High-Pressure Phase Diagrams of Na2CO3 and K2CO3
Abstract
:1. Introduction
2. Methods
2.1. Experimental Techniques
2.1.1. MA Experiments
2.1.2. DAC-APS
2.1.3. DAC-SSTRC
2.2. Details of Ab Initio Calculations
2.3. Indexing
3. Results And Discussion
3.1. NaCO
3.2. KCO
3.2.1. MA and DAC-APS Results
3.2.2. Indexing of Experimental Diffraction Patterns
3.2.3. The Effect of Water
4. Theoretical P-T Diagrams and Stability of The Phases
5. Discussion
Supplementary Materials
Author Contributions
Funding
Acknowledgments
Conflicts of Interest
References
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Pr.,Temp. (GPa, C) | Space Group | Lattice Parameters Å, deg. | Atomic Coordinates | |||||
---|---|---|---|---|---|---|---|---|
Species | x | y | z | |||||
-NaCO | ||||||||
1 atm, 25 | /m | Na1 | 0.00 | 0.00 | 0.00 | |||
90 | Na2 | 0.00 | 0.00 | 0.50 | ||||
Na3 | 0.17 | 0.16 | 0.74 | |||||
C1 | 0.16 | 0.17 | 0.25 | |||||
O1 | 0.10 | 0.10 | 0.28 | |||||
O2 | 0.29 | 0.10 | 0.18 | |||||
NaCO-/mcm | ||||||||
13.7, 25 | /mcm | Na1 | 0.33 | 0.67 | 0.00 | |||
90 | C1 | 0.00 | 0.00 | 0.25 | ||||
O1 | 0.73 | 0.00 | 0.25 | |||||
NaCO-/m | ||||||||
27.9, 800 | /m | Na1 | 0.63 | 0.25 | 0.37 | |||
90 | Na2 | 0.52 | 0.25 | 0.03 | ||||
C1 | 0.01 | 0.25 | 0.73 | |||||
O1 | 0.07 | 0.52 | 0.19 | |||||
O2 | 0.20 | 0.25 | 0.59 |
Pressure (GPa) | Temperature (C) | Unit Cell Parameters (Å, deg.) | Volume (Å) | |||
---|---|---|---|---|---|---|
-NaCO | ||||||
0.0 | 25 | 8.89(5) | 5.27(2) | 6.05(3) | 101.33(7) | 277.7(31) |
3.3 | 25 | 8.73(5) | 5.16(2) | 5.95(3) | 101.54(7) | 262.7(31) |
4.7 | 25 | 8.69(5) | 5.12(2) | 5.89(3) | 101.65(7) | 256.8(31) |
8.6 | 25 | 8.55(5) | 5.07(2) | 5.91(3) | 101.44(7) | 250.9(31) |
9.6 | 25 | 8.53(5) | 5.06(2) | 5.86(3) | 101.67(7) | 248.0(31) |
7.4 | 800 | 8.70(5) | 5.13(2) | 5.91(3) | 101.16(7) | 259.0(31) |
8.8 | 800 | 8.65(5) | 5.13(2) | 5.90(3) | 101.41(7) | 256.5(31) |
12.0 | 800 | 8.55(5) | 5.06(2) | 5.93(3) | 101.04(7) | 251.5(31) |
13.0 | 800 | 8.53(5) | 5.06(2) | 5.90(3) | 101.53(7) | 249.5(31) |
/mcm-NaCO | ||||||
13.7 | 25 | 4.783(2) | 4.783(2) | 5.621(1) | 111.11(7) | |
14.2 | 25 | 4.775(2) | 4.775(2) | 5.597(1) | 110.22(7) | |
17.5 | 25 | 4.742(2) | 4.742(2) | 5.562(1) | 108.11(7) | |
18.5 | 25 | 4.726(2) | 4.726(2) | 5.544(1) | 106.81(7) | |
21.5 | 25 | 4.691(2) | 4.691(2) | 5.503(1) | 104.90(7) | |
24.0 | 25 | 4.670(2) | 4.670(2) | 5.451(1) | 102.81(7) | |
26.8 | 25 | 4.668(2) | 4.668(2) | 5.436(1) | 102.02(7) | |
15.4 | 800 | 4.784(2) | 4.748(2) | 5.658(1) | 111.71(7) | |
20.4 | 800 | 4.731(2) | 4.731(2) | 5.583(1) | 108.07(7) |
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Gavryushkin, P.N.; Bekhtenova, A.; Lobanov, S.S.; Shatskiy, A.; Likhacheva, A.Y.; Sagatova, D.; Sagatov, N.; Rashchenko, S.V.; Litasov, K.D.; Sharygin, I.S.; et al. High-Pressure Phase Diagrams of Na2CO3 and K2CO3. Minerals 2019, 9, 599. https://doi.org/10.3390/min9100599
Gavryushkin PN, Bekhtenova A, Lobanov SS, Shatskiy A, Likhacheva AY, Sagatova D, Sagatov N, Rashchenko SV, Litasov KD, Sharygin IS, et al. High-Pressure Phase Diagrams of Na2CO3 and K2CO3. Minerals. 2019; 9(10):599. https://doi.org/10.3390/min9100599
Chicago/Turabian StyleGavryushkin, Pavel N., Altyna Bekhtenova, Sergey S. Lobanov, Anton Shatskiy, Anna Yu. Likhacheva, Dinara Sagatova, Nursultan Sagatov, Sergey V. Rashchenko, Konstantin D. Litasov, Igor S. Sharygin, and et al. 2019. "High-Pressure Phase Diagrams of Na2CO3 and K2CO3" Minerals 9, no. 10: 599. https://doi.org/10.3390/min9100599