Publication Date

11-19-2018

Department

Ames Laboratory; Chemistry

Campus Units

Ames Laboratory, Chemistry

OSTI ID+

1483410

Report Number

IS-J 9791

DOI

10.1002/zaac.201800430

Journal Title

Zeitschrift für anorganische und allgemeine Chemie

Volume Number

645

Issue Number

3

First Page

242

Last Page

247

Abstract

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.

DOE Contract Number(s)

AC02-07CH11358; 1531193

Language

en

Department of Energy Subject Categories

36 MATERIALS SCIENCE

Publisher

Iowa State University Digital Repository, Ames IA (United States)

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