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DOE OSTI2020

Materials Data on PRuS by Materials Project

Ru(PS) crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ru5+ is bonded to three equivalent P3- and three equivalent S2- atoms to form distorted RuP3S3 octahedra that share corners with eight equivalent RuP3S3 octahedra, corners with three equivalent PRu3S tetrahedra, corners with three equivalent SPRu3 tetrahedra, and edges with two equivalent RuP3S3 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Ru–P bond distances ranging from 2.39–2.41 Å. There are one shorter (2.33 Å) and two longer (2.34 Å) Ru–S bond lengths. P3- is bonded to three equivalent Ru5+ and one S2- atom to form distorted PRu3S tetrahedra that share corners with three equivalent RuP3S3 octahedra, corners with four equivalent PRu3S tetrahedra, corners with nine equivalent SPRu3 tetrahedra, and an edgeedge with one PRu3S tetrahedra. The corner-sharing octahedra tilt angles range from 66–71°. The P–S bond length is 2.25 Å. S2- is bonded to three equivalent Ru5+ and one P3- atom to form SPRu3 tetrahedra that share corners with three equivalent RuP3S3 octahedra, corners with four equivalent SPRu3 tetrahedra, corners with nine equivalent PRu3S tetrahedra, and an edgeedge with one SPRu3 tetrahedra. The corner-sharing octahedra tilt angles range from 74–78°.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Unseeded, spontaneous nucleation of spherulitic magnesium calcite

Most of the sedimentary carbonates deposited in the marine environments are composed of calcium carbonate minerals with varying amounts of incorporated Mg 2+ . However, understanding how interactions of impurities with carbonate and their incorporation affect sediments behavior remains a challenge. Here, a new insight is obtained by monitoring solution composition, morphology, and electrokinetic potential of carbonate particles formed in a spontaneous unseeded batch precipitation experiment using electrochemical and scanning electron microscopy methods. The solid composition and growth rate are extracted from changes in the bulk composition and fitted to chemical affinity rate law, revealing that the precipitation pathway consists of second-order dissolution and first-order precipitation. The molecular dynamics simulations show that the lattice strain induced by randomly substituting Ca 2+ by Mg 2+ stabilizes spherical nanoparticles and reduces their surface area and volume. Combining kinetics and thermodynamics insight, we conclude that variation in the carbonate bulk and interfacial energies, along with the solution supersaturation, lead to the dissolution-precipitation transformation pathway from Mg-rich to Mg-poor carbonate phase that preserves spherulitic morphology. Furthermore, our findings are relevant for long-standing questions of how impurities influence diagenesis of carbonate sediments and spherulitic carbonate particles' origin.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗