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New Layered Tin(II) Thiophosphates ASnPS4 (A = K, Rb, Cs): Synthesis, Structure, Glass Formation, and the Modulated CsSnPS4

Authors:

Banerjee, Santanu; Malliakas, Christos D.; Kanatzidis, Mercouri G.

Journal:

Inorganic Chemistry 51 11562-11573 (2012)

DOI:

https://doi.org/10.1021/ic301456m

B-IncStrDB ID: 2S14Qi7vNrN Entry date: 2015-02-19 Last revision: 2021-12-12

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CsSnPS4

Chemical data

Structural Formula Sum: Cs1 P1 S4 Sn1 [ Help ]

Formula weight: 410.8 Da [ Help ]

Crystallographic data and experimental details

Crystal system: monoclinic [ Help ]

Superspace group name: P21/m(α0γ)0s [ Help ]

Symmetry operations of the superspace group: [ Help ]

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

a: 6.2031(5) Å [ Help ]

b: 6.8416(5) Å [ Help ]

c: 18.0468(14) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 90 ° [ Help ]

Volume: 765.89(10) Å3 [ Help ]

Modulation dimension: 1 [ Help ]

Measured independent wave vectors: [ Help ]

Wave vector id q_x q_y q_z
1 0.25000 0.00000 0.25000

Z: 4 [ Help ]

Cell determination reflection Nb.: 18166 [ Help ]

Cell measurement temperature: 100.0(3) K [ Help ]

μ: 9.207 mm-1 [ Help ]

Absorption correction type: integration [ Help ]

Absorption correction remarks: X-Shape [ Help ]

Minimum transmission factor: 0.3583 [ Help ]

Maximum transmission factor: 0.6363 [ Help ]

Refinement details

Total nb. of reflections: 9352 [ Help ]

Nb. of observed reflections: 5097 [ Help ]

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

Refinement based on: Fsqd [ Help ]

R(obs): 0.0618 [ Help ]

wR(obs): 0.1349 [ Help ]

R(all): 0.1100 [ Help ]

wR(all): 0.1491 [ Help ]

S(all): 1.45 [ Help ]

S(obs): 1.78 [ Help ]

Nb. of reflections: 9352 [ Help ]

Nb. of parameters: 139 [ Help ]

Number of constraints: 26 [ Help ]

Weighting scheme: sigma [ Help ]

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

Δ/σ(max): 0.0274 [ Help ]

Δ/σ(mean): 0.0042 [ Help ]

Δρ(max): 7.67 e_Å-3 [ Help ]

Δρ(min): -4.85 e_Å-3 [ Help ]

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

Extinction coefficient: 400(30) [ 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
Cs1 Cs 0.42345(15) 0.25 0.29902(5) Uani 0.0153(3) 2 1 d ? ? ?
Cs2 Cs 0.92100(16) 0.75 0.20065(6) Uani 0.0180(3) 2 1 d ? ? ?
Sn1 Sn 0.70707(13) 0.25 0.02010(5) Uani 0.0109(2) 2 1 d ? ? ?
Sn2 Sn 0.20794(13) 0.75 0.47939(5) Uani 0.0113(2) 2 1 d ? ? ?
P1 P 0.7235(6) 0.75 0.4016(2) Uani 0.0128(10) 2 1 d ? ? ?
P2 P 0.7770(5) 0.75 0.90146(19) Uani 0.0092(9) 2 1 d ? ? ?
S1 S 0.6701(5) 0.75 0.51428(17) Uani 0.0134(8) 2 1 d ? ? ?
S2 S 0.8929(4) 0.9939(3) 0.37727(14) Uani 0.0151(7) 4 1 d ? ? ?
S3 S 0.8319(5) 0.75 0.01459(16) Uani 0.0118(8) 2 1 d ? ? ?
S4 S 0.4352(6) 0.75 0.3486(2) Uani 0.0140(10) 2 1 d ? ? ?
S5 S 0.0651(6) 0.75 0.8484(2) Uani 0.0107(9) 2 1 d ? ? ?
S6 S 0.6074(3) 0.9936(3) 0.87734(14) Uani 0.0123(6) 4 1 d ? ? ?

ADP components: [ Help ]

Atom site label Atom site symbol U11 U22 U33 U12 U13 U23
Cs1 Cs 0.0224(5) 0.0169(4) 0.0067(5) 0 -0.0026(3) 0
Cs2 Cs 0.0267(5) 0.0148(4) 0.0124(5) 0 0.0017(4) 0
Sn1 Sn 0.0110(4) 0.0082(4) 0.0135(5) 0 0.0001(3) 0
Sn2 Sn 0.0101(4) 0.0121(4) 0.0116(5) 0 0.0000(3) 0
P1 P 0.0142(17) 0.0106(14) 0.014(2) 0 0.0012(14) 0
P2 P 0.0062(15) 0.0187(15) 0.0027(16) 0 0.0019(12) 0
S1 S 0.0159(13) 0.0110(13) 0.0134(16) 0 0.0002(10) 0
S2 S 0.0148(12) 0.0143(10) 0.0161(13) -0.0032(8) 0.0010(9) -0.0008(8)
S3 S 0.0153(13) 0.0134(14) 0.0066(14) 0 0.0004(10) 0
S4 S 0.0112(18) 0.0184(15) 0.012(2) 0 -0.0015(15) 0
S5 S 0.0091(17) 0.0164(15) 0.0066(18) 0 0.0014(13) 0
S6 S 0.0105(11) 0.0118(9) 0.0145(12) 0.0006(8) -0.0017(9) -0.0029(8)

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

Wave vector code q_x q_y q_z
1 0.25000 0.00000 0.25000
2 0.50000 0.00000 0.50000

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

Modulation code Atom site label Displacement axis Wave vector code
Cs1x1 Cs1 x 1
Cs1y1 Cs1 y 1
Cs1z1 Cs1 z 1
Cs1x2 Cs1 x 2
Cs1y2 Cs1 y 2
Cs1z2 Cs1 z 2
Cs2x1 Cs2 x 1
Cs2y1 Cs2 y 1
Cs2z1 Cs2 z 1
Cs2x2 Cs2 x 2
Cs2y2 Cs2 y 2
Cs2z2 Cs2 z 2
Sn1x1 Sn1 x 1
Sn1y1 Sn1 y 1
Sn1z1 Sn1 z 1
Sn1x2 Sn1 x 2
Sn1y2 Sn1 y 2
Sn2z2 Sn1 z 2
Sn2x1 Sn2 x 1
Sn2y1 Sn2 y 1
Sn2z1 Sn2 z 1
Sn2x2 Sn2 x 2
Sn2y2 Sn2 y 2
Sn1z2 Sn2 z 2
P1x1 P1 x 1
P1y1 P1 y 1
P1z1 P1 z 1
P1x2 P1 x 2
P1y2 P1 y 2
P1z2 P1 z 2
P2x1 P2 x 1
P2y1 P2 y 1
P2z1 P2 z 1
P2x2 P2 x 2
P2y2 P2 y 2
P2z2 P2 z 2
S1x1 S1 x 1
S1y1 S1 y 1
S1z1 S1 z 1
S1x2 S1 x 2
S1y2 S1 y 2
S1z2 S1 z 2
S2x1 S2 x 1
S2y1 S2 y 1
S2z1 S2 z 1
S2x2 S2 x 2
S2y2 S2 y 2
S2z2 S2 z 2
S3x1 S3 x 1
S3y1 S3 y 1
S3z1 S3 z 1
S3x2 S3 x 2
S3y2 S3 y 2
S3z2 S3 z 2
S4x1 S4 x 1
S4y1 S4 y 1
S4z1 S4 z 1
S4x2 S4 x 2
S4y2 S4 y 2
S4z2 S4 z 2
S5x1 S5 x 1
S5y1 S5 y 1
S5z1 S5 z 1
S5x2 S5 x 2
S5y2 S5 y 2
S5z2 S5 z 2
S6x1 S6 x 1
S6y1 S6 y 1
S6z1 S6 z 1
S6x2 S6 x 2
S6y2 S6 y 2
S6z2 S6 z 2

Displacive (translational) Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
Cs1x1 0 0
Cs1y1 -0.03717(17) 0.01029(15)
Cs1z1 0 0
Cs1x2 0 -0.00892(17)
Cs1y2 0 0
Cs1z2 0 -0.00010(6)
Cs2x1 0 0
Cs2y1 -0.03841(19) 0.00802(16)
Cs2z1 0 0
Cs2x2 0 0.0257(3)
Cs2y2 0 0
Cs2z2 0 -0.00507(11)
Sn1x1 0 0
Sn1y1 -0.03684(14) 0.08749(17)
Sn1z1 0 0
Sn1x2 0 -0.00047(12)
Sn1y2 0 0
Sn2z2 0 -0.00105(5)
Sn2x1 0 0
Sn2y1 -0.03161(14) 0.07517(18)
Sn2z1 0 0
Sn2x2 0 -0.00244(11)
Sn2y2 0 0
Sn1z2 0 0.00039(5)
P1x1 0 0
P1y1 -0.0326(6) -0.0422(7)
P1z1 0 0
P1x2 0 0.0130(10)
P1y2 0 0
P1z2 0 -0.0039(4)
P2x1 0 0
P2y1 0.0195(5) -0.0324(7)
P2z1 0 0
P2x2 0 0.0057(4)
P2y2 0 0
P2z2 0 0.00044(17)
S1x1 0 0
S1y1 -0.0318(5) -0.0808(6)
S1z1 0 0
S1x2 0 0.0265(8)
S1y2 0 0
S1z2 0 -0.0012(3)
S2x1 -0.0046(5) 0.0020(5)
S2y1 -0.0218(4) -0.0409(5)
S2z1 -0.00216(18) 0.0084(2)
S2x2 0 0.0059(3)
S2y2 0 0.0013(4)
S2z2 0 -0.00277(15)
S3x1 0 0
S3y1 0.0333(5) -0.0655(6)
S3z1 0 0
S3x2 0 0.0259(9)
S3y2 0 0
S3z2 0 0.0002(3)
S4x1 0 0
S4y1 -0.0374(7) 0.0100(6)
S4z1 0 0
S4x2 0 -0.0042(6)
S4y2 0 0
S4z2 0 0.0006(3)
S5x1 0 0
S5y1 0.0357(6) 0.0110(5)
S5z1 0 0
S5x2 0 0.0144(12)
S5y2 0 0
S5z2 0 0.0021(5)
S6x1 -0.0088(4) 0.0008(4)
S6y1 0.0080(3) -0.0281(4)
S6z1 0.00506(17) 0.00810(18)
S6x2 0 0.0043(2)
S6y2 0 -0.0011(2)
S6z2 0 0.00072(12)