Search NASA⌕ Search
Home/Archive/DOE OSTI

DOE OSTI · 1277395

Materials Data on TiAs2 by Materials Project

View original source ↗Read source document ↗Export metadata ↓

Abstract

TiAs2 is Magnesium tetraboride-like structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 8-coordinate geometry to eight As2- atoms. There are a spread of Ti–As bond distances ranging from 2.68–2.71 Å. In the second Ti4+ site, Ti4+ is bonded in a 9-coordinate geometry to nine As2- atoms. There are a spread of Ti–As bond distances ranging from 2.63–3.06 Å. There are four inequivalent As2- sites. In the first As2- site, As2- is bonded in a 6-coordinate geometry to six Ti4+ atoms. In the second As2- site, As2- is bonded in a 8-coordinate geometry to four Ti4+ and four As2- atoms. All As–As bond lengths are 2.75 Å. In the third As2- site, As2- is bonded in a 6-coordinate geometry to three Ti4+ and three As2- atoms. The As–As bond length is 2.58 Å. In the fourth As2- site, As2- is bonded in a 6-coordinate geometry to four Ti4+ and two equivalent As2- atoms.

Explore related subjects

36 MATERIALS SCIENCEAs-Ticrystal structureTiAs2

Keep this discovery

Explore connections, maps & timelines

BibTeXRIS

2020-07-15. Materials Data on TiAs2 by Materials Project. https://doi.org/10.17188/1277395

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↗