Phosphorus Dimerization in Gallium Phosphide at High Pressure

Lavina, Barbara; Kim, Eunja; Cynn, Hyunchae; Weck, Philippe F.; Seaborg, Kelly; Siska, Emily; Meng, Yue; Evans, William

doi:10.1021/acs.inorgchem.7b02478

Phosphorus Dimerization in Gallium Phosphide at High Pressure

Journal Article · Thu Feb 08 23:00:00 EST 2018 · Inorganic Chemistry

DOI:https://doi.org/10.1021/acs.inorgchem.7b02478· OSTI ID:1469659

^[1]; Kim, Eunja ^[1]; Cynn, Hyunchae ^[2]; ^[3]; Seaborg, Kelly ^[1]; Siska, Emily ^[1]; Meng, Yue ^[4]; Evans, William ^[2]

Univ. of Nevada, Las Vegas, NV (United States)
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Carnegie Inst. of Washington, Argonne, IL (United States). Geophysical Lab., High Pressure Collaborative Access Team (HPCAT)

Using combined experimental and computational approaches, we show that at 43 GPa and 1300 K gallium phosphide adopts the super-Cmcm structure, here indicated with its Pearson notation oS24. First-principles enthalpy calculations demonstrate that this structure is more thermodynamically stable above ~20 GPa than previously proposed polymorphs. In contrast to other polymorphs, the oS24 phase shows a strong bonding differentiation and distorted fivefold coordination geometries of both P atoms. The shortest bond of the phase is a single covalent P-P bond measuring 2.171(11) Å at synthesis pressure. Phosphorus dimerization in GaP sheds light on the nature of the super-Cmcm phase and provides critical new insights into the high-pressure polymorphism of octet semiconductors. Bond directionality and anisotropy explain the relatively low symmetry of this high-pressure phase.

View Accepted Manuscript (DOE)

Research Organization:: Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC04-94AL85000

OSTI ID:: 1469659

Alternate ID(s):: OSTI ID: 1424761
OSTI ID: 1581485

Report Number(s):: SAND2017--7495J; 655398

Journal Information:: Inorganic Chemistry, Journal Name: Inorganic Chemistry Journal Issue: 5 Vol. 57; ISSN 0020-1669

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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