New Insights into the Crystal Chemistry of FeB-Type Compounds: The Case of CeGe
Abstract
:1. Introduction
2. Materials and Methods
3. Results and Discussion
3.1. Crystal Structure and Thermal Analysis
3.2. Stability and Electronic Structure
3.3. Crystal-Chemical Insights Based on Bonding Considerations
4. Conclusions
Supplementary Materials
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Acknowledgments
Conflicts of Interest
References
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Mg | Ca | Sr | Ba | Sc | Y | La | Ce | Pr | Nd | Sm | Eu | Gd | Tb | Dy | Ho | Er | Tm | Yb | Lu | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Si | C2 | C2 | C2 | C2 | C2 | C1 | C1 | C1 | C1 | C1 | C2 | C1 | C1 | C1 | C1 | C1 | C2 | C2 | C2 | |
P | C3 | C2 | C2 | C2 | ||||||||||||||||
Ge | C2 | C2 | C2 | C2 | C2 | C1 | C1 | C1 | C2 | C2 | C2 | C2 | C2 | C2 | C2 | C2 | C2 | C1 | ||
P | C3 | C2 |
Crystal Structure | k-Mesh |
---|---|
oP8–FeB | (6, 14, 10) |
oS8–CrB | (12, 4, 14) |
oS16–LaSi | (12, 4, 8) |
hP12–Na2O2 | (8, 8, 10) |
hP8–Li2O2-β | (10, 10, 6) |
Composition | CeGe |
Space group, Pearson symbol | Pnma (No. 62), oP8 |
Unit cell parameters | |
a [Å] | 8.3524(4) |
b [Å] | 4.0852(2) |
c [Å] | 6.0322(3) |
V [Å3] | 205.86(2) |
Formula units Z | 4 |
Diffractometer | Rigaku Xcalibur 3, CCD detector, graphite monochromator, Mo Kα radiation, λ = 0.71073 Å |
Reflections collected/independent within F > 4σ(F) | 3250/303 |
Measurement range | −10 ≤ h ≤ 11, −5 ≤ k ≤ 5, −8 ≤ l ≤ 8 |
Fourier difference ρmin/ρmax (electrons/Å3) | −6.56/5.58 |
Residuals and GOF | R = 0.0352, wR = 0.0321, GOF = 1.37 |
Atom | Site | a/x | b/y | c/z | Uani |
---|---|---|---|---|---|
Ce | 4c | 0.1806(1) | 0.25 | 0.6164(2) | 0.0077(3) |
Ge | 4c | 0.0372(2) | 0.25 | 0.1334(3) | 0.0104(6) |
Atom | U11 | U22 | U33 | U12 | U13 | U23 |
---|---|---|---|---|---|---|
Ce | 0.0073(5) | 0.0084(5) | 0.0073(5) | 0 | 0.0013(4) | 0 |
Ge | 0.010(1) | 0.009(1) | 0.012(1) | 0 | 0.0003(8) | 0 |
Atom | Distance/Å | Atom | Distance/Å |
---|---|---|---|
Ce-2 Ge | 3.1186(4) | Ge-2 Ge | 2.6739(4) |
Ce-2 Ge | 3.1232(4) | Ge-2 Ce | 3.1186(4) |
Ce-1 Ge | 3.1495(3) | Ge-2 Ce | 3.1232(4) |
Ce-1 Ge | 3.3358(4) | Ge-1 Ce | 3.1495(3) |
Ce-1 Ge | 3.3403(4) | Ge-1 Ce | 3.3358(4) |
Ce-4 Ce | 3.8222(5) | Ge-1 Ce | 3.3403(4) |
Ce-2 Ce | 3.9028(5) | ||
Ce-2 Ce | 4.0852(7) |
Experimental | Calculated | |||||
---|---|---|---|---|---|---|
Ge Fragments | (2b)Ge | (2b)Ge | (1b)Ge | |||
Pearson Symbol Prototype | oP8 FeB | oP8 FeB | oS8 CrB | oS16 LaSi | hP8 β-Li2O2 | hP12 Na2O2 |
a (Å) | 8.3529(5) | 8.4324 | 4.5573 | 4.5402 | 4.7252 | 8.0172 |
b (Å) | 4.0878(3) | 4.1185 | 11.275 | 13.757 | 4.7252 | 8.0172 |
c (Å) | 6.0346(3) | 6.0816 | 4.1198 | 6.7556 | 12.2202 | 6.3456 |
ΔE (eV/at) | - | 0.000 | 0.000 | 0.002 | −0.101 | −0.068 |
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Freccero, R.; Frick, E.; Wilthorn, C.; Hübner, J.-M. New Insights into the Crystal Chemistry of FeB-Type Compounds: The Case of CeGe. Materials 2022, 15, 9089. https://doi.org/10.3390/ma15249089
Freccero R, Frick E, Wilthorn C, Hübner J-M. New Insights into the Crystal Chemistry of FeB-Type Compounds: The Case of CeGe. Materials. 2022; 15(24):9089. https://doi.org/10.3390/ma15249089
Chicago/Turabian StyleFreccero, Riccardo, Emmelina Frick, Caroline Wilthorn, and Julia-Maria Hübner. 2022. "New Insights into the Crystal Chemistry of FeB-Type Compounds: The Case of CeGe" Materials 15, no. 24: 9089. https://doi.org/10.3390/ma15249089