Sr2Pt8-xAs: a layered incommensurately modulated metal with saturated resistivity

Authors:

Martino, Edoardo; Arakcheeva, Alla; Autes, Gabriel; Pisoni, Andrea; Bachmann, Maja D.; Modic, Kimberly A.; Helm, Toni; Yazyev, Oleg V.; Moll, Philip J.W.; Forro, Laszlo; Katrych, Sergiy

Journal:

IUCrJ 5 470-477 (2018)

DOI:

https://doi.org/10.1107/S2052252518007303

B-IncStrDB ID: 2Ej2VQsbrON Entry date: 2022-01-20 Last revision: 2022-01-20

I

Chemical data


Formula moiety: As1 Pt7.285 Sr2 [ Help ]

Structural Formula Sum: As1 Pt7.285 Sr2 [ Help ]

Formula weight: 1671.3 Da [ Help ]

Crystallographic data and experimental details


Crystal system: orthorhombic [ Help ]

Superspace group name: Amma(00γ)ss0 [ Help ]

Symmetry operations of the superspace group: [ Help ]

Operation code Operation in algebraic form
1 x1,x2,x3,x4
2 -x1+1/2,-x2,x3,x4
3 -x1,x2,-x3,-x4+1/2
4 x1+1/2,-x2,-x3,-x4+1/2
5 -x1,-x2,-x3,-x4
6 x1+1/2,x2,-x3,-x4
7 x1,-x2,x3,x4+1/2
8 -x1+1/2,x2,x3,x4+1/2
9 x1,x2+1/2,x3+1/2,x4
10 -x1+1/2,-x2+1/2,x3+1/2,x4
11 -x1,x2+1/2,-x3+1/2,-x4+1/2
12 x1+1/2,-x2+1/2,-x3+1/2,-x4+1/2
13 -x1,-x2+1/2,-x3+1/2,-x4
14 x1+1/2,x2+1/2,-x3+1/2,-x4
15 x1,-x2+1/2,x3+1/2,x4+1/2
16 -x1+1/2,x2+1/2,x3+1/2,x4+1/2

a: 7.9509(4) Å [ Help ]

b: 18.1042(10) Å [ Help ]

c: 5.6972(3) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 90 ° [ Help ]

Volume: 820.08(7) Å3 [ Help ]

Modulation dimension: 1 [ Help ]

Measured independent wave vectors: [ Help ]

Wave vector id q_x q_y q_z
1 0.000000 0.000000 0.6038(7)

Z: 4 [ Help ]

Cell determination reflection Nb.: 3790 [ Help ]

θ(min) for cell determination: 3.75 ° [ Help ]

θ(max) for cell determination: 26.38 ° [ Help ]

Cell measurement temperature: 293 K [ Help ]

μ: 140.541 mm-1 [ Help ]

Absorption correction type: multi-scan [ Help ]

Absorption correction remarks: CrysAlisPro, Agilent Technologies, Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET) (compiled May 22 2014,16:03:01) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. [ Help ]

Minimum transmission factor: 0.27942 [ Help ]

Maximum transmission factor: 1.0 [ Help ]

Refinement details


Refinement remarks: Occupancy of the Pt5 position is approximated by the Crenel function [ Help ]

Total nb. of reflections: 1220 [ Help ]

Nb. of observed reflections: 781 [ Help ]

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

Refinement based on: F [ Help ]

R(obs): 0.0296 [ Help ]

wR(obs): 0.0350 [ Help ]

R(all): 0.0498 [ Help ]

wR(all): 0.0394 [ Help ]

S(all): 1.32 [ Help ]

S(obs): 1.48 [ Help ]

Nb. of reflections: 1220 [ Help ]

Nb. of parameters: 54 [ Help ]

Number of restraints: 0 [ Help ]

Number of constraints: 2 [ Help ]

Weighting scheme: sigma [ Help ]

Weighting scheme remarks: w=1/(σ2(F)+0.0001F2) [ Help ]

Δ/σ(max): 0.0213 [ Help ]

Δ/σ(mean): 0.0035 [ Help ]

Δρ(max): 3.99 e_Å-3 [ Help ]

Δρ(min): -3.31 e_Å-3 [ Help ]

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

Extinction coefficient: 226(8) [ Help ]

Structural Information


Average Structure: [ 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
Pt1 Pt 0.25 0.5 0.33957(13) Uani 0.0043(2) 4 1 d . . .
Pt2 Pt 0 0.5 0 Uani 0.0049(2) 4 1 d . . .
Pt3 Pt 0.25 0.38865(3) -0.00543(9) Uani 0.00493(18) 8 1 d . . .
Pt4 Pt 0.25 0.25139(3) 0.25001(9) Uani 0.00686(18) 8 1 d . . .
Pt5 Pt 0.49984(18) 0.29822(5) 0.0128(5) Uani 0.0052(5) 16 0.3212(13) d . . .
Sr1 Sr 0 0.87900(8) 0 Uani 0.0066(4) 8 1 d . . .
As1 As 0.25 0.5 0.7485(3) Uani 0.0024(5) 4 1 d . . .

ADP components: [ Help ]

Atom site label Atom site symbol U11 U22 U33 U12 U13 U23
Pt1 Pt 0.0052(3) 0.0049(4) 0.0028(4) 0 0 0
Pt2 Pt 0.0007(4) 0.0089(4) 0.0051(4) 0 0.0000(2) 0
Pt3 Pt 0.0071(3) 0.0020(3) 0.0057(3) 0 0 0.00006(19)
Pt4 Pt 0.0121(3) 0.0042(3) 0.0044(3) 0 0 0.0017(2)
Pt5 Pt 0.0028(4) 0.0037(5) 0.0090(12) 0.0001(5) 0.0001(3) -0.0023(9)
Sr1 Sr 0.0024(6) 0.0057(8) 0.0117(7) 0 -0.0006(5) 0
As1 As 0.0011(8) 0.0035(10) 0.0026(9) 0 0 0

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

Wave vector code q_1
1 1

Occupation crenel coefficients: [ Help ]

Atom site label Center (x0) Width
Pt5 0.9606(5) 0.3212(13)

Definition of the displacive (translational) Fourier series: [ Help ]

Modulation code Atom site label Displacement axis Wave vector code
Pt1x1 Pt1 x 1
Pt1y1 Pt1 y 1
Pt1z1 Pt1 z 1
Pt2x1 Pt2 x 1
Pt2y1 Pt2 y 1
Pt2z1 Pt2 z 1
Pt3x1 Pt3 x 1
Pt3y1 Pt3 y 1
Pt3z1 Pt3 z 1
Pt4x1 Pt4 x 1
Pt4y1 Pt4 y 1
Pt4z1 Pt4 z 1
Sr1x1 Sr1 x 1
Sr1y1 Sr1 y 1
Sr1z1 Sr1 z 1
As1x1 As1 x 1
As1y1 As1 y 1
As1z1 As1 z 1

Displacive (translational) Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
Pt1x1 0 0
Pt1y1 0 0
Pt1z1 0 0
Pt2x1 0 0
Pt2y1 0 -0.00807(6)
Pt2z1 0 0
Pt3x1 -0.00002(18) 0.01479(9)
Pt3y1 0 0
Pt3z1 0 0
Pt4x1 -0.02778(10) -0.0030(2)
Pt4y1 0 0
Pt4z1 0 0
Sr1x1 0.0000(4) 0
Sr1y1 0 0.00158(9)
Sr1z1 0.0283(3) 0
As1x1 0 0
As1y1 0 0
As1z1 0 0

Displacive (translational) Legendre coefficients: [ Help ]

Atom site label Displacement axis Polynomial order Polynomial coeff.
Pt5 x 1 0
Pt5 y 1 0.00564(11)
Pt5 z 1 0.017(3)
Pt5 x 2 0
Pt5 y 2 -0.0022(4)
Pt5 z 2 0.0154(9)

II

Chemical data


Structural Formula Sum: As1 Pt7.285 Sr2 [ Help ]

Formula weight: 1671.3 Da [ Help ]

Crystallographic data and experimental details


Crystal system: orthorhombic [ Help ]

Superspace group name: Amma(00γ)ss0 [ Help ]

Symmetry operations of the superspace group: [ Help ]

Operation code Operation in algebraic form
1 x1,x2,x3,x4
2 -x1+1/2,-x2,x3,x4
3 -x1,x2,-x3,-x4+1/2
4 x1+1/2,-x2,-x3,-x4+1/2
5 -x1,-x2,-x3,-x4
6 x1+1/2,x2,-x3,-x4
7 x1,-x2,x3,x4+1/2
8 -x1+1/2,x2,x3,x4+1/2
9 x1,x2+1/2,x3+1/2,x4
10 -x1+1/2,-x2+1/2,x3+1/2,x4
11 -x1,x2+1/2,-x3+1/2,-x4+1/2
12 x1+1/2,-x2+1/2,-x3+1/2,-x4+1/2
13 -x1,-x2+1/2,-x3+1/2,-x4
14 x1+1/2,x2+1/2,-x3+1/2,-x4
15 x1,-x2+1/2,x3+1/2,x4+1/2
16 -x1+1/2,x2+1/2,x3+1/2,x4+1/2

a: 7.9509(4) Å [ Help ]

b: 18.1042(10) Å [ Help ]

c: 5.6972(3) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 90 ° [ Help ]

Volume: 820.08(8) Å3 [ Help ]

Modulation dimension: 1 [ Help ]

Measured independent wave vectors: [ Help ]

Wave vector id q_x q_y q_z
1 0.000000 0.000000 0.6038(7)

Z: 4 [ Help ]

Cell determination reflection Nb.: 3790 [ Help ]

θ(min) for cell determination: 3.75 ° [ Help ]

θ(max) for cell determination: 26.38 ° [ Help ]

Cell measurement temperature: 293 K [ Help ]

μ: 140.541 mm-1 [ Help ]

Absorption correction type: multi-scan [ Help ]

Absorption correction remarks: CrysAlisPro, Agilent Technologies, Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET) (compiled May 22 2014,16:03:01) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. [ Help ]

Minimum transmission factor: 0.27942 [ Help ]

Maximum transmission factor: 1.0 [ Help ]

Refinement details


Refinement remarks: Occupancy of the Pt5 position is approximated by the harmonic function, which has been constrained by ocos1 = 0 [ Help ]

Total nb. of reflections: 1220 [ Help ]

Nb. of observed reflections: 781 [ Help ]

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

Refinement based on: F [ Help ]

R(obs): 0.0298 [ Help ]

wR(obs): 0.0352 [ Help ]

R(all): 0.0499 [ Help ]

wR(all): 0.0395 [ Help ]

S(all): 1.32 [ Help ]

S(obs): 1.49 [ Help ]

Nb. of reflections: 1220 [ Help ]

Nb. of parameters: 54 [ Help ]

Number of restraints: 0 [ Help ]

Number of constraints: 3 [ Help ]

Weighting scheme: sigma [ Help ]

Weighting scheme remarks: w=1/(σ2(F)+0.0001F2) [ Help ]

Δ/σ(max): 0.0424 [ Help ]

Δ/σ(mean): 0.0051 [ Help ]

Δρ(max): 4.58 e_Å-3 [ Help ]

Δρ(min): -3.29 e_Å-3 [ Help ]

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

Extinction coefficient: 226(8) [ Help ]

Structural Information


Average Structure: [ 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
Pt1 Pt 0.25 0.5 0.33956(13) Uani 0.0043(2) 4 1 d . . .
Pt2 Pt 0 0.5 0 Uani 0.0047(2) 4 1 d . . .
Pt3 Pt 0.25 0.38864(3) -0.00543(9) Uani 0.00486(18) 8 1 d . . .
Pt4 Pt 0.25 0.25139(3) 0.25001(9) Uani 0.00684(18) 8 1 d . . .
Pt5 Pt 0.4996(12) 0.29942(7) 0.0010(16) Uani 0.0054(8) 16 0.3212(13) d . . .
Sr1 Sr 0 0.87896(8) 0 Uani 0.0067(4) 8 1 d . . .
As1 As 0.25 0.5 0.7485(3) Uani 0.0023(5) 4 1 d . . .

ADP components: [ Help ]

Atom site label Atom site symbol U11 U22 U33 U12 U13 U23
Pt1 Pt 0.0052(3) 0.0050(4) 0.0028(4) 0 0 0
Pt2 Pt 0.0007(4) 0.0083(4) 0.0051(4) 0 0.0000(2) 0
Pt3 Pt 0.0071(3) 0.0018(3) 0.0057(3) 0 0 0.00006(19)
Pt4 Pt 0.0120(3) 0.0042(3) 0.0043(3) 0 0 0.0016(2)
Pt5 Pt 0.0028(4) 0.003(2) 0.0102(12) 0.000(2) 0.0000(3) 0.0025(19)
Sr1 Sr 0.0024(6) 0.0063(8) 0.0115(7) 0 -0.0006(5) 0
As1 As 0.0011(8) 0.0034(10) 0.0025(9) 0 0 0

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

Wave vector code q_1
1 1

Table: [ Help ]

_jana_atom_site_occ_Fourier_absolute_site_label _jana_atom_site_occ_Fourier_absolute
Pt5 0.3212(13)

Definition of the occupation Fourier series: [ Help ]

Modulation code Atom site label Wave vector code
Pt5o1 Pt5 1

Occupation Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
Pt5o1 0 -0.1578(12)

Definition of the displacive (translational) Fourier series: [ Help ]

Modulation code Atom site label Displacement axis Wave vector code
Pt1x1 Pt1 x 1
Pt1y1 Pt1 y 1
Pt1z1 Pt1 z 1
Pt2x1 Pt2 x 1
Pt2y1 Pt2 y 1
Pt2z1 Pt2 z 1
Pt3x1 Pt3 x 1
Pt3y1 Pt3 y 1
Pt3z1 Pt3 z 1
Pt4x1 Pt4 x 1
Pt4y1 Pt4 y 1
Pt4z1 Pt4 z 1
Pt5x1 Pt5 x 1
Pt5y1 Pt5 y 1
Pt5z1 Pt5 z 1
Sr1x1 Sr1 x 1
Sr1y1 Sr1 y 1
Sr1z1 Sr1 z 1
As1x1 As1 x 1
As1y1 As1 y 1
As1z1 As1 z 1

Displacive (translational) Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
Pt1x1 0 0
Pt1y1 0 0
Pt1z1 0 0
Pt2x1 0 0
Pt2y1 0 -0.00808(6)
Pt2z1 0 0
Pt3x1 -0.00002(19) 0.01479(9)
Pt3y1 0 0
Pt3z1 0 0
Pt4x1 -0.02778(10) -0.0030(2)
Pt4y1 0 0
Pt4z1 0 0
Pt5x1 0 0
Pt5y1 -0.0048(14) 0.00468(10)
Pt5z1 0.0274(3) -0.004(8)
Sr1x1 0.0000(4) 0
Sr1y1 0 0.00156(9)
Sr1z1 0.0284(3) 0
As1x1 0 0
As1y1 0 0
As1z1 0 0

III

Chemical data


Structural Formula Sum: As1 Pt7.285 Sr2 [ Help ]

Formula weight: 1671.3 Da [ Help ]

Crystallographic data and experimental details


Crystal system: orthorhombic [ Help ]

Superspace group name: Amma(00γ)ss0 [ Help ]

Symmetry operations of the superspace group: [ Help ]

Operation code Operation in algebraic form
1 x1,x2,x3,x4
2 -x1+1/2,-x2,x3,x4
3 -x1,x2,-x3,-x4+1/2
4 x1+1/2,-x2,-x3,-x4+1/2
5 -x1,-x2,-x3,-x4
6 x1+1/2,x2,-x3,-x4
7 x1,-x2,x3,x4+1/2
8 -x1+1/2,x2,x3,x4+1/2
9 x1,x2+1/2,x3+1/2,x4
10 -x1+1/2,-x2+1/2,x3+1/2,x4
11 -x1,x2+1/2,-x3+1/2,-x4+1/2
12 x1+1/2,-x2+1/2,-x3+1/2,-x4+1/2
13 -x1,-x2+1/2,-x3+1/2,-x4
14 x1+1/2,x2+1/2,-x3+1/2,-x4
15 x1,-x2+1/2,x3+1/2,x4+1/2
16 -x1+1/2,x2+1/2,x3+1/2,x4+1/2

a: 7.9509(4) Å [ Help ]

b: 18.1042(10) Å [ Help ]

c: 5.6972(3) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 90 ° [ Help ]

Volume: 820.08(8) Å3 [ Help ]

Modulation dimension: 1 [ Help ]

Measured independent wave vectors: [ Help ]

Wave vector id q_x q_y q_z
1 0.000000 0.000000 0.6038(7)

Z: 4 [ Help ]

Cell determination reflection Nb.: 3790 [ Help ]

θ(min) for cell determination: 3.75 ° [ Help ]

θ(max) for cell determination: 26.38 ° [ Help ]

Cell measurement temperature: 293 K [ Help ]

μ: 140.541 mm-1 [ Help ]

Absorption correction type: multi-scan [ Help ]

Absorption correction remarks: CrysAlisPro, Agilent Technologies, Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET) (compiled May 22 2014,16:03:01) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. [ Help ]

Minimum transmission factor: 0.27942 [ Help ]

Maximum transmission factor: 1.0 [ Help ]

Refinement details


Refinement remarks: Occupancy of the Pt5 position is approximated by the harmonic function without any constrains [ Help ]

Total nb. of reflections: 1220 [ Help ]

Nb. of observed reflections: 781 [ Help ]

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

Refinement based on: F [ Help ]

R(obs): 0.0297 [ Help ]

wR(obs): 0.0351 [ Help ]

R(all): 0.0498 [ Help ]

wR(all): 0.0394 [ Help ]

S(all): 1.32 [ Help ]

S(obs): 1.49 [ Help ]

Nb. of reflections: 1220 [ Help ]

Nb. of parameters: 55 [ Help ]

Number of restraints: 0 [ Help ]

Number of constraints: 2 [ Help ]

Weighting scheme: sigma [ Help ]

Weighting scheme remarks: w=1/(σ2(F)+0.0001F2) [ Help ]

Δ/σ(max): 0.0434 [ Help ]

Δ/σ(mean): 0.0111 [ Help ]

Δρ(max): 4.57 e_Å-3 [ Help ]

Δρ(min): -3.30 e_Å-3 [ Help ]

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

Extinction coefficient: 226(8) [ Help ]

Structural Information


Average Structure: [ 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
Pt1 Pt 0.25 0.5 0.33956(13) Uani 0.0043(2) 4 1 d . . .
Pt2 Pt 0 0.5 0 Uani 0.0048(2) 4 1 d . . .
Pt3 Pt 0.25 0.38864(3) -0.00543(9) Uani 0.00488(18) 8 1 d . . .
Pt4 Pt 0.25 0.25139(3) 0.25001(9) Uani 0.00685(18) 8 1 d . . .
Pt5 Pt 0.4998(2) 0.3003(7) 0.012(5) Uani 0.0071(10) 16 0.3213(13) d . . .
Sr1 Sr 0 0.87896(8) 0 Uani 0.0067(4) 8 1 d . . .
As1 As 0.25 0.5 0.7485(3) Uani 0.0024(5) 4 1 d . . .

ADP components: [ Help ]

Atom site label Atom site symbol U11 U22 U33 U12 U13 U23
Pt1 Pt 0.0052(3) 0.0050(4) 0.0028(4) 0 0 0
Pt2 Pt 0.0007(4) 0.0083(4) 0.0052(4) 0 0.0000(2) 0
Pt3 Pt 0.0071(3) 0.0018(3) 0.0057(3) 0 0 0.00006(19)
Pt4 Pt 0.0120(3) 0.0042(3) 0.0043(3) 0 0 0.0016(2)
Pt5 Pt 0.0028(4) 0.0069(6) 0.012(3) 0.0002(5) 0.0001(3) -0.0012(8)
Sr1 Sr 0.0024(6) 0.0063(8) 0.0115(7) 0 -0.0006(5) 0
As1 As 0.0011(8) 0.0034(10) 0.0026(9) 0 0 0

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

Wave vector code q_1
1 1

Table: [ Help ]

_jana_atom_site_occ_Fourier_absolute_site_label _jana_atom_site_occ_Fourier_absolute
Pt5 0.3213(13)

Definition of the occupation Fourier series: [ Help ]

Modulation code Atom site label Wave vector code
Pt5o1 Pt5 1

Occupation Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
Pt5o1 0.48(14) -0.136(8)

Definition of the displacive (translational) Fourier series: [ Help ]

Modulation code Atom site label Displacement axis Wave vector code
Pt1x1 Pt1 x 1
Pt1y1 Pt1 y 1
Pt1z1 Pt1 z 1
Pt2x1 Pt2 x 1
Pt2y1 Pt2 y 1
Pt2z1 Pt2 z 1
Pt3x1 Pt3 x 1
Pt3y1 Pt3 y 1
Pt3z1 Pt3 z 1
Pt4x1 Pt4 x 1
Pt4y1 Pt4 y 1
Pt4z1 Pt4 z 1
Pt5x1 Pt5 x 1
Pt5y1 Pt5 y 1
Pt5z1 Pt5 z 1
Sr1x1 Sr1 x 1
Sr1y1 Sr1 y 1
Sr1z1 Sr1 z 1
As1x1 As1 x 1
As1y1 As1 y 1
As1z1 As1 z 1

Displacive (translational) Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
Pt1x1 0 0
Pt1y1 0 0
Pt1z1 0 0
Pt2x1 0 0
Pt2y1 0 -0.00808(6)
Pt2z1 0 0
Pt3x1 -0.00002(18) 0.01478(9)
Pt3y1 0 0
Pt3z1 0 0
Pt4x1 -0.02778(10) -0.0030(2)
Pt4y1 0 0
Pt4z1 0 0
Pt5x1 0 0
Pt5y1 -0.0013(9) 0.0052(3)
Pt5z1 0.010(7) 0.0003(15)
Sr1x1 0.0000(4) 0
Sr1y1 0 0.00156(9)
Sr1z1 0.0284(3) 0
As1x1 0 0
As1y1 0 0
As1z1 0 0