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DOE OSTI · 1289535

Materials Data on SrCaI4 by Materials Project

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Abstract

SrCaI4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six I1- atoms to form SrI6 octahedra that share corners with four CaI6 octahedra, edges with two equivalent SrI6 octahedra, and edges with three CaI6 octahedra. The corner-sharing octahedra tilt angles range from 10–19°. There are a spread of Sr–I bond distances ranging from 3.14–3.44 Å. In the second Sr2+ site, Sr2+ is bonded to six I1- atoms to form SrI6 octahedra that share corners with four CaI6 octahedra, edges with two equivalent CaI6 octahedra, and edges with three SrI6 octahedra. The corner-sharing octahedra tilt angles range from 10–18°. There are a spread of Sr–I bond distances ranging from 3.14–3.45 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with four SrI6 octahedra, edges with two equivalent CaI6 octahedra, and edges with three SrI6 octahedra. The corner-sharing octahedra tilt angles range from 10–19°. There are a spread of Ca–I bond distances ranging from 2.99–3.29 Å. In the second Ca2+ site, Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with four SrI6 octahedra, edges with two equivalent SrI6 octahedra, and edges with three CaI6 octahedra. The corner-sharing octahedra tilt angles range from 10–18°. There are a spread of Ca–I bond distances ranging from 2.99–3.29 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a linear geometry to one Sr2+ and one Ca2+ atom. In the second I1- site, I1- is bonded in a linear geometry to one Sr2+ and one Ca2+ atom. In the third I1- site, I1- is bonded in a distorted see-saw-like geometry to three Sr2+ and one Ca2+ atom. In the fourth I1- site, I1- is bonded in a distorted see-saw-like geometry to one Sr2+ and three Ca2+ atoms. In the fifth I1- site, I1- is bonded in a distorted see-saw-like geometry to two Sr2+ and two Ca2+ atoms.

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36 MATERIALS SCIENCECa-I-Srcrystal structureSrCaI4

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2020-04-29. Materials Data on SrCaI4 by Materials Project. https://doi.org/10.17188/1289535

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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↗