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Materials Data on NaClO4 by Materials Project

NaClO4 is Zircon-like structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.42–2.74 Å. There are two inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one Cl atom. The O–Cl bond length is 1.46 Å. In the second O site, O is bonded in a 2-coordinate geometry to two equivalent Na and one Cl atom. The O–Cl bond length is 1.46 Å. Cl is bonded in a tetrahedral geometry to four O atoms.

36 MATERIALS SCIENCE↗

Materials Data on NaClO4 by Materials Project

NaClO4 is Zircon-like structured and crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Na is bonded in a 8-coordinate geometry to eight equivalent O atoms. There are four shorter (2.55 Å) and four longer (2.71 Å) Na–O bond lengths. O is bonded in a 3-coordinate geometry to two equivalent Na and one Cl atom. The O–Cl bond length is 1.46 Å. Cl is bonded in a tetrahedral geometry to four equivalent O atoms.

36 MATERIALS SCIENCE↗

Materials Data on NaClO4 by Materials Project

NaClO4 is Iron carbide-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Na is bonded in a 12-coordinate geometry to twelve equivalent O atoms. All Na–O bond lengths are 3.09 Å. O is bonded in a single-bond geometry to three equivalent Na and one Cl atom. The O–Cl bond length is 1.46 Å. Cl is bonded in a tetrahedral geometry to four equivalent O atoms.

36 MATERIALS SCIENCE↗

Materials Data on NaClO4 by Materials Project

NaClO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.57–2.71 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to one Na and one Cl atom. The O–Cl bond length is 1.45 Å. In the second O site, O is bonded in a 1-coordinate geometry to two equivalent Na and one Cl atom. The O–Cl bond length is 1.47 Å. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one Cl atom. The O–Cl bond length is 1.46 Å. Cl is bonded in a tetrahedral geometry to four O atoms.

36 MATERIALS SCIENCE↗

Materials Data on Ba4NaAl2B8(ClO6)3 by Materials Project

NaBa4Al2B8O18Cl3 crystallizes in the tetragonal P4_2nm space group. The structure is three-dimensional. Na1+ is bonded to four equivalent O2- and one Cl1- atom to form distorted NaClO4 square pyramids that share edges with two equivalent BO4 tetrahedra. All Na–O bond lengths are 2.59 Å. The Na–Cl bond length is 2.68 Å. Ba2+ is bonded in a 10-coordinate geometry to seven O2- and three Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.30 Å. There are a spread of Ba–Cl bond distances ranging from 3.15–3.43 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two BO4 tetrahedra. There is two shorter (1.77 Å) and two longer (1.78 Å) Al–O bond length. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and a cornercorner with one BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.50 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra, a cornercorner with one BO4 tetrahedra, and an edgeedge with one NaClO4 square pyramid. There are a spread of B–O bond distances ranging from 1.44–1.53 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Al3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Ba2+, and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+, one Al3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+, one Al3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Ba2+ and two B3+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four equivalent Ba2+ atoms to form distorted edge-sharing ClBa4 tetrahedra. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Na1+ and four equivalent Ba2+ atoms.

36 MATERIALS SCIENCE↗

Colloidal Behavior of Plutonium Oxide in Concentrated Electrolyte Solutions

The Hanford Site in Washington State manages legacy high-level radioactive waste streams that display major chemistry and engineering challenges, including the high salt levels and pH values that correspond to conditions under which many classical concepts describing chemical reactivity cannot be applied. One particular challenge that needs to be tackled at Hanford is that Pu concentrations, [Pu], in the soluble phases of the tank wastes are higher than expected based on the solubility of crystalline PuO2, which is widely accepted to be caused by the formation of PuO2 colloid, consisting of nano- to submicron-sized particles (PuO2 NPs). Fundamental research underpinning the behavior of PuO2 NPs under conditions not only relevant to the Hanford tank waste but at high ionic strength in general is needed to reliably predict the chemical reactivity of PuO2 NPs and develop engineering solutions to safely and efficiently process high-level radioactive waste into forms suitable for long-term storage. In this work, we study the behavior of PuO2 NPs (particle size ~100 nm) under high ionic strength conditions by reacting it with highly concentrated (up to 5 M) salt solutions. We explore different electrolyte compositions to elucidate the impact of different anions (NO3-, Cl-, ClO4-, SO42-, C2O42-, CO32-) on the stability of PuO2 NP in the acidic and alkaline pH regime. PuO2 NP aggregation and precipitation as function electrolyte concentration is tracked by a combination of liquid scintillation counting, dynamic light scattering for determination of particle size distributions, and zeta potentials as a proxy for particle charge. At acidic pH, electrolytes containing non-coordinating anions, such as NaNO3, NaCl, and NaClO4 mostly stabilize PuO2 NPs over a large electrolyte concentration range, showing only subtle differences in their reactivity. Other electrolyte anions show a more pronounced effect on the PuO2 NP stability: SO42-, binds directly to the particles’ surface, reverses the particle charge, and precipitates the PuO2 NPs efficiently even at intermediate sulfate concentrations (>0.1 M). In contrast, C2O42- is found to lead to high [Pu] in solution, in the milli-molar range, even at mildly acidic pH (~4). Thermodynamic modeling of the dissolved Pu concentrations using PHREEQC is unable to predict the observed [Pu] in the acidic pH regime, supporting the influence of colloids in maintaining elevated [Pu]. It is noteworthy that the current thermodynamic databases do not include constants for colloidal Pu phases and cannot accurately predict many of the high ionic strength solutions relevant to this work. The mechanisms and models responsible for these observations will need further investigation in the future. At high pH values (~12), PuO2 NPs exhibits classical sol-gel chemistry, meaning that upon destabilization of the colloidal sol, for example by addition of concentrated NaOH, highly porous and viscid PuO2 coagulates are formed that consist of a three-dimensional network likely held together by physical interactions. The PuO2 NP coagulate shows no significant reversibility of the aggregation when contacted with concentrated brines; however, PuO2 NPs can be efficiently resuspended in solution by addition of diluted electrolytes, alkaline solutions containing high amounts of carbonate, or simple addition of water. Especially carbonate is shown to stabilize PuO2 NPs in solution at high pH, characterized by stable colloidal suspensions that are resistant against sedimentation during centrifugation. Thermodynamic modeling of the carbonate system was able to predict an increasing dissolved Pu concentration with increasing carbonate concentration. However, the model was profoundly sensitive to the fixed redox potential and does not include any thermodynamic constants for colloidal Pu species.

Neumann, Julia↗