Crystal structure of radium sulfate: An X-ray powder diffraction and density functional theory study
Journal article, 2017

Radium-barium sulfate (Ra0.76Ba0.24SO4) powder was examined using X-ray Diffraction (XRD) technique and its crystal structure was optimized using Density Functional Theory (DFT). XRD data show that radium and barium sulfate form a solid solution and that Ra0.76Ba0.24SO4 is orthorhombic and isostructural with pure RaSO4, barite (BaSO4), celestite (SrSO4) and anglesite (PbSO4), crystallizing in the space group Pmna (No. 62). The unit cell parameters of the Ra0.76Ba0.24SO4 crystal have been determined using Rietveld refinement and were extrapolated to unit cell parameters of the pure RaSO4 phase using Vegard's law: a=9.129(8), b=5.538(3), c=7.313(5) Å. DFT geometry optimization was used to derive atomic coordinates and interatomic distances in both Ra0.76Ba0.24SO4 and pure RaSO4. The experimental and DFT geometry optimization results obtained in this work are in good agreement with each other, and furthermore with literature data.

Alkaline-earth metals

X-ray diffraction

Co-precipitation

Radium sulfate

RaSO4

Author

Artem Matyskin

Chalmers, Chemistry and Chemical Engineering, Energy and Material, Nuclear Chemistry

Industrial Materials Recycling

Rikard Ylmén

Chalmers, Chemistry and Chemical Engineering, Energy and Material, Nuclear Chemistry

Industrial Materials Recycling

Petra Lagerkvist

Swedish Defence Research Agency (FOI)

Henrik Ramebäck

Chalmers, Chemistry and Chemical Engineering, Energy and Material, Nuclear Chemistry

Christian Ekberg

Chalmers, Chemistry and Chemical Engineering, Energy and Material, Nuclear Chemistry

Industrial Materials Recycling

Journal of Solid State Chemistry

0022-4596 (ISSN) 1095-726X (eISSN)

Vol. 253 15-20

Subject Categories

Inorganic Chemistry

Geochemistry

Environmental Sciences

Driving Forces

Sustainable development

Areas of Advance

Energy

Roots

Basic sciences

DOI

10.1016/j.jssc.2017.05.024

More information

Latest update

2/27/2018