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

Journal Article · · Zeitschrift fuer Anorganische und Allgemeine Chemie
 [1];  [2];  [2];  [1]
  1. Ames Lab. and Iowa State Univ., Ames, IA (United States)
  2. Univ. of California, Davis, CA (United States)
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Three new compounds in the AE ‐Si‐P ( AE = Sr, Eu, Ba) systems are reported. Sr 2 SiP 4 and Eu 2 SiP 4 , the first members of their respective ternary systems, are isostructural to previously reported Ba 2 SiP 4 and crystallize in the noncentrosymmetric I 4 2 d (no. 122) space group. Ba 4 Si 3 P 8 crystallizes in the new structure type, in P 2 1 / c (no. 14) space group, mP ‐120 Pearson symbol, Wyckoff sequence e 30 . In the crystal structures of Sr 2 SiP 4 and Eu 2 SiP 4 all SiP 4 tetrahedral building blocks are connected via formation of P–P bonds forming a three‐dimensional framework. In the crystal structure of Ba 4 Si 3 P 8 , 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 AE 2 SiP 4 ( AE = Sr, Eu, Ba) are direct bandgap semiconductors with bandgaps of ca. 1.4 eV and have potential for thermoelectric applications.

Research Organization:
Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Organization:
USDOE
Grant/Contract Number:
AC02-07CH11358; 1531193
OSTI ID:
1483410
Alternate ID(s):
OSTI ID: 1482747
Report Number(s):
IS-J-9791
Journal Information:
Zeitschrift fuer Anorganische und Allgemeine Chemie, Vol. 645, Issue 3; ISSN 0044-2313
Publisher:
WileyCopyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 15 works
Citation information provided by
Web of Science

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