Crystal structures and superconductivity of carbonaceous sulfur hydrides at pressures up to 300 GPa

Ying Sun; Xue Li; Toshiaki Iitaka; Hanyu Liu; Yu Xie

doi:10.1103/PhysRevB.105.134501

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Crystal structures and superconductivity of carbonaceous sulfur hydrides at pressures up to 300 GPa

Ying Sun, Xue Li, Toshiaki Iitaka, Hanyu Liu, Yu Xie

DOI 10.1103/PhysRevB.105.134501 · Physical Review B

T1

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Abstract

To explore the crystal structure of the recently claimed room-temperature superconducting carbonaceous sulfur hydrides, we searched for ≈250000 structures over ≈800 stoichiometries at 300 GPa via advanced crystal structure searching and cluster expansion method. Only several metastable high-temperature superconductors were identified, whose structures can be classified into hydrogen-rich molecular crystals and low-level carbon-doped H3S-like structures by constructing the ternary phase diagram and simulating the electron-phonon interactions. The C–S–H molecular crystals are composed of CH4, SH6, and H2 molecules, where the superconductivity (with the highest superconducting critical temperature Tc is 156 K found in CSH48 at 300 GPa) is mainly contributed to by H2 units, implying their Tc values are unlikely to be higher than that of metallic molecular hydrogen (Tc of 242 K at 450 GPa). The highest Tc of low-level carbon-doped C–S–H compounds (up to 64 atoms in the primitive cell) at 300 GPa was estimated as 189 K for H3S0.917C0.083. Our results provide a comprehensive map between the crystal structure and superconductivity of carbonaceous sulfur hydride materials at high pressures.

Source-reported materials — not catalogue approval

Formula	Reported Tc (K)	Pressure (GPa)	Type
CSH48 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	156	300 GPa	unknown
H3S0.917C0.083 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	189	300 GPa	unknown
CSH46 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	93	300 GPa	unknown
CSH22 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	78	300 GPa	unknown
C3SH35 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	156	300 GPa	unknown
CSH24 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	138	300 GPa	unknown
CSH44 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	113	300 GPa	unknown
CSH7 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	194	100 GPa	unknown
H3S0.962C0.038 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	289	260 GPa	unknown
H3S0.917C0.083 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	170	270 GPa	unknown