TY - JOUR
T1 - Synthesis of Ba1−xSrxYSi2O5N and discussion based on structure analysis and DFT calculation
AU - Yasunaga, Takuya
AU - Kobayashi, Makoto
AU - Hongo, Kenta
AU - Fujii, Kotaro
AU - Yamamoto, Shunsuke
AU - Maezono, Ryo
AU - Yashima, Masatomo
AU - Mitsuishi, Masaya
AU - Kato, Hideki
AU - Kakihana, Masato
N1 - Funding Information:
This work was supported in part by JSPS KAKENHI “Mixed anion” Grant Numbers JP16H06438 , JP16H06439 , JP16H06440 , and 17H05478 , and the Research Program of “Dynamic Alliance for Open Innovation Bridging Human, Environment and Materials”. K. H. is grateful for financial support from a KAKENHI grant ( JP17K17762 ) from MEXT , PRESTO ( JPMJPR16NA ) and the Materials research by the Information Integration Initiative (MI2I) project of the Support and Technology Agency ( JST ). R. M. is grateful for financial support from MEXT -KAKENHI ( 16KK0097 ), from Toyota Motor Corporation , from I-O DATA Foundation , and from the Air Force Office of Scientific Research (AFOSR-AOARD/ FA2386-17-1-4049 ). R. M. and K. H. are also grateful for financial support from MEXT -FLAGSHIP2020 ( hp170269 , hp170220 ).
Funding Information:
This work was supported in part by JSPS KAKENHI “Mixed anion” Grant Numbers JP16H06438, JP16H06439, JP16H06440, and 17H05478, and the Research Program of “Dynamic Alliance for Open Innovation Bridging Human, Environment and Materials”. K. H. is grateful for financial support from a KAKENHI grant (JP17K17762) from MEXT, PRESTO (JPMJPR16NA) and the Materials research by the Information Integration Initiative (MI2I) project of the Support and Technology Agency (JST). R. M. is grateful for financial support from MEXT-KAKENHI (16KK0097), from Toyota Motor Corporation, from I-O DATA Foundation, and from the Air Force Office of Scientific Research (AFOSR-AOARD/FA2386-17-1-4049). R. M. and K. H. are also grateful for financial support from MEXT-FLAGSHIP2020 (hp170269, hp170220).
Publisher Copyright:
© 2019 Elsevier Inc.
PY - 2019/8
Y1 - 2019/8
N2 - Cation substitution for inorganic solid materials is a practical approach to control their functions. Here, synthesis, structure analysis, density functional theory (DFT) calculation of novel oxynitrides Ba1−xSrxYSi2O5N, and investigation of their photoluminescence properties with Eu2+- or Ce3+-activator were conducted. Single crystal and powder X-ray analyses revealed that Ba1−xSrxYSi2O5N were formed at x ≤ 0.75 and they were isotypic while the synthesis of SrYSi2O5N (x = 1) was not achieved by any synthesis conditions examined. Based on phonon calculation, it was concluded that the synthesis of SrYSi2O5N with the isostructure to BaYSi2O5N was impossible due to the thermodynamical unstability. Substitution of Ba with Sr decreased the average bond length of AE-(O,N) (AE = Ba and Sr) and increased distortion of AE sites. On the other hand, coordination environments of Y sites were rarely affected by the substitution. As a result, redshift and broadening of emission spectra for Eu-doped samples were observed, whereas there was almost no spectral change in Ce-doped samples.
AB - Cation substitution for inorganic solid materials is a practical approach to control their functions. Here, synthesis, structure analysis, density functional theory (DFT) calculation of novel oxynitrides Ba1−xSrxYSi2O5N, and investigation of their photoluminescence properties with Eu2+- or Ce3+-activator were conducted. Single crystal and powder X-ray analyses revealed that Ba1−xSrxYSi2O5N were formed at x ≤ 0.75 and they were isotypic while the synthesis of SrYSi2O5N (x = 1) was not achieved by any synthesis conditions examined. Based on phonon calculation, it was concluded that the synthesis of SrYSi2O5N with the isostructure to BaYSi2O5N was impossible due to the thermodynamical unstability. Substitution of Ba with Sr decreased the average bond length of AE-(O,N) (AE = Ba and Sr) and increased distortion of AE sites. On the other hand, coordination environments of Y sites were rarely affected by the substitution. As a result, redshift and broadening of emission spectra for Eu-doped samples were observed, whereas there was almost no spectral change in Ce-doped samples.
KW - Computational chemistry
KW - Novel compound
KW - Oxynitride
KW - Phosphor
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U2 - 10.1016/j.jssc.2019.05.012
DO - 10.1016/j.jssc.2019.05.012
M3 - Article
AN - SCOPUS:85065702051
VL - 276
SP - 266
EP - 271
JO - Journal of Solid State Chemistry
JF - Journal of Solid State Chemistry
SN - 0022-4596
ER -