Crystal Structure and Properties of Layered Pnictides BaCuSi2Pn3 (Pn = P, As)

Yox, Philip; Lee, Shannon J.; Wang, Lin-lin; Jing, Dapeng; Kovnir, Kirill

doi:10.1021/acs.inorgchem.0c03636

Crystal Structure and Properties of Layered Pnictides BaCuSi2Pn3 (Pn = P, As)

Journal Article · Thu Apr 01 00:00:00 EDT 2021 · Inorganic Chemistry

DOI:https://doi.org/10.1021/acs.inorgchem.0c03636· OSTI ID:1777937

Yox, Philip ^[1]; ^[1]; ^[2]; ^[1]; ^[1]

Ames Lab., and Iowa State Univ., Ames, IA (United States)
Ames Laboratory, U.S. Department of Energy, Ames, Iowa 50011, United States

Two novel layered compounds BaCuSi₂Pn₃ (Pn = P, As) adopting new structure types are reported. As revealed by single-crystal X-ray diffraction, both compounds are composed of unique Cu–Si–Pn layers featuring CuPn₃ and Si₂Pn₆ structural motifs found in other archetypal pnictide materials. The stacking of the isostructural Cu–Si–Pn layers is different for phosphide and arsenide compounds. Synthesis from elements aided by in situ synchrotron powder X-ray diffraction resulted in the obtainment of bulk powders with a minimized amount of admixtures. Experimentally measured physical properties of BaCuSi₂As₃ unexpectedly showed metal-like behavior at temperatures above 15 K, despite the fact that density functional theory calculations predict a small band gap of 0.4 eV. BaCuSi₂As₃ exhibits ultralow thermal conductivity, which can be explained by the combination of a layered crystal structure with alternating covalent and ionic bonding, which feature rattling of Cu atoms similar to that in tetrahedrites.

View Accepted Manuscript (DOE)

Research Organization:: Ames Laboratory (AMES), Ames, IA (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC02-07CH11358

OSTI ID:: 1777937

Alternate ID(s):: OSTI ID: 1778980
OSTI ID: 1781740

Report Number(s):: IS-J--10,461

Journal Information:: Inorganic Chemistry, Journal Name: Inorganic Chemistry Journal Issue: 8 Vol. 60; ISSN 0020-1669

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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