Title
Crystal and Electronic Structure and Optical Properties of AE2SiP4 (AE = Sr, Eu, Ba) and Ba4Si3P8
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)
