
Au1U331	Au1	U33	1
Au1U121	Au1	U12	1
Au1U131	Au1	U13	1
Au1U231	Au1	U23	1
Te1U111	Te1	U11	1
Te1U221	Te1	U22	1
Te1U331	Te1	U33	1
Te1U121	Te1	U12	1
Te1U131	Te1	U13	1
Te1U231	Te1	U23	1
S1U111	S1	U11	1
S1U221	S1	U22	1
S1U331	S1	U33	1
S1U121	S1	U12	1
S1U131	S1	U13	1
S1U231	S1	U23	1
S2U111	S2	U11	1
S2U221	S2	U22	1
S2U331	S2	U33	1
S2U121	S2	U12	1
S2U131	S2	U13	1
S2U231	S2	U23	1

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

Modulation code	Cosine coefficient	Sine coefficient
Pb1U111	0.0008(7)	-0.0003(6)
Pb1U221	0.0007(9)	-0.0019(9)
Pb1U331	0.0021(11)	-0.0018(11)
Pb1U121	0	0
Pb1U131	0.0022(7)	0.0006(6)
Pb1U231	0	0
Pb2U111	0.0001(11)	-0.0010(12)
Pb2U221	0.0008(13)	-0.0004(13)
Pb2U331	-0.0014(15)	-0.0033(15)
Pb2U121	0	0
Pb2U131	-0.0007(9)	-0.0012(9)
Pb2U231	0	0
Sb1U111	0.0001(11)	-0.0010(12)
Sb1U221	0.0008(13)	-0.0004(13)
Sb1U331	-0.0014(15)	-0.0033(15)
Sb1U121	0	0
Sb1U131	-0.0007(9)	-0.0012(9)
Sb1U231	0	0
Au1U111	0.0009(17)	0.0190(13)
Au1U221	-0.002(2)	0.0210(12)
Au1U331	-0.0005(18)	-0.0043(14)
Au1U121	0	0
Au1U131	-0.0009(10)	0.0005(11)
Au1U231	0	0
Te1U111	0.0009(17)	0.0190(13)
Te1U221	-0.002(2)	0.0210(12)
Te1U331	-0.0005(18)	-0.0043(14)
Te1U121	0	0
Te1U131	-0.0009(10)	0.0005(11)
Te1U231	0	0
S1U111	0.002(4)	0.000(4)
S1U221	0.004(5)	-0.007(5)
S1U331	-0.014(7)	-0.014(7)
S1U121	0	0
S1U131	0.000(4)	-0.003(4)
S1U231	0	0
S2U111	0.001(4)	0.000(4)
S2U221	0.004(9)	-0.003(10)
S2U331	-0.018(6)	0.001(7)
S2U121	0	0
S2U131	-0.004(4)	-0.002(4)
S2U231	0	0

A Natural 2D Heterostructure [Pb3.1Sb0.9S4][AuxTe2-x] with Large Transverse Nonsaturating Negative Magnetoresistance and High Electron Mobility