Search NASA⌕ Search
Home/Archive/DOE OSTI

DOE OSTI · 1729224

Materials Data on Ba(InP)2 by Materials Project

View original source ↗Read source document ↗Export metadata ↓

Abstract

BaIn2P2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six P3- atoms to form edge-sharing BaP6 octahedra. There are a spread of Ba–P bond distances ranging from 3.22–3.33 Å. In the second Ba2+ site, Ba2+ is bonded to six P3- atoms to form edge-sharing BaP6 octahedra. There are a spread of Ba–P bond distances ranging from 3.20–3.49 Å. There are four inequivalent In2+ sites. In the first In2+ site, In2+ is bonded in a trigonal non-coplanar geometry to three equivalent P3- atoms. All In–P bond lengths are 2.67 Å. In the second In2+ site, In2+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are two shorter (2.65 Å) and one longer (2.68 Å) In–P bond lengths. In the third In2+ site, In2+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are one shorter (2.64 Å) and two longer (2.69 Å) In–P bond lengths. In the fourth In2+ site, In2+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are one shorter (2.67 Å) and two longer (2.68 Å) In–P bond lengths. There are four inequivalent P3- sites. In the first P3- site, P3- is bonded to three Ba2+ and three In2+ atoms to form a mixture of edge and corner-sharing PBa3In3 octahedra. The corner-sharing octahedra tilt angles range from 7–12°. In the second P3- site, P3- is bonded to three Ba2+ and three equivalent In2+ atoms to form a mixture of edge and corner-sharing PBa3In3 octahedra. The corner-sharing octahedra tilt angles range from 20–73°. In the third P3- site, P3- is bonded to three equivalent Ba2+ and three In2+ atoms to form a mixture of edge and corner-sharing PBa3In3 octahedra. The corner-sharing octahedra tilt angles range from 7–73°. In the fourth P3- site, P3- is bonded to three equivalent Ba2+ and three In2+ atoms to form a mixture of edge and corner-sharing PBa3In3 octahedra. The corner-sharing octahedra tilt angles range from 12–66°.

Explore related subjects

36 MATERIALS SCIENCEBa(InP)2Ba-In-Pcrystal structure

Keep this discovery

Explore connections, maps & timelines

BibTeXRIS

2020-05-03. Materials Data on Ba(InP)2 by Materials Project. https://doi.org/10.17188/1729224

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↗