Temperature dependence of the crystal structure of α-AgSCN by powder neutron diffraction

Darrick J. Williams; L. L. Daemen; S. C. Vogel; Th Proffen

doi:10.1107/S0021889807048236

Temperature dependence of the crystal structure of α-AgSCN by powder neutron diffraction

Darrick J. Williams
, L. L. Daemen
, S. C. Vogel
, Th Proffen

Research output: Contribution to journal › Article › peer-review

5 Scopus citations

Abstract

A structural study of α-AgSCN was carried out using the neutron powder diffractometer HIPPO (high-pressure preferred orientation powder) at ten different temperatures between 25 and 275 K. The structure of α-AgSCN was refined using the Rietveld method and the symmetry elements for the material were found to be: space group No. 15, C2/c, a = 8.7210 (8) Å, b = 7.9318 (8) Å, c = 12.3329 (5) Å, β = 138.750 (3)°, volume = 562.497 (9) Å³ and Z = 8. The Ag⁺ cation has tetrahedral coordination and is surrounded by three -SCN thiocyanate ligands and one isothiocyanate -NCS ligand down to 25 K, with no structural changes. The bond lengths at 275 K are Ag-S1 = 2.749 (10), Ag-S2 = 2.995 (11), Ag-S3 = 2.411 (11), Ag-N = 2.150 (5), S-C = 1.783 (11) and C-N = 1.1447 (35) Å. The bond lengths at 25 K are Ag-S1 = 2.782 (5), Ag-S2 = 2.941 (5), Ag-S3 = 2.431 (5), Ag-N = 2.1526 (26), S-C = 1.749 (5) and C-N = 1.140 (2) Å.

Original language	English
Pages (from-to)	1039-1043
Number of pages	5
Journal	Journal of Applied Crystallography
Volume	40
Issue number	6
DOIs	https://doi.org/10.1107/S0021889807048236
State	Published - Nov 10 2007
Externally published	Yes

Keywords

Disorder
Order
Pseudohalides
Silver thiocyanate
Thermal expansion

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@article{80c4a95a8ec541e8b6624e6555a67386,

title = "Temperature dependence of the crystal structure of α-AgSCN by powder neutron diffraction",

abstract = "A structural study of α-AgSCN was carried out using the neutron powder diffractometer HIPPO (high-pressure preferred orientation powder) at ten different temperatures between 25 and 275 K. The structure of α-AgSCN was refined using the Rietveld method and the symmetry elements for the material were found to be: space group No. 15, C2/c, a = 8.7210 (8) {\AA}, b = 7.9318 (8) {\AA}, c = 12.3329 (5) {\AA}, β = 138.750 (3)°, volume = 562.497 (9) {\AA}3 and Z = 8. The Ag+ cation has tetrahedral coordination and is surrounded by three -SCN thiocyanate ligands and one isothiocyanate -NCS ligand down to 25 K, with no structural changes. The bond lengths at 275 K are Ag-S1 = 2.749 (10), Ag-S2 = 2.995 (11), Ag-S3 = 2.411 (11), Ag-N = 2.150 (5), S-C = 1.783 (11) and C-N = 1.1447 (35) {\AA}. The bond lengths at 25 K are Ag-S1 = 2.782 (5), Ag-S2 = 2.941 (5), Ag-S3 = 2.431 (5), Ag-N = 2.1526 (26), S-C = 1.749 (5) and C-N = 1.140 (2) {\AA}.",

keywords = "Disorder, Order, Pseudohalides, Silver thiocyanate, Thermal expansion",

author = "Williams, \{Darrick J.\} and Daemen, \{L. L.\} and Vogel, \{S. C.\} and Th Proffen",

year = "2007",

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doi = "10.1107/S0021889807048236",

language = "English",

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journal = "Journal of Applied Crystallography",

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publisher = "International Union of Crystallography",

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T1 - Temperature dependence of the crystal structure of α-AgSCN by powder neutron diffraction

AU - Williams, Darrick J.

AU - Daemen, L. L.

AU - Vogel, S. C.

AU - Proffen, Th

PY - 2007/11/10

Y1 - 2007/11/10

N2 - A structural study of α-AgSCN was carried out using the neutron powder diffractometer HIPPO (high-pressure preferred orientation powder) at ten different temperatures between 25 and 275 K. The structure of α-AgSCN was refined using the Rietveld method and the symmetry elements for the material were found to be: space group No. 15, C2/c, a = 8.7210 (8) Å, b = 7.9318 (8) Å, c = 12.3329 (5) Å, β = 138.750 (3)°, volume = 562.497 (9) Å3 and Z = 8. The Ag+ cation has tetrahedral coordination and is surrounded by three -SCN thiocyanate ligands and one isothiocyanate -NCS ligand down to 25 K, with no structural changes. The bond lengths at 275 K are Ag-S1 = 2.749 (10), Ag-S2 = 2.995 (11), Ag-S3 = 2.411 (11), Ag-N = 2.150 (5), S-C = 1.783 (11) and C-N = 1.1447 (35) Å. The bond lengths at 25 K are Ag-S1 = 2.782 (5), Ag-S2 = 2.941 (5), Ag-S3 = 2.431 (5), Ag-N = 2.1526 (26), S-C = 1.749 (5) and C-N = 1.140 (2) Å.

AB - A structural study of α-AgSCN was carried out using the neutron powder diffractometer HIPPO (high-pressure preferred orientation powder) at ten different temperatures between 25 and 275 K. The structure of α-AgSCN was refined using the Rietveld method and the symmetry elements for the material were found to be: space group No. 15, C2/c, a = 8.7210 (8) Å, b = 7.9318 (8) Å, c = 12.3329 (5) Å, β = 138.750 (3)°, volume = 562.497 (9) Å3 and Z = 8. The Ag+ cation has tetrahedral coordination and is surrounded by three -SCN thiocyanate ligands and one isothiocyanate -NCS ligand down to 25 K, with no structural changes. The bond lengths at 275 K are Ag-S1 = 2.749 (10), Ag-S2 = 2.995 (11), Ag-S3 = 2.411 (11), Ag-N = 2.150 (5), S-C = 1.783 (11) and C-N = 1.1447 (35) Å. The bond lengths at 25 K are Ag-S1 = 2.782 (5), Ag-S2 = 2.941 (5), Ag-S3 = 2.431 (5), Ag-N = 2.1526 (26), S-C = 1.749 (5) and C-N = 1.140 (2) Å.

KW - Disorder

KW - Order

KW - Pseudohalides

KW - Silver thiocyanate

KW - Thermal expansion

UR - https://www.scopus.com/pages/publications/36048992794

U2 - 10.1107/S0021889807048236

DO - 10.1107/S0021889807048236

M3 - Article

AN - SCOPUS:36048992794

SN - 0021-8898

VL - 40

SP - 1039

EP - 1043

JO - Journal of Applied Crystallography

JF - Journal of Applied Crystallography

IS - 6

ER -

Temperature dependence of the crystal structure of α-AgSCN by powder neutron diffraction

Abstract

Keywords

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