Zintl Salts Ba2P7X (X = Cl, Br, and I): Synthesis, Crystal, and Electronic Structures
Abstract
:1. Introduction
2. Results and Discussion
2.1. Crystal Structure
Composition | Ba2P7Cl | Ba2P7Br | Ba2P7I |
---|---|---|---|
CSD number | 426193 | 426194 | 426195 |
Space Group | P21/m (No. 11) | ||
Temperature [K] | 90(2) | ||
λ [Å] | Mo K α, 0.71073 | ||
a [Å] | 6.329(1) | 6.294(1) | 6.3538(3) |
b [Å] | 6.805(1) | 6.835(1) | 6.8990(4) |
c [Å] | 11.709(2) | 11.850(2) | 12.0392(6) |
β [deg] | 95.267(2) | 95.819(2) | 95.915(1) |
V [Å3] | 502.2(1) | 507.2(2) | 524.93(5) |
Z | 2 | ||
ρ [g cm−3] | 3.485 | 3.742 | 3.912 |
μ [mm−1] | 9.099 | 12.686 | 11.392 |
θ [deg.] | 3.23 < θ < 30.66 | 3.25 < θ < 30.57 | 3.22 < θ < 30.58 |
data/parameters | 1671/55 | 1671/55 | 1733/55 |
R1 (I > 2 σ(I)) | 0.028 | 0.012 | 0.019 |
wR2 (I > 2 σ(I)) | 0.047 | 0.025 | 0.037 |
Goodness-of-fit | 1.087 | 1.202 | 1.117 |
Δ ρmax and Δρmin, e/Å3 | 1.36 and −1.14 | 0.50 and −0.73 | 1.22 and −0.92 |
Atoms | Distances (Å) | Angle Type | Angle (θ) | ||||
---|---|---|---|---|---|---|---|
Ba2P7Cl | Ba2P7Br | Ba2P7I | Ba2P7Cl | Ba2P7Br | Ba2P7I | ||
P1–P3 | 2.156(2) | 2.1558(9) | 2.156(1) | ∠P1–P3–P2 | 97.51(8) | 97.65(3) | 97.77(6) |
P1–P5 | 2.229(2) | 2.2307(7) | 2.233(1) | ∠P2–P4–P5 | 99.53(7) | 99.53(3) | 99.47(4) |
P2–P3 | 2.188(2) | 2.1853(9) | 2.188(1) | ∠P1–P5–P4 | 105.44(7) | 105.23(3) | 104.88(5) |
P2–P4 | 2.170(1) | 2.1706(6) | 2.180(1) | ∠P1–P5–P5 | 58.26(4) | 58.38(1) | 58.41(2) |
P4–P5 | 2.143(2) | 2.1434(6) | 2.154(1) | ∠P5–P1–P5 | 63.49(7) | 63.24(3) | 63.19(5) |
P5–P5 | 2.345(2) | 2.339(1) | 2.340(2) | – | – | – | – |
2.2. Electronic Structure
2.3. UV-Vis Spectroscopy
Composition | Ba2P7Cl | Ba2P7Br | Ba2P7I |
---|---|---|---|
Direct Bandgap (eV) | 2.16(3) | 2.20(4) | 2.19(4) |
Indirect Bandgap (eV) | 1.83(2) | 1.92(2) | 1.89(2) |
Calculated Bandgap (eV) | 1.71 | 1.86 | 1.91 |
3. Experimental Section
4. Conclusions
Acknowledgments
Conflicts of Interest
References
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Dolyniuk, J.-A.; Kovnir, K. Zintl Salts Ba2P7X (X = Cl, Br, and I): Synthesis, Crystal, and Electronic Structures. Crystals 2013, 3, 431-442. https://doi.org/10.3390/cryst3030431
Dolyniuk J-A, Kovnir K. Zintl Salts Ba2P7X (X = Cl, Br, and I): Synthesis, Crystal, and Electronic Structures. Crystals. 2013; 3(3):431-442. https://doi.org/10.3390/cryst3030431
Chicago/Turabian StyleDolyniuk, Juli-Anna, and Kirill Kovnir. 2013. "Zintl Salts Ba2P7X (X = Cl, Br, and I): Synthesis, Crystal, and Electronic Structures" Crystals 3, no. 3: 431-442. https://doi.org/10.3390/cryst3030431