Search NASA⌕ Search
Home/Archive/DOE OSTI

DOE OSTI · 1730264

Materials Data on ZrO2F5 by Materials Project

View original source ↗Read source document ↗Export metadata ↓

Abstract

ZrO2F5 crystallizes in the monoclinic P2/m space group. The structure is two-dimensional and consists of two oxygen molecules and one ZrF5 sheet oriented in the (0, 1, 0) direction. In the ZrF5 sheet, Zr is bonded in a 8-coordinate geometry to eight F atoms. There are a spread of Zr–F bond distances ranging from 2.09–2.18 Å. There are four inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Zr atom. In the second F site, F is bonded in a bent 120 degrees geometry to two equivalent Zr atoms. In the third F site, F is bonded in a bent 120 degrees geometry to two equivalent Zr atoms. In the fourth F site, F is bonded in a bent 120 degrees geometry to two equivalent Zr atoms.

Explore related subjects

36 MATERIALS SCIENCEcrystal structureF-O-ZrZrO2F5

Keep this discovery

Explore connections, maps & timelines

BibTeXRIS

2020-06-05. Materials Data on ZrO2F5 by Materials Project. https://doi.org/10.17188/1730264

Cite the original work for its findings. Save a collection to share your selection of sources.

KEEP EXPLORING

Related reports

DOE OSTI2026

Cyclic moisture reactivation of calcium sorbents for long duration thermochemical energy storage

The transition to a flexible and reliable energy infrastructure, using electro-thermal energy generation technologies such as geothermal, concentrated solar power, and nuclear, usually demands simultaneous advancement of thermal energy storage (TES) to support on-demand electricity generation and industrial applications while mitigating the inherent intermittency of renewable energy sources and power outages from direct energy generation. Among TES technologies, thermochemical energy storage (TCES) based on calcium looping emerges as a compelling high-power energy storage candidate due to its high reaction enthalpy, compatibility with elevated operating temperatures, and abundance of low-cost materials. However, the long-term durability of calcium-based sorbents for TCES is hindered by surface sintering and particle aggregation, leading to performance degradation over repeated thermal cycles. This study explores a moisture hydration-based strategy to regenerate a degraded calcium sorbent and mitigate performance degradation for long duration TCES. The addition of moisture transforms calcium oxide into calcium hydroxide and produces intercalation water layers, associated with a regenerated surface area and reduced calcium oxide crystallite size. Both these effects are beneficial in restoring the sorbents' reactivity for carbonization. Additionally, an optimized hydration-assisted reactivation protocol balances the recovered energy storage capacity with heating penalty required for moisture removal from hydrated samples, resulting in an enhanced energy storage capacity up to 176% compared to benchmark sorbents that undergo cycling without reactivation after 60 cycles. In conclusion, these results highlight the potential of hydration-assisted reactivation to enhance the long-term performance of TCES, providing an effective pathway to advancing electro-thermal storage technologies.

36 MATERIALS SCIENCE↗