Synthesis, Characterization, and Crystal Structure Determination of a New Lithium Zinc Iodate Polymorph LiZn(IO3)3
Abstract
:1. Introduction
2. Materials and Methods
2.1. Sample Preparation
2.2. Sample Characterization
2.3. Density-Functional Theory Calculations
3. Results and Discussion
3.1. Morphology and Composition
3.2. Crystal Structure
3.3. FTIR Spectroscopy
4. Conclusions
Author Contributions
Funding
Conflicts of Interest
References
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Atom | Wyckoff Position | x | y | z | Occupation |
---|---|---|---|---|---|
Li | 2a | 0.13073 | 0.93865 | 0.02872 | 1 |
Zn | 2a | 0.62218 | 0.91685 | 0.00530 | 1 |
I1 | 2a | 0.03618 | 0.97718 | 0.33248 | 0.75 |
I2 | 2a | 0.53645 | 0.95209 | 0.33300 | 0.75 |
I3 | 2a | 0.30300 | 0.97387 | 0.33483 | 0.75 |
I4 | 2a | 0.79086 | 0.98644 | 0.32689 | 0.75 |
O1 | 2a | 0.45968 | 0.17690 | 0.33564 | 0.75 |
O2 | 2a | 0.95849 | 0.20846 | 0.28041 | 0.75 |
O3 | 2a | 0.10713 | 0.16625 | 0.67254 | 0.75 |
O4 | 2a | 0.60797 | 0.15273 | 0.65619 | 0.75 |
O5 | 2a | 0.05892 | 0.18401 | 0.08682 | 0.75 |
O6 | 2a | 0.54373 | 0.16225 | 0.03871 | 0.75 |
O7 | 2a | 0.38252 | 0.19763 | 0.66145 | 0.75 |
O8 | 2a | 0.86320 | 0.20816 | 0.63333 | 0.75 |
O9 | 2a | 0.22246 | 0.15968 | 0.31462 | 0.75 |
O10 | 2a | 0.70911 | 0.14574 | 0.29944 | 0.75 |
O11 | 2a | 0.30225 | 0.17019 | 0.03227 | 0.75 |
O12 | 2a | 0.78937 | 0.19692 | 0.01147 | 0.75 |
Bond | Distance | Bond | Distance | Bond | Distance |
---|---|---|---|---|---|
Zn–O | 2.1087(5) Å | I1–O | 1.9571(5) Å | I3–O | 1.9249(5) Å |
2.1391(5) Å | 1.9634(5) Å | 1.9596(5) Å | |||
2.1789(5) Å | 1.9758(5) Å | 2.0833(5) Å | |||
2.1828(5) Å | 2.4729(5) Å | 2.4011(5) Å | |||
2.1834(0) Å | 2.5285(5) Å | 2.5406(5) Å | |||
2.2154(0) Å | 2.6350(5) Å | 2.7273(5) Å | |||
Li–O | 2.0903(5) Å | I2–O | 1.9450(5) Å | I4–O | 1.9037(5) Å |
2.1310(5) Å | 2.0061(5) Å | 1.9702(5) Å | |||
2.1351(5) Å | 2.0484(5) Å | 2.0161(5) Å | |||
2.1626(5) Å | 2.1952(5) Å | 2.5582(5) Å | |||
2.1648(5) Å | 2.2619(5) Å | 2.7049(5) Å | |||
2.2487(5) Å | 2.3999(5) Å | 2.7772(5) Å |
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Hebboul, Z.; Galez, C.; Benbertal, D.; Beauquis, S.; Mugnier, Y.; Benmakhlouf, A.; Bouchenafa, M.; Errandonea, D. Synthesis, Characterization, and Crystal Structure Determination of a New Lithium Zinc Iodate Polymorph LiZn(IO3)3. Crystals 2019, 9, 464. https://doi.org/10.3390/cryst9090464
Hebboul Z, Galez C, Benbertal D, Beauquis S, Mugnier Y, Benmakhlouf A, Bouchenafa M, Errandonea D. Synthesis, Characterization, and Crystal Structure Determination of a New Lithium Zinc Iodate Polymorph LiZn(IO3)3. Crystals. 2019; 9(9):464. https://doi.org/10.3390/cryst9090464
Chicago/Turabian StyleHebboul, Zoulikha, Christine Galez, Djamal Benbertal, Sandrine Beauquis, Yannick Mugnier, Abdelnour Benmakhlouf, Mohamed Bouchenafa, and Daniel Errandonea. 2019. "Synthesis, Characterization, and Crystal Structure Determination of a New Lithium Zinc Iodate Polymorph LiZn(IO3)3" Crystals 9, no. 9: 464. https://doi.org/10.3390/cryst9090464