Crystal and Electronic Structures, Photoluminescence Properties of Eu2+-Doped Novel Oxynitride Ba4Si6O16-3x/2Nx
Abstract
:1. Introduction
2. Computational Details
3. Experimental Section
3.1. Synthetic approaches
3.2. Characterization
4. Results and Discussion
4.1. Electronic structures of the Ba4Si6O16 host
4.2.Formation and crystal structure of Ba4-yEuySi6O16-3x/2Nx
Formula | Ba3.88Eu0.12Si6O16 | |||||||||
Formula weight | 975.57 | |||||||||
Crystal system | Monoclinic | |||||||||
Space group | P21/c (14) | |||||||||
Z | 2 | |||||||||
Lattice parameters | ||||||||||
a (Å) | 12.4651(4) | |||||||||
b (Å) | 4.6826(1) | |||||||||
c (Å) | 13.9242(4) | |||||||||
β (°) | 93.60(1) | |||||||||
Unit cell volume (Å3) | 811.13(4) | |||||||||
Density (g•cm-3) | ||||||||||
ρcalc. | 3.994 | |||||||||
Rwp | 9.6% | |||||||||
Rp | 7.3% | |||||||||
χ2 | 2.78 | |||||||||
Atom | Wyck. | x/a | y/b | z/c | S.O.F. | U (100Å2) | ||||
Ba/Eu1 | 4e | 0.5806(23) | 0.7673(11) | 0.1123(17) | 0.97/0.03 | 1.67 | ||||
Ba/Eu2 | 4e | 0.8548(23) | 0.2523(12) | 0.0329(18) | 0.97/0.03 | 1.53 | ||||
Si1 | 4e | 0.6475 | 0.8026 | 0.3892 | 1.00 | 2.23 | ||||
Si2 | 4e | 0.7240 | 0.3230 | 0.2761 | 1.00 | 1.96 | ||||
Si3 | 4e | 0.9717(9) | 0.3201(33) | 0.3054(8) | 1.00 | 1.42 | ||||
O1 | 4e | 0.5282(15) | 0.7620(11) | 0.4091(14) | 1.00 | 1.62 | ||||
O2 | 4e | 0.7410(14) | 0.7810(8) | 0.4759(13) | 1.00 | 0.88 | ||||
O3 | 4e | 0.6445 | 0.1494 | 0.3486 | 1.00 | 2.62 | ||||
O4 | 4e | 0.6805(19) | 0.639(5) | 0.2970(16) | 1.00 | 1.04 | ||||
O5 | 4e | 0.7151 | 0.2375 | 0.1692 | 1.00 | 1.29 | ||||
O6 | 4e | 0.8409(16) | 0.2220(8) | 0.3255(13) | 1.00 | 1.64 | ||||
O7 | 4e | 0.0373(14) | 0.2430(10) | 0.4072(12) | 1.00 | 2.55 | ||||
O8 | 4e | -0.0053(17) | 0.6510(6) | 0.2826(19) | 1.00 | 1.76 | ||||
(Ba/Eu)1-O | (Ba/Eu)2-O | |||||||||
Ba/Eu1-O1 | 2.730(5) | Ba/Eu2-O2 | 2.96(4) | |||||||
Ba/Eu1-O1 | 2.690(4) | Ba/Eu2-O2 | 2.697(32) | |||||||
Ba/Eu1-O1 | 2.866(19) | Ba/Eu2-O5 | 2.655(3) | |||||||
Ba/Eu1-O2 | 2.851(17) | Ba/Eu2-O6 | 2.885(18) | |||||||
Ba/Eu1-O3 | 2.943(3) | Ba/Eu2-O7 | 2.840(4) | |||||||
Ba/Eu1-O4 | 2.852(19) | Ba/Eu2-O7 | 2.770(4) | |||||||
Ba/Eu1-O5 | 3.070(4) | Ba/Eu2-O7 | 2.957(17) | |||||||
Ba/Eu1-O5 | 2.850(5) | Ba/Eu2-O8 | 3.120(21) | |||||||
mean | 2.857 ± 0.117 | mean | 2.860 ± 0.154 | |||||||
polyhedron volume | 97.21 | polyhedron volume | 96.88 |
Formula | Ba3.88Eu0.12Si6O15.85N0.1 | |||||||||
Formula weight | 974.57 | |||||||||
Crystal system | Monoclinic | |||||||||
Space group | P21/c (14) | |||||||||
Z | 4 | |||||||||
Lattice parameters | ||||||||||
a (Å) | 12.4663(5) | |||||||||
b (Å) | 4.6829(1) | |||||||||
c (Å) | 13.9236(6) | |||||||||
β (°) | 93.61(1) | |||||||||
Unit cell volume (Å3) | 811.22(6) | |||||||||
Density (g•cm-3) | ||||||||||
ρcalc. | 3.990 | |||||||||
Rwp | 9.8% | |||||||||
Rp | 7.3% | |||||||||
χ2 | 2.48 | |||||||||
Atom | Wyck. | x/a | y/b | z/c | S.O.F. | U (100Å2) | ||||
Ba/Eu1 | 4e | 0.5802(2) | 0.7629(13) | 0.1124(2) | 0.97/0.03 | 1.61 | ||||
Ba/Eu2 | 4e | 0.8556(2) | 0.2515(13) | 0.0319(2) | 0.97/0.03 | 1.41 | ||||
Si1 | 4e | 0.6494 | 0.7871 | 0.3915 | 1.00 | 2.05 | ||||
Si2 | 4e | 0.7241 | 0.3220 | 0.2759 | 1.00 | 1.81 | ||||
Si3 | 4e | 0.9715 | 0.3202 | 0.3052 | 1.00 | 1.33 | ||||
O/N1 | 4e | 0.5254(15) | 0.7120(8) | 0.4080(14) | 0.9906/0.0063 | 1.68 | ||||
O/N2 | 4e | 0.7366 | 0.7665 | 0.4732 | 0.9906/0.0063 | 1.80 | ||||
O/N3 | 4e | 0.6495(17) | 0.1220(5) | 0.3446(14) | 0.9906/0.0063 | 2.12 | ||||
O/N4 | 4e | 0.6777(20) | 0.6460(5) | 0.2947(15) | 0.9906/0.0063 | 1.53 | ||||
O/N5 | 4e | 0.7153 | 0.2379 | 0.1700 | 0.9906/0.0063 | 1.23 | ||||
O/N6 | 4e | 0.8416(16) | 0.2490(11) | 0.3273(11) | 0.9906/0.0063 | 1.27 | ||||
O/N7 | 4e | 0.0314(14) | 0.2390(11) | 0.4060(11) | 0.9906/0.0063 | 2.48 | ||||
O/N8 | 4e | -0.0054 | 0.6488 | 0.2827 | 0.9906/0.0063 | 1.56 | ||||
(Ba/Eu)1-O/N | (Ba/Eu)2-O/N | |||||||||
Ba/Eu1-O/N1 | 2.900(4) | Ba/Eu2-O/N2 | 2.933(5) | |||||||
Ba/Eu1-O/N1 | 2.490(34) | Ba/Eu2-O/N2 | 2.795(5) | |||||||
Ba/Eu1-O/N1 | 2.887(20) | Ba/Eu2-O/N5 | 2.680(3) | |||||||
Ba/Eu1-O/N2 | 2.837(3) | Ba/Eu2-O/N6 | 2.844(16) | |||||||
Ba/Eu1-O/N3 | 3.035(21) | Ba/Eu2-O/N7 | 2.890(4) | |||||||
Ba/Eu1-O/N4 | 2.798(19) | Ba/Eu2-O/N7 | 2.790(4) | |||||||
Ba/Eu1-O/N5 | 3.058(5) | Ba/Eu2-O/N7 | 2.892(16) | |||||||
Ba/Eu1-O/N5 | 2.873(5) | Ba/Eu2-O/N8 | 3.126(2) | |||||||
mean | 2.860 ± 0.175 | mean | 2.868 ± 0.130 | |||||||
polyhedron volume | 97.22 | polyhedron volume | 98.03 |
4.3. Photoluminescence properties
5. Conclusions
Acknowledgements
References
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Li, Y.; Fang, Y.; Hirosaki, N.; Xie, R.-J.; Liu, L.; Takeda, T.; Li, X. Crystal and Electronic Structures, Photoluminescence Properties of Eu2+-Doped Novel Oxynitride Ba4Si6O16-3x/2Nx. Materials 2010, 3, 1692-1708. https://doi.org/10.3390/ma3031692
Li Y, Fang Y, Hirosaki N, Xie R-J, Liu L, Takeda T, Li X. Crystal and Electronic Structures, Photoluminescence Properties of Eu2+-Doped Novel Oxynitride Ba4Si6O16-3x/2Nx. Materials. 2010; 3(3):1692-1708. https://doi.org/10.3390/ma3031692
Chicago/Turabian StyleLi, Yuanqiang, Yuan Fang, Naoto Hirosaki, Rong-Jun Xie, Lihong Liu, Takashi Takeda, and Xiaoyun Li. 2010. "Crystal and Electronic Structures, Photoluminescence Properties of Eu2+-Doped Novel Oxynitride Ba4Si6O16-3x/2Nx" Materials 3, no. 3: 1692-1708. https://doi.org/10.3390/ma3031692