Structures of Three Alkaline-Earth Metal Germanides Refined from Single-Crystal X-ray Diffraction Data
Abstract
:1. Introduction
2. Materials and Methods
3. Results and Discussion
3.1. Structure of CaGe
3.2. Structures of SrAl2Ge2, and SrxCa1−xAl2Ge2 (x ≈ 0.4)
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Acknowledgments
Conflicts of Interest
References
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Empirical Formula | CaGe | SrAl2Ge2 | Sr0.36(1)Ca0.64Al2Ge2 |
---|---|---|---|
Formula weight | 112.67 | 286.76 | 256.33 |
Temperature (K) | 200(2) | 200(2) | 200(2) |
Radiation, λ | Mo Kα, 0.71073 Å | Mo Kα, 0.71073 Å | Mo Kα, 0.71073 Å |
Space group, Z | Cmcm, 4 | Pm1, 1 | Pm1, 1 |
a (Å) | 4.5698(8) | 4.2157(13) | 4.1929(3) |
b (Å) | 10.832(2) | - | - |
c (Å) | 3.9979(8) | 7.443 (3) | 7.2810(12) |
V (Å3) | 197.90(6) | 114.55(7) | 110.85(2) |
ρcal (g/cm3) | 3.78 | 4.16 | 3.84 |
μ (cm−1) | 175.2 | 248.1 | 187.6 |
Goodness-of-fit on F2 | 1.084 | 1.135 | 1.282 |
Unique reflections | 157 | 136 | 151 |
Refined parameters | 10 | 9 | 11 |
R1 (I > 2σI) a | 0.0222 | 0.0304 | 0.0155 |
wR2 (I > 2σI) a | 0.0501 | 0.0675 | 0.0367 |
R1 (all data) a | 0.0233 | 0.0432 | 0.0159 |
wR2 (all data) a | 0.0507 | 0.0722 | 0.0369 |
Largest diff. peak andhole (e−/Å3) | 0.57 and −0.87 | 1.83 and −0.86 | 0.46 and −0.69 |
Atom | Site | x | y | z | Ueq (Å2) |
---|---|---|---|---|---|
CaGe | |||||
Ca | 4c | 0 | 0.0763(1) | 1/4 | 0.010(1) |
Ge | 4c | 0 | 0.3622(1) | 1/4 | 0.010(1) |
SrAl2Ge2 | |||||
Sr | 1a | 0 | 0 | 0 | 0.014(1) |
Al | 2d | 2/3 | 1/3 | 0.3738(5) | 0.013(1) |
Ge | 2d | 1/3 | 2/3 | 0.2724(2) | 0.014(1) |
Sr0.36(1)Ca0.64Al2Ge2 | |||||
Ca/Sr b | 1a | 0 | 0 | 0 | 0.010(1) |
Al | 2d | 1/3 | 2/3 | 0.3719(1) | 0.010(1) |
Ge | 2d | 2/3 | 1/3 | 0.2656(2) | 0.009(1) |
Atom Pair | Distance |
---|---|
Ge–Ge (×2) | 2.5934(9) |
Ge–Ca | 3.098(2) |
Ge–Ca (×4) | 3.1082(5) |
Ge–Ca (×2) | 3.255(1) |
Ca–Ca (×2) | 3.593(2) |
Atom Pair | Distance | Atom Pair | Distance |
---|---|---|---|
SrAl2Ge2 | Sr0.36(1)Ca0.64Al2Ge2 | ||
Ge–Al (×3) | 2.548(2) | Ge–Al (×3) | 2.5415(5) |
Ge–Al | 2.633(4) | Ge–Al | 2.639(1) |
Sr–Ge (×6) | 3.168(1) | Sr/Ca–Ge (×6) | 3.0984(4) |
Sr–Al (×6) | 3.697(3) | Sr/Ca–Al (×6) | 3.632(1) |
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Suen, N.-T.; Bobev, S. Structures of Three Alkaline-Earth Metal Germanides Refined from Single-Crystal X-ray Diffraction Data. Chemistry 2022, 4, 1429-1438. https://doi.org/10.3390/chemistry4040094
Suen N-T, Bobev S. Structures of Three Alkaline-Earth Metal Germanides Refined from Single-Crystal X-ray Diffraction Data. Chemistry. 2022; 4(4):1429-1438. https://doi.org/10.3390/chemistry4040094
Chicago/Turabian StyleSuen, Nian-Tzu, and Svilen Bobev. 2022. "Structures of Three Alkaline-Earth Metal Germanides Refined from Single-Crystal X-ray Diffraction Data" Chemistry 4, no. 4: 1429-1438. https://doi.org/10.3390/chemistry4040094