journal article·2026-01

Effects of pressure on structural, electronic and optical properties of noncentrosymmetric monoclinic Na3Sr(PO4)(CO3) with discrete [PO4] and [CO3] units

Yurii Zhuravlev, Victor Atuchin

Applied Physics A· Volume 132· Issue 1
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OpenAlex topics: Solid-state spectroscopy and crystallography · Crystal Structures and Properties · Nonlinear Optical Materials Research

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References (48)

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1. R.M. Hazen, D.R. Hummer, G. Hystad, R.T. Downs, J.J. Golden, Carbon mineral ecology: predicting the undiscovered minerals of carbon. Am. Min. 101, 889–906 (2016). https://doi.org/10.2138/am-2016-554610.2138/am-2016-5546 ↗
2. F.C. Hawthorne, Structure and chemistry of phosphate minerals. Min. Mag. 62(2), 141–146 (1998). https://doi.org/10.1180/00264619854751210.1180/002646198547512 ↗
3. E.N. Kozlov, E.N. Fomina, V.N. Bocharov, M.Y. Sidorov, N.S. Vlasenko, V.V. Shilovskikh, A Raman spectroscopic study of the natural carbonophosphates Na3MCO3PO4 (M = Mn, Fe, and Mg). Eur. J. Mineral. 33, 283–297 (2021). https://doi.org/10.5194/ejm-33-283-202110.5194/ejm-33-283-2021 ↗
4. J.J. Fahey, G. Tunell, Bradleyite, a new mineral, sodium phosphate-magnesium carbonate. Am. Min. 26, 646–650 (1941)
5. A.P. Khomyakov, Bonshtedtite, Na3Fe(PO4)(CO3) – a new mineral. Int. Geol. Rev. 25, 368–372 (1983). https://doi.org/10.1080/0020681830946671310.1080/00206818309466713 ↗
6. A.P. Khomyakov, Sidorenkite, Na3Mn(PO4)(CO3), a new mineral. Int. Geol. Rev. 22, 811–814 (1980). https://doi.org/10.1080/0020681820946694110.1080/00206818209466941 ↗
7. E.V. Sokolova, A.P. Khomyakov, Crystal structure of a new mineral Na3SrPO4CO3from bredleyite group. Dokl. Akad. Nauk Sssr. 322, 531–535 (1992)
8. A.P. Khomyakov, L.I. Polezhaeva, E.V. Sokolova, Crawfordite. Na3Sr(PO4)(CO3): a new mineral from the bradleyite group. Zap. Vses. Mineral. O-va. 123(3), 41–49 (1994)
9. M. Anenburg, J.A. Mavrogenes, C. Frigo, F. Wall, Rare Earth element mobility in and around carbonatites controlled by sodium, potassium, and silica. Sci. Adv. 41, eabb6570 (2020). https://doi.org/10.1126/sciadv.abb657010.1126/sciadv.abb6570 ↗
10. W. Jing Gao, X. Huang, D. Wu, F.Z. Wu, D. Xia, S. Qin, Compressibility of carbonophosphate Bradleyite Na3Mg(CO3)(PO4) by X–ray diffraction and Raman spectroscopy. Phys. Chem. Min. 42, 191–201 (2015). https://doi.org/10.1007/s00269-014-0710-010.1007/s00269-014-0710-0 ↗
11. J. Gao, W.F. Huang, X. Wu, S. Qin, High pressure experimental studies on Na3Fe (PO4)(CO3) and Na3Mn(PO4)(CO3): extensive pressure behaviors of carbonophosphates family. J. Phys. Chem. Solids. 115, 248–253 (2018). https://doi.org/10.1016/j.jpcs.2017.12.04610.1016/j.jpcs.2017.12.046 ↗
12. V.N. Kosova, A.A. Shindrov, Na3FePO4CO3as a cathode for hybrid-ion batteries– study of Na/Li electrochemical exchange. Ionics 25, 5829–5838 (2019). https://doi.org/10.1007/s11581019-03128-910.1007/s11581019-03128-9 ↗
13. L.-M. Lin Xiong, Wu, L. Chen, A general principle for DUV NLO materials: π-conjugated confinement enlarges band gap. Angew Chem. Int. Ed. 60, 25063–25067 (2021). https://doi.org/10.1002/anie.20211074010.1002/anie.202110740 ↗
14. H. Chen, G. Hautier, A. Jain, C. Moore, B. Kang, R. Doe, L. Wu, Y. Zhu, Y. Tang, Gerbrand Ceder. Carbonophosphates: A new family of cathode materials for Li-ion batteries identified computationally. Chem. Mater. 24(11), 2009–2016 (2012). https://doi.org/10.1021/cm203243x10.1021/cm203243x ↗
15. Y. Alkabakibi, D.D. Barma, D.V. Rybkovskiy, A. Tudi, C. Xie., A.R. Oganov, Computational identification of fFour promising nonlinear optical materials for near and middle ultraviolet operation. J. Exper Theor. Phy Lett. 121(4), 256–261 (2025). https://doi.org/10.1134/S002136402460507410.1134/S0021364024605074 ↗
16. R. Dovesi, A. Erba, R. Orlando, C.M. Zicovich-Wilson, B. Civalleri, L. Maschio, M. Rérat, S. Casassa, J. Baima, S. Salustro, B Kirtman WIREs Comput. Mol. Sci. 8(4), e1360 (2018). https://doi.org/10.1002/wcms.136010.1002/wcms.1360 ↗
17. L. Valenzano, F.J. Torres, K. Doll, F. Pascale, C.M. Zicovich-Wilson, R. Dovesi, Ab initio study of the vibrational spectrum and related properties of crystalline compounds; the case of CaCO3 calcite. Z. Phys. Chem. 220(7), 893–912 (2006). https://doi.org/10.1524/zpch.2006.220.7.89310.1524/zpch.2006.220.7.893 ↗
18. C.M. Zicovich-Wilson, A. Bert, C. Roetti, R. Dovesi, V.R. Saunders, Characterization of the electronic structure of crystalline compounds through their localized Wannier functions. J. Chem. Phys. 116, 1120–1127 (2002). https://doi.org/10.1063/1.142540610.1063/1.1425406 ↗
19. D. Vilela Oliveira, M.F. Peintinger, J. Laun, T. Bredow, BSSE-correction scheme for consistent Gaussian basis sets of double- and triple-zeta Valence with polarization quality for solid-state calculations. J. Comput. Chem. 40(27), 2364–2376 (2019). https://doi.org/10.1002/jcc.2601310.1002/jcc.26013 ↗
20. J. Laun, D.V. Oliveira, T. Bredow, Consistent gaussian basis sets of double- and triple-zeta valence with polarization quality of the fifth period for solid-state calculations. J. Comput. Chem. 39(19), 1285–1290 (2018). https://doi.org/10.1002/jcc.2519510.1002/jcc.25195 ↗
21. J. Laun, T. Bredow, BSSE-corrected consistent Gaussian basis sets of triple-zeta valence with polarization quality of the sixth period for solid-state calculations. J. Comput. Chem. 42(15), 1064–1072 (2021). https://doi.org/10.1002/jcc.2652110.1002/jcc.26521 ↗
22. J.P. Perdew, K. Burke, M. Ernzerhof, Generalized gradient approximation made simple. Phys. Rev. Lett. 77, 3865–3868 (1996). https://doi.org/10.1103/PhysRevLett.77.386510.1103/PhysRevLett.77.3865 ↗
23. S. Grimme, S. Ehlich, L. Goerigh, Effect of the damping function in dispersion corrected density functional theory. Comput. Chem. 32(7), 1456–1465 (2011). https://doi.org/10.1002/jcc.2175910.1002/jcc.21759 ↗
24. J.P. Perdew, A. Ruzsinszky, G.I. Csonka, O.A. Vydrov, G.E. Scuseria, L.A. Constantin, X. Zhou, K. Burke, Restoring the density gradient expansion for exchange in solids and surfaces. Phys. Rev. Lett. 100, 136406 (2008). https://doi.org/10.1103/PhysRevLett.100.13640610.1103/PhysRevLett.100.136406 ↗
25. H.J. Monkhorst, J.D. Pack, Special points for Brillouin-zone integrations. Phys. Rev. B. 13, 5188 (1976). https://doi.org/10.1103/PhysRevB.13.518810.1103/PhysRevB.13.5188 ↗
26. C.M. Zicovich-Wilson, F. Pascale, C. Roetti, V.R. Saunders, R. Orlando, R. Dovesi, Calculation of the vibration frequencies of α-quartz: the effect of Hamiltonian and basis set. J. Comput. Chem. 25(15), 1873–1881 (2004). https://doi.org/10.1002/jcc.2012010.1002/jcc.20120 ↗
27. X. Gonze, C. Lee, Dynamical matrices, born effective charges, dielectric permittivity tensors, and interatomic force constants from density-functional perturbation theory. Phys. Rev. B 55, 10355 (1997). https://doi.org/10.1103/PhysRevB.55.1035510.1103/PhysRevB.55.10355 ↗
28. L. Maschio, B. Kirtman, M. Rerat, R. Orlando, R. Dovesi, Ab initio analytical Raman intensities for periodic systems through a coupled perturbed Hartree-Fock/Kohn-Sham method in an atomic orbital basis. II. Validation and comparison with experiments. J. Chem. Phys. 139(16), 164101 (2013). https://doi.org/10.1063/1.482444210.1063/1.4824442 ↗
29. M. Ferrero, M. Rérat, R. Orlando, R. Dovesi, A general and efficient implementation of the coupled perturbed Hartree-Fock (CPHF) scheme in the CRYSTAL06 code that applies to systems periodic. J. Chem. Phys. 128, 014110 (2008). https://doi.org/10.1063/1.281759610.1063/1.2817596 ↗
30. M. Ferrero, M. Rérat, B. Kirtman, R. Dovesi, Calculation of frst and second static hyperpolarizabilities of one- to three dimensional periodic compounds: implementation in the CRYSTAL code. J. Chem. Phys. 129(24), 244110 (2008). https://doi.org/10.1063/1.304336610.1063/1.3043366 ↗
31. M. Ferrero, B. Civalleri, M. Rérat, R. Orlando, R. Dovesi, The calculation of the static first and second susceptibilities of crystalline urea: a comparison of Hartree-Fock and density functional theory results obtained with the periodic coupled perturbed Hartree-Fock/Kohn-Sham scheme. J. Chem. Phys. 131(21), 214704 (2009). https://doi.org/10.1063/1.326786110.1063/1.3267861 ↗
32. R.A. Kumar, Borate crystals for nnonlinear optical and laser applications: a review. J. Chem. 2013, 154862 (2013). https://doi.org/10.1155/2013/15486210.1155/2013/154862 ↗
33. A. Erba, R. Dovesi, Photoelasticity of crystals from theoretical simulations. Phys. Rev. B 88(4), 045121 (2013). https://doi.org/10.1103/PhysRevB.88.04512110.1103/PhysRevB.88.045121 ↗
34. F. Birch, Finite strain isotherm and velocities for single-crystal and polycrystalline NaCl at high pressures and 300°K. J. Geophys. Res. 83(B3), 1257–1268 (1978). https://doi.org/10.1029/JB083iB03p0125710.1029/JB083iB03p01257 ↗
35. Y.N. Zhuravlev, V.V. Atuchin, First-principle studies of the vibrational properties of carbonates under pressure. Sensors. 21(11), 3644 (2021). https://doi.org/10.3390/s2111364410.3390/s21113644 ↗
36. E. Steger, K. Herzog, Zum Schwingungsspektrum der Phosphorsäure. I. Infrarot- und RAMAN-Spektren von Phosphatlösungen. Z. Anorg. Allg. Chem. 331(3–4), 169–182 (1964). https://doi.org/10.1002/zaac.1964331030810.1002/zaac.19643310308 ↗
37. Yu.. N.. Zhuravlev, V.V. Atuchin, Comprehensive density functional theory sStudies of vibrational spectra of carbonates. Nanomaterials 10(11), 2275 (2020). https://doi.org/10.3390/nano1011227510.3390/nano10112275 ↗
38. I.R. Amaral, R.S. Alencar, W. Paraguassu, D.A.S. Costa, L.A.C. Costa, L.A. Montoro, Souza Filho. Structural and vibrational properties of carbonophosphates: Na3MCO3PO4 (M: Mn, Fe, Co and Ni). Spectrochim Acta Mol. Biomol. Spectrosc. 223, 117298 (2019). https://doi.org/10.1016/j.saa.2019.11729810.1016/j.saa.2019.117298 ↗
39. R.L. Frost, A. López, R. Scholz, F.M. Belotti, Y. Xi, A vibrational spectroscopic study of the anhydrous phosphate mineral sidorenkite Na3Mn(PO4)(CO3). Spectrochim. Acta. A. Mol. Biomol. Spectrosc. 137, 930–934 (2015). https://doi.org/10.1016/j.saa.2014.08.02910.1016/j.saa.2014.08.029 ↗
40. D.A. Roberts, Simplified characterization of uniaxial and biaxial nonlinear optical crystals: a plea for standardization of nomenclature and conventions. IEEEJ Quantum Electron. 28(10), 2057–2074 (1992). https://doi.org/10.1109/3.15951610.1109/3.159516 ↗
41. A.R. Oganov, Crystal structure prediction: reflections on present status and challenges. Faraday Discuss. 211, 643–660 (2018). https://doi.org/10.1039/C8FD90033G10.1039/C8FD90033G ↗
42. X.Y. Dong, Q. Jing, Y.J. Shi, Z.H. Yang, S.L. Pan, K.R. Poeppelmeier, J. Young, J.M. Rondinelli, Pb2Ba3(BO3)3Cl: A material with large SHG enhancement activated by Pb-chelated BO3 groups. J. Am. Chem. Soc. 137(29), 9417–9422 (2015). https://doi.org/10.1021/jacs.5b0540610.1021/jacs.5b05406 ↗
43. G. Zou, C. Huang, N. Ye, C. Lin, W. Cheng, H. Huang, A strong second-harmonic generation material derived from enhancement via p – π interaction. J. Am. Chem. Soc. 135(49), 18560–18566 (2013). https://doi.org/10.1021/ja408982d10.1021/ja408982d ↗
44. M. Mutailipu, J. Li, S. Pan, Looking back the nonlinear optical crystals in a functionalized unit’s perspective. Adv. Funct. Mater. 35(16), 2419204 (2025). https://doi.org/10.1002/adfm.20241920410.1002/adfm.202419204 ↗
45. H. Qiu, F. Li, C. Jin, Z. Yang, J. Li, S. Pan, M. Mutailipu, Fluorination strategy towards symmetry breaking of boron-centered tetrahedron for poly-fluorinated optical crystals. Angew. Chem. Int. Ed. 63, e202316194 (2024). https://doi.org/10.1002/anie.20231619410.1002/anie.202316194 ↗
46. M. Abudoureheman, L. Wang, X.M. Zhang, H.W. Yu, Z.H. Yang, C. Lei, J. Han, S.L. Pan, Pb7O(OH)3(CO3)3(BO3): first mixed borate and carbonate nonlinear optical material exhibiting large second-harmonic generation response. Inorg. Chem. 54, 4138–4142 (2015). https://doi.org/10.1021/acs.inorgchem.5b0040110.1021/acs.inorgchem.5b00401 ↗
47. S. Bai, D. Yang, B. Zhang, L. Li, Y. Wang, Two lead borate-nitrates with anion-centered [OPb4] tetrahedra and two types of π-conjugated planar units showing large birefringence. Dalton Trans. 51, 3421–3425 (2022). https://doi.org/10.1039/D2DT00183G10.1039/D2DT00183G ↗
48. Ting-Ting. Ting-Ting Ruan, Wen-Wen. Wen-Wen Wang, Chun-Li. Chun-Li Hu, Xiang Xiang Xu, Jiang-Gao. Jiang-Gao Mao, New lead(II) borate-sulfate mixed-anion compounds with two types of 3D network structures. J. Solid State Chem. 260, 39–45 (2018). https://doi.org/10.1016/j.jssc.2018.01.01310.1016/j.jssc.2018.01.013 ↗