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Title: Crystal and Electronic Structure and Optical Properties of AE 2SiP 4 ( AE = Sr, Eu, Ba) and Ba 4S 3P 8

Here, three new compounds in the AE–Si–P ( AE = Sr, Eu, Ba) systems are reported. Sr 2SiP 4 and Eu 2SiP 4, the first members of their respective ternary systems, are isostructural to previously reported Ba2SiP4 and crystallize in the noncentrosymmetric I42 d (no. 122) space group. Ba 4Si 3P 8 crystallizes in the new structure type, in P2 1/ c (no. 14) space group, mP–120 Pearson symbol, Wyckoff sequence e 30. In the crystal structures of Sr 2SiP 4 and Eu 2SiP 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 4Si 3P 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 2SiP 4 ( AE = Sr, Eu, Ba) are direct bandgap semiconductors with bandgaps of ca. 1.4 eV and have potential for thermoelectric applications.
Authors:
 [1] ;  [2] ;  [2] ;  [1]
  1. Ames Lab. and Iowa State Univ., Ames, IA (United States)
  2. Univ. of California, Davis, CA (United States)
Publication Date:
Report Number(s):
IS-J-9791
Journal ID: ISSN 0044-2313
Grant/Contract Number:
AC02-07CH11358; 1531193
Type:
Accepted Manuscript
Journal Name:
Zeitschrift fuer Anorganische und Allgemeine Chemie
Additional Journal Information:
Journal Name: Zeitschrift fuer Anorganische und Allgemeine Chemie; Journal ID: ISSN 0044-2313
Publisher:
Wiley
Research Org:
Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; Ternary system; Semiconductors; Barium; Silicon
OSTI Identifier:
1483410
Alternate Identifier(s):
OSTI ID: 1482747

Mark, Justin, Dolyniuk, Juli -Anna, Tran, Nhon, and Kovnir, Kirill. Crystal and Electronic Structure and Optical Properties of AE2SiP4 (AE = Sr, Eu, Ba) and Ba4S3P8. United States: N. p., Web. doi:10.1002/zaac.201800430.
Mark, Justin, Dolyniuk, Juli -Anna, Tran, Nhon, & Kovnir, Kirill. Crystal and Electronic Structure and Optical Properties of AE2SiP4 (AE = Sr, Eu, Ba) and Ba4S3P8. United States. doi:10.1002/zaac.201800430.
Mark, Justin, Dolyniuk, Juli -Anna, Tran, Nhon, and Kovnir, Kirill. 2018. "Crystal and Electronic Structure and Optical Properties of AE2SiP4 (AE = Sr, Eu, Ba) and Ba4S3P8". United States. doi:10.1002/zaac.201800430.
@article{osti_1483410,
title = {Crystal and Electronic Structure and Optical Properties of AE2SiP4 (AE = Sr, Eu, Ba) and Ba4S3P8},
author = {Mark, Justin and Dolyniuk, Juli -Anna and Tran, Nhon and Kovnir, Kirill},
abstractNote = {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.},
doi = {10.1002/zaac.201800430},
journal = {Zeitschrift fuer Anorganische und Allgemeine Chemie},
number = ,
volume = ,
place = {United States},
year = {2018},
month = {11}
}

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