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

Zurkowski, Claire C.; Lavina, Barbara; Chariton, Stella; Tkachev, Sergey; Prakapenka, Vitali B.; Campbell, Andrew J.

doi:10.2138/am-2022-7973

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

Journal Article · Fri Apr 01 00:00:00 UTC 2022 · American Mineralogist

DOI:https://doi.org/10.2138/am-2022-7973· OSTI ID:1874487

^[1]; Lavina, Barbara ^[2]; Chariton, Stella ^[3]; Tkachev, Sergey ^[3]; Prakapenka, Vitali B. ^[3]; Campbell, Andrew J. ^[1]

Univ. of Chicago, IL (United States)
Argonne National Lab. (ANL), Argonne, IL (United States); Univ. of Chicago, Argonne, IL (United States)
Univ. of Chicago, Argonne, IL (United States)

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 Fe₂S. Upon temperature quenching, crystallites of Fe₂S were identified, and their structure was investigated using single-crystal X-ray diffraction techniques. At these conditions, Fe₂S adopts the C23 structure (anti-PbCl₂, Co₂P) with space group Pnma (Z = 4). This structure consists of columns of corner-sharing, FeS₄ tetrahedra, and columns of edge-sharing FeS₅ 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 Fe₂S synthesized in a multigrain Fe+FeS sample at 90 GPa and 2400 K and establishes the stability of C23 Fe₂S at these conditions. A previous powder diffraction study reports an orthorhombic Fe₂S phase with a C37, Co₂Si-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.

View Accepted Manuscript (DOE)

Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States); University of Chicago, IL (United States)

Sponsoring Organization:: National Science Foundation (NSF); USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division; USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities Division

Grant/Contract Number:: AC02-06CH11357; FG02-94ER14466

OSTI ID:: 1874487

Journal Information:: American Mineralogist, Journal Name: American Mineralogist Journal Issue: 4 Vol. 107; ISSN 0003-004X

Publisher:: Mineralogical Society of AmericaCopyright Statement

Country of Publication:: United States

Language:: English

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Figures / Tables (3)

Table 1(p. 18)

Figure 1(p. 19)

Figure 2(p. 20)

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36 MATERIALS SCIENCE
Earth’s core
alloys
anvil cells
core
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diamond anvil cell
experimental studies
high pressure
high temperature
iron
iron alloys
iron sulfides
metals
pressure
single crystal
single-crystal method
sulfides
x-ray diffraction data

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

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