Engineering Papers⌕ Search
Home/Archive/DOE OSTI

DOE OSTI · 1291319

Materials Data on BPH9C2 by Materials Project

View original source ↗Read source document ↗Export metadata ↓

Abstract

BC2PH9 is gamma nitrogen structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four BC2PH9 clusters. B3- is bonded to one P5+ and three H+0.56+ atoms to form distorted BPH3 tetrahedra that share corners with two CPH3 tetrahedra. The B–P bond length is 1.92 Å. All B–H bond lengths are 1.22 Å. There are two inequivalent C+3.50- sites. In the first C+3.50- site, C+3.50- is bonded to one P5+ and three H+0.56+ atoms to form distorted CPH3 tetrahedra that share a cornercorner with one BPH3 tetrahedra and a cornercorner with one CPH3 tetrahedra. The C–P bond length is 1.82 Å. All C–H bond lengths are 1.10 Å. In the second C+3.50- site, C+3.50- is bonded to one P5+ and three H+0.56+ atoms to form distorted CPH3 tetrahedra that share a cornercorner with one BPH3 tetrahedra and a cornercorner with one CPH3 tetrahedra. The C–P bond length is 1.82 Å. All C–H bond lengths are 1.10 Å. P5+ is bonded in a trigonal non-coplanar geometry to one B3- and two C+3.50- atoms. There are nine inequivalent H+0.56+ sites. In the first H+0.56+ site, H+0.56+ is bonded in a single-bond geometry to one C+3.50- atom. In the second H+0.56+ site, H+0.56+ is bonded in a single-bond geometry to one C+3.50- atom. In the third H+0.56+ site, H+0.56+ is bonded in a single-bond geometry to one B3- atom. In the fourth H+0.56+ site, H+0.56+ is bonded in a single-bond geometry to one B3- atom. In the fifth H+0.56+ site, H+0.56+ is bonded in a single-bond geometry to one C+3.50- atom. In the sixth H+0.56+ site, H+0.56+ is bonded in a single-bond geometry to one C+3.50- atom. In the seventh H+0.56+ site, H+0.56+ is bonded in a single-bond geometry to one B3- atom. In the eighth H+0.56+ site, H+0.56+ is bonded in a single-bond geometry to one C+3.50- atom. In the ninth H+0.56+ site, H+0.56+ is bonded in a single-bond geometry to one C+3.50- atom.

Explore related subjects

36 MATERIALS SCIENCEB-C-H-PBPH9C2crystal structure

Keep this discovery

Explore connections, maps & timelines

BibTeXRIS

2020-04-30. Materials Data on BPH9C2 by Materials Project. https://doi.org/10.17188/1291319

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↗