Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Fe2S”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

4 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Fe2S by Materials Project

FeFeS crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted bent 150 degrees geometry to two S atoms. There are one shorter (2.23 Å) and one longer (2.28 Å) Fe–S bond lengths. In the second Fe site, Fe is bonded in a 2-coordinate geometry to three S atoms. There are a spread of Fe–S bond distances ranging from 2.30–2.64 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to four S atoms. There are a spread of Fe–S bond distances ranging from 2.26–2.62 Å. In the fourth Fe site, Fe is bonded in a 3-coordinate geometry to three S atoms. There are a spread of Fe–S bond distances ranging from 2.30–2.32 Å. In the fifth Fe site, Fe is bonded in a 3-coordinate geometry to three S atoms. There are a spread of Fe–S bond distances ranging from 2.15–2.21 Å. In the sixth Fe site, Fe is bonded in a 3-coordinate geometry to three S atoms. There are one shorter (2.23 Å) and two longer (2.29 Å) Fe–S bond lengths. In the seventh Fe site, Fe is bonded in a 3-coordinate geometry to three S atoms. There are one shorter (2.28 Å) and two longer (2.37 Å) Fe–S bond lengths. In the eighth Fe site, Fe is bonded in a 3-coordinate geometry to three S atoms. All Fe–S bond lengths are 2.25 Å. In the ninth Fe site, Fe is bonded in a 3-coordinate geometry to three S atoms. There are two shorter (2.24 Å) and one longer (2.34 Å) Fe–S bond lengths. In the tenth Fe site, Fe is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Fe–S bond distances ranging from 2.25–2.56 Å. In the eleventh Fe site, Fe is bonded in a 3-coordinate geometry to three S atoms. There are a spread of Fe–S bond distances ranging from 2.32–2.48 Å. In the twelfth Fe site, Fe is bonded in a distorted trigonal non-coplanar geometry to three S atoms. There are a spread of Fe–S bond distances ranging from 2.16–2.20 Å. In the thirteenth Fe site, Fe is bonded in a distorted rectangular see-saw-like geometry to four S atoms. There are a spread of Fe–S bond distances ranging from 2.20–2.22 Å. In the fourteenth Fe site, Fe is bonded in a 1-coordinate geometry to three equivalent S atoms. There are a spread of Fe–S bond distances ranging from 2.34–2.60 Å. There are seven inequivalent S sites. In the first S site, S is bonded in a 5-coordinate geometry to five Fe atoms. In the second S site, S is bonded in a 5-coordinate geometry to five Fe atoms. In the third S site, S is bonded in a 7-coordinate geometry to seven Fe atoms. In the fourth S site, S is bonded in a 6-coordinate geometry to six Fe atoms. In the fifth S site, S is bonded in a 7-coordinate geometry to seven Fe atoms. In the sixth S site, S is bonded in a 6-coordinate geometry to six Fe atoms. In the seventh S site, S is bonded in a 5-coordinate geometry to eight Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe2S by Materials Project

FeFeS crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are fourteen inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted bent 150 degrees geometry to two S atoms. There are one shorter (2.14 Å) and one longer (2.18 Å) Fe–S bond lengths. In the second Fe site, Fe is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Fe–S bond distances ranging from 2.21–2.42 Å. In the third Fe site, Fe is bonded in a 3-coordinate geometry to three S atoms. There are one shorter (2.24 Å) and two longer (2.32 Å) Fe–S bond lengths. In the fourth Fe site, Fe is bonded in a 1-coordinate geometry to three S atoms. There are one shorter (2.22 Å) and two longer (2.56 Å) Fe–S bond lengths. In the fifth Fe site, Fe is bonded in a 3-coordinate geometry to three S atoms. There are one shorter (2.18 Å) and two longer (2.19 Å) Fe–S bond lengths. In the sixth Fe site, Fe is bonded in a 3-coordinate geometry to three S atoms. There are one shorter (2.18 Å) and two longer (2.23 Å) Fe–S bond lengths. In the seventh Fe site, Fe is bonded in a 3-coordinate geometry to three S atoms. There are two shorter (2.19 Å) and one longer (2.20 Å) Fe–S bond lengths. In the eighth Fe site, Fe is bonded in a 3-coordinate geometry to three S atoms. There are two shorter (2.21 Å) and one longer (2.22 Å) Fe–S bond lengths. In the ninth Fe site, Fe is bonded in a 3-coordinate geometry to three S atoms. There are one shorter (2.26 Å) and two longer (2.27 Å) Fe–S bond lengths. In the tenth Fe site, Fe is bonded in a 3-coordinate geometry to three S atoms. All Fe–S bond lengths are 2.25 Å. In the eleventh Fe site, Fe is bonded in a 3-coordinate geometry to three S atoms. There are two shorter (2.21 Å) and one longer (2.26 Å) Fe–S bond lengths. In the twelfth Fe site, Fe is bonded in a 3-coordinate geometry to three S atoms. There are two shorter (2.28 Å) and one longer (2.31 Å) Fe–S bond lengths. In the thirteenth Fe site, Fe is bonded in a rectangular see-saw-like geometry to four S atoms. There are two shorter (2.21 Å) and two longer (2.35 Å) Fe–S bond lengths. In the fourteenth Fe site, Fe is bonded in a distorted trigonal non-coplanar geometry to three S atoms. There are two shorter (2.18 Å) and one longer (2.20 Å) Fe–S bond lengths. There are seven inequivalent S sites. In the first S site, S is bonded to six Fe atoms to form distorted edge-sharing SFe6 pentagonal pyramids. In the second S site, S is bonded in a 6-coordinate geometry to six Fe atoms. In the third S site, S is bonded to six Fe atoms to form distorted edge-sharing SFe6 pentagonal pyramids. In the fourth S site, S is bonded to six Fe atoms to form distorted edge-sharing SFe6 pentagonal pyramids. In the fifth S site, S is bonded to six Fe atoms to form distorted edge-sharing SFe6 pentagonal pyramids. In the sixth S site, S is bonded to six Fe atoms to form distorted edge-sharing SFe6 pentagonal pyramids. In the seventh S site, S is bonded in a 7-coordinate geometry to seven Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2022

The crystal structure of Fe2S at 90 GPa based on single-crystal X-ray diffraction techniques

The Fe-S system was explored in a laser-heated diamond-anvil cell at 89(2) GPa and 2380(120) K to better understand the phase stability of Fe 2 S. Upon temperature quenching, crystallites of Fe 2 S were identified, and their structure was investigated using single-crystal X-ray diffraction techniques. At these conditions, Fe 2 S adopts the C23 structure (anti-PbCl 2 , Co 2 P) with space group Pnma (Z = 4). This structure consists of columns of corner-sharing, FeS 4 tetrahedra, and columns of edge-sharing FeS 5 square pyramids linked along edges in the b direction. Sulfur is in ninefold coordination with Fe. This work marks the first high-pressure structural solution and refinement of Fe 2 S synthesized in a multigrain Fe+FeS sample at 90 GPa and 2400 K and establishes the stability of C23 Fe 2 S at these conditions. A previous powder diffraction study reports an orthorhombic Fe 2 S phase with a C37, Co 2 Si-like unit cell above 190 GPa. A C23–C37 structural transition is inferred to explain the previously observed unit-cell parameters at higher pressures and temperatures. These results highlight the utility of applying single-crystal X-ray diffraction techniques to high P-T multigrain samples to explore the structural properties of iron-rich phases in Earth and planetary cores.

36 MATERIALS SCIENCE↗