Nearly Identical but Not Isotypic: Influence of Lanthanide Contraction on Cs2NaLn(PS 4)2 (Ln = La–Nd, Sm, and Gd–Ho)

Klepov, Vladislav V.; Pace, Kristen A.; Breton, Logan S.; Kocevski, Vancho; Besmann, Theodore M.; zur Loye, Hans-Conrad

doi:10.1021/acs.inorgchem.9b03200

Title: Nearly Identical but Not Isotypic: Influence of Lanthanide Contraction on Cs₂NaLn(PS ₄)₂ (Ln = La–Nd, Sm, and Gd–Ho)

Journal Article · 21 January 2020 · Inorganic Chemistry

DOI: https://doi.org/10.1021/acs.inorgchem.9b03200 · OSTI ID:1605386

^[1]; Pace, Kristen A. ^[2]; Breton, Logan S. ^[2];

^[3]; Besmann, Theodore M. ^[4];

^[2]

Univ. of South Carolina, Columbia, SC (United States). Dept. of Chemistry and Biochemistry; University of South Carolina
Univ. of South Carolina, Columbia, SC (United States). Dept. of Chemistry and Biochemistry
Univ. of South Carolina, Columbia, SC (United States). Nuclear Engineering Program; Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Univ. of South Carolina, Columbia, SC (United States). Nuclear Engineering Program

The effect of the lanthanide contraction often results in topological and symmetry changes in compounds with the same compositions as a function of lanthanide cation size. Here we report on the first example of a lanthanide thiophosphate exhibiting a change in the lanthanide cation environment without any topological or symmetry change. A series of new lanthanide thiophosphates with mixed alkali cations was obtained via a flux crystal growth technique using a CsI flux. The obtained compounds Cs₂NaLn(PS₄)₂ (Ln = La–Nd, Sm, Gd–Ho) were grown as large single crystals (~0.1–1 mm³) and characterized using single crystal X-ray diffraction and magnetic susceptibility measurements. Moving across the series, the structural studies revealed a change in the lanthanide coordination environment dependent upon the identity of the lanthanide. Although all compounds in the Cs₂NaLn(PS₄)₂ series crystallize in the same space group and have the same Wyckoff positions of the atoms, a slight size change between Sm³⁺ and Gd³⁺ causes a subtle change in coordination number from 9 (for Ln = La–Sm) to 8 (for Ln = Gd–Ho), resulting in two distinct but virtually identical structure types. Ab initio calculations were performed, and the observed experimental trend was corroborated computationally. Finally, magnetic measurements performed on the Cs₂NaLn(PS₄)₂ (Ln = Ce, Pr, Nd, Gd, and Tb) compounds revealed paramagnetic behavior.

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Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Center for Hierarchical Waste Form Materials (CHWM); Univ. of South Carolina, Columbia, SC (United States)

Sponsoring Organization:: National Energy Research Scientific Computing Center (NERSC); USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0016574; SC0018739

OSTI ID:: 1605386

Journal Information:: Inorganic Chemistry, Journal Name: Inorganic Chemistry Journal Issue: 3 Vol. 59; ISSN 0020-1669

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
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CSD 1962586: Experimental Crystal Structure Determination V., Klepov, Vladislav; A., Pace, Kristen; S., Breton, Logan https://doi.org/10.25505/fiz.icsd.cc23w77h The current record is supplemented by this dataset	dataset	January 2020
CSD 1962587: Experimental Crystal Structure Determination V., Klepov, Vladislav; A., Pace, Kristen; S., Breton, Logan https://doi.org/10.25505/fiz.icsd.cc23w78j The current record is supplemented by this dataset	dataset	January 2020
CSD 1962588: Experimental Crystal Structure Determination V., Klepov, Vladislav; A., Pace, Kristen; S., Breton, Logan https://doi.org/10.25505/fiz.icsd.cc23w79k The current record is supplemented by this dataset	dataset	January 2020
CSD 1962589: Experimental Crystal Structure Determination V., Klepov, Vladislav; A., Pace, Kristen; S., Breton, Logan https://doi.org/10.25505/fiz.icsd.cc23w7bl The current record is supplemented by this dataset	dataset	January 2020
CSD 1962590: Experimental Crystal Structure Determination V., Klepov, Vladislav; A., Pace, Kristen; S., Breton, Logan https://doi.org/10.25505/fiz.icsd.cc23w7cm The current record is supplemented by this dataset	dataset	January 2020
CSD 1962591: Experimental Crystal Structure Determination V., Klepov, Vladislav; A., Pace, Kristen; S., Breton, Logan https://doi.org/10.25505/fiz.icsd.cc23w7dn The current record is supplemented by this dataset	dataset	January 2020
CSD 1962592: Experimental Crystal Structure Determination V., Klepov, Vladislav; A., Pace, Kristen; S., Breton, Logan https://doi.org/10.25505/fiz.icsd.cc23w7fp The current record is supplemented by this dataset	dataset	January 2020
CSD 1962593: Experimental Crystal Structure Determination V., Klepov, Vladislav; A., Pace, Kristen; S., Breton, Logan https://doi.org/10.25505/fiz.icsd.cc23w7gq The current record is supplemented by this dataset	dataset	January 2020
CSD 1962594: Experimental Crystal Structure Determination V., Klepov, Vladislav; A., Pace, Kristen; S., Breton, Logan https://doi.org/10.25505/fiz.icsd.cc23w7hr The current record is supplemented by this dataset	dataset	January 2020
CSD 1962595: Experimental Crystal Structure Determination V., Klepov, Vladislav; A., Pace, Kristen; S., Breton, Logan https://doi.org/10.25505/fiz.icsd.cc23w7js The current record is supplemented by this dataset	dataset	January 2020
CSD 1962596: Experimental Crystal Structure Determination V., Klepov, Vladislav; A., Pace, Kristen; S., Breton, Logan https://doi.org/10.25505/fiz.icsd.cc23w7kt The current record is supplemented by this dataset	dataset	January 2020
CSD 1962605: Experimental Crystal Structure Determination V., Klepov, Vladislav; A., Pace, Kristen; S., Breton, Logan https://doi.org/10.25505/fiz.icsd.cc23w7v3 The current record is supplemented by this dataset	dataset	January 2020

Title: Nearly Identical but Not Isotypic: Influence of Lanthanide Contraction on Cs2NaLn(PS 4)2 (Ln = La–Nd, Sm, and Gd–Ho)

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Title: Nearly Identical but Not Isotypic: Influence of Lanthanide Contraction on Cs₂NaLn(PS ₄)₂ (Ln = La–Nd, Sm, and Gd–Ho)