Crystal and Electronic Structure and Optical Properties of AE2SiP4 (AE = Sr, Eu, Ba) and Ba4S3P8

Mark, Justin; Dolyniuk, Juli -Anna; Tran, Nhon; Kovnir, Kirill

doi:10.1002/zaac.201800430

Crystal and Electronic Structure and Optical Properties of AE₂SiP₄ (AE = Sr, Eu, Ba) and Ba₄S₃P₈

Journal Article · Sun Nov 18 23:00:00 EST 2018 · Zeitschrift fuer Anorganische und Allgemeine Chemie

DOI:https://doi.org/10.1002/zaac.201800430· OSTI ID:1483410

Mark, Justin ^[1]; Dolyniuk, Juli -Anna ^[2]; Tran, Nhon ^[2]; Kovnir, Kirill ^[1]

Ames Lab. and Iowa State Univ., Ames, IA (United States)
Univ. of California, Davis, CA (United States)

Here, three new compounds in the AE–Si–P (AE = Sr, Eu, Ba) systems are reported. Sr₂SiP₄ and Eu₂SiP₄, the first members of their respective ternary systems, are isostructural to previously reported Ba2SiP4 and crystallize in the noncentrosymmetric I42d (no. 122) space group. Ba₄Si₃P₈ crystallizes in the new structure type, in P2₁/c (no. 14) space group, mP–120 Pearson symbol, Wyckoff sequence e³⁰. In the crystal structures of Sr₂SiP₄ and Eu₂SiP₄ all SiP₄ tetrahedral building blocks are connected via formation of P–P bonds forming a three–dimensional framework. In the crystal structure of Ba₄Si₃P₈, Si–P tetrahedral chains formed by corner–sharing, edge–sharing, and P–P bonds are surrounded by Ba cations. This results in a quasi–one–dimensional structure. Electronic structure calculations and UV/Vis measurements suggest that the AE₂SiP₄ (AE = Sr, Eu, Ba) are direct bandgap semiconductors with bandgaps of ca. 1.4 eV and have potential for thermoelectric applications.

View Accepted Manuscript (DOE)

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

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC02-07CH11358

OSTI ID:: 1483410

Alternate ID(s):: OSTI ID: 22775270
OSTI ID: 1482747

Report Number(s):: IS-J--9791

Journal Information:: Zeitschrift fuer Anorganische und Allgemeine Chemie, Journal Name: Zeitschrift fuer Anorganische und Allgemeine Chemie Journal Issue: 3 Vol. 645; ISSN 0044-2313

Publisher:: WileyCopyright Statement

Country of Publication:: United States

Language:: English

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