The Role of Water and Hydroxyl Groups in the Structures of Stetindite and Coffinite, MSiO4 (M = Ce, U)

Strzelecki, Andrew C.; Barral, Thomas; Estevenon, Paul; Mesbah, Adel; Goncharov, Vitaliy; Baker, Jason; Bai, Jianming; Clavier, Nicolas; Szenknect, Stephanie; Migdisov, Artaches; Xu, Hongwu; Ewing, Rodney C.; Dacheux, Nicolas; Guo, Xiaofeng

doi:10.1021/acs.inorgchem.0c02757

The Role of Water and Hydroxyl Groups in the Structures of Stetindite and Coffinite, MSiO₄ (M = Ce, U)

Journal Article · Mon Jan 04 00:00:00 EST 2021 · Inorganic Chemistry

DOI:https://doi.org/10.1021/acs.inorgchem.0c02757· OSTI ID:1737457

Strzelecki, Andrew C. ^[1]; Barral, Thomas ^[2]; Estevenon, Paul ^[3]; Mesbah, Adel ^[3]; Goncharov, Vitaliy ^[4]; Baker, Jason ^[5]; Bai, Jianming ^[6]; Clavier, Nicolas ^[3]; Szenknect, Stephanie ^[3]; Migdisov, Artaches ^[5]; Xu, Hongwu ^[5]; Ewing, Rodney C. ^[7]; Dacheux, Nicolas ^[3]; Guo, Xiaofeng ^[8]

Washington State Univ., Pullman, WA (United States); Washington State University
Washington State Univ., Pullman, WA (United States); Univ. Montpellier, Bagnols sur Ceze (France)
Univ. Montpellier, Bagnols sur Ceze (France)
Washington State Univ., Pullman, WA (United States); Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Brookhaven National Lab. (BNL), Upton, NY (United States)
Stanford Univ., CA (United States)
Washington State Univ., Pullman, WA (United States)

Orthosilicates adopt the zircon structure types (I4₁/amd), consisting of isolated SiO₄ tetrahedra joined by A-site metal cations, such as Ce and U. They are of significant interest in the fields of geochemistry, mineralogy, nuclear waste form development, and material science. Stetindite (CeSiO₄) and coffinite (USiO₄) can be formed under hydrothermal conditions despite both being thermodynamically metastable. Water has been hypothesized to play a significant role in stabilizing and forming these orthosilicate phases, though little experimental evidence exists. To understand the effects of hydration or hydroxylation on these orthosilicates, in situ high-temperature synchrotron and laboratory-based X-ray diffraction was conducted from 25 to ~850 °C. Stetindite maintains its I4₁/amd symmetry with increasing temperature but exhibits a discontinuous expansion along the a-axis during heating, presumably due to the removal of water confined in the [001] channels, which shrink against thermal expansion along the a-axis. Furthermore, additional in situ high-temperature Raman and Fourier transform infrared spectroscopy also confirmed the presence of the confined water. Coffinite was also found to expand nonlinearly up to 600 °C and then thermally decompose into a mixture of UO₂ and SiO₂. A combination of dehydration and dehydroxylation is proposed for explaining the thermal behavior of coffinite synthesized hydrothermally. Additionally, we investigated high-temperature structures of two coffinite-thorite solid solutions, uranothorite (U_xTh_1–xSiO₄), which displayed complex variations in composition during heating that was attributed to the negative enthalpy of mixing. Lastly, for the first time, the coefficients of thermal expansion of CeSiO₄, USiO₄, U_0.46Th_0.54SiO₄, and U_0.9Th_0.1SiO₄ were determined to be α_V = 14.49 × 10^–6, 14.29 × 10^–6, 17.21 × 10^–6, and 17.23 × 10^–6 °C^–1, respectively.

View Accepted Manuscript (DOE)

Research Organization:: Brookhaven National Laboratory (BNL), Upton, NY (United States); Brookhaven National Laboratory (BNL), Upton, NY (United States). National Synchrotron Light Source II (NSLS-II); Los Alamos National Laboratory (LANL), Los Alamos, NM (United States); Washington State Univ., Pullman, WA (United States)

Sponsoring Organization:: USDOE Laboratory Directed Research and Development (LDRD) Program; USDOE Office of Nuclear Energy (NE); USDOE Office of Science (SC); USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: 89233218CNA000001; NE0008582; SC0012704

OSTI ID:: 1737457

Alternate ID(s):: OSTI ID: 1808838
OSTI ID: 1817196
OSTI ID: 1763335

Report Number(s):: BNL--221989-2021-JAAM; BNL-220926-2021-JAAM; LA-UR--20-27006

Journal Information:: Inorganic Chemistry, Journal Name: Inorganic Chemistry Journal Issue: 2 Vol. 60; ISSN 0020-1669

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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