Orthocarbonates of Ca, Sr, and Ba—The Appearance of sp3-Hybridized Carbon at a Low Pressure of 5 GPa and Dynamic Stability at Ambient Pressure

[1]  L. Dubrovinsky,et al.  Synthesis of calcium orthocarbonate, Ca2CO4-Pnma at P-T conditions of Earth’s transition zone and lower mantle , 2022, American Mineralogist.

[2]  K. Litasov,et al.  Formation of Mg-Orthocarbonate through the Reaction MgCO3 + MgO = Mg2CO4 at Earth’s Lower Mantle P–T Conditions , 2021 .

[3]  W. Morgenroth,et al.  Tetrahedrally Coordinated sp3-Hybridized Carbon in Sr2CO4 Orthocarbonate at Ambient Conditions. , 2021, Inorganic chemistry.

[4]  W. Schnick,et al.  Synthesis, crystal structure and structure–property relations of strontium orthocarbonate, Sr2CO4 , 2021, Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials.

[5]  A. Belonoshko,et al.  Disordered Aragonite: The New High-Pressure, High-Temperature Phase of CaCO3 , 2020 .

[6]  W. Morgenroth,et al.  Equation of state and high-pressure phase behaviour of SrCO3 , 2020, European Journal of Mineralogy.

[7]  Song Gao,et al.  Mechanism of enhanced ionic conductivity by rotational nitrite group in antiperovskite Na3ONO2 , 2020 .

[8]  A. Shatskiy,et al.  Calcium orthocarbonate, Ca2CO4-Pnma: A potential host for subducting carbon in the transition zone and lower mantle , 2020 .

[9]  D. Jochym,et al.  Phase stabilities of MgCO3 and MgCO3 -II studied by Raman spectroscopy, x-ray diffraction, and density functional theory calculations , 2020, Physical Review Materials.

[10]  V. Prakapenka,et al.  High-Pressure Phase Diagrams of Na2CO3 and K2CO3 , 2019, Minerals.

[11]  V. Prakapenka,et al.  Aragonite-II and CaCO3-VII: New High-Pressure, High-Temperature Polymorphs of CaCO3 , 2017 .

[12]  Jesse S. Smith,et al.  Post-aragonite phases of CaCO$_{3}$ at lower mantle pressures , 2017, 1709.02516.

[13]  A. Oganov,et al.  Raman spectroscopy and x-ray diffraction of sp3CaCO3 at lower mantle pressures , 2017, 1707.06084.

[14]  Q. Zeng,et al.  Novel high-pressure calcium carbonates , 2017, Physical Review B.

[15]  S. Speziale,et al.  High-pressure phase behavior of SrCO3: an experimental and computational Raman scattering study , 2017, Physics and Chemistry of Minerals.

[16]  Y. Ohishi,et al.  Diamond formation in the deep lower mantle: a high-pressure reaction of MgCO3 and SiO2 , 2017, Scientific Reports.

[17]  I. Tanaka,et al.  First principles phonon calculations in materials science , 2015, 1506.08498.

[18]  Xiang Wu,et al.  High-pressure phase transitions and compressibilities of aragonite-structure carbonates: SrCO3 and BaCO3 , 2015, Physics and Chemistry of Minerals.

[19]  F. Manjón,et al.  Crystal Structure of Sinhalite MgAlBO4 under High Pressure , 2015 .

[20]  G. Galli,et al.  Tetrahedrally coordinated carbonates in Earth’s lower mantle , 2015, Nature Communications.

[21]  R. Needs,et al.  Structures and stability of calcium and magnesium carbonates at mantle pressures , 2014, 1407.3369.

[22]  A. P. Shevchenko,et al.  Applied Topological Analysis of Crystal Structures with the Program Package ToposPro , 2014 .

[23]  Kristin A. Persson,et al.  Commentary: The Materials Project: A materials genome approach to accelerating materials innovation , 2013 .

[24]  Qiang Zhu,et al.  New developments in evolutionary structure prediction algorithm USPEX , 2013, Comput. Phys. Commun..

[25]  J. Townsend,et al.  Stability and equation of state of post-aragonite BaCO3 , 2013, Physics and Chemistry of Minerals.

[26]  Fujio Izumi,et al.  VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data , 2011 .

[27]  P. McMillan,et al.  High-pressure synthesis and structural behavior of sodium orthonitrate Na3NO4 , 2011 .

[28]  D. Antonangeli,et al.  New host for carbon in the deep Earth , 2011, Proceedings of the National Academy of Sciences.

[29]  A. Oganov,et al.  How evolutionary crystal structure prediction works--and why. , 2011, Accounts of chemical research.

[30]  R. Needs,et al.  Ab initio random structure searching , 2011, Journal of physics. Condensed matter : an Institute of Physics journal.

[31]  S. Antao,et al.  The orthorhombic structure of CaCO3, SrCO3, PbCO3 and BaCO3: Linear structural trends Locality: Italy Note: HRPXRD , 2009 .

[32]  Yanming Ma,et al.  Novel high-pressure structures of MgCO3, CaCO3 and CO2 and their role in Earth's lower mantle , 2008 .

[33]  S. Krivovichev.  Minerals with antiperovskite structure: a review , 2008 .

[34]  L. León-Reina,et al.  Synthesis and Characterization of a New Family of Mixed Oxide−Proton Conductors Based on Tristrontium Oxysilicate , 2008 .

[35]  Shigeaki Ono,et al.  High-pressure transition of CaCO3 , 2007 .

[36]  J. C. Schön,et al.  Possible existence of alkali metal orthocarbonates at high pressure. , 2006, Chemistry.

[37]  A. Oganov,et al.  Crystal structure prediction using ab initio evolutionary techniques: principles and applications. , 2006, The Journal of chemical physics.

[38]  R. Needs,et al.  High-pressure phases of silane. , 2006, Physical review letters.

[39]  A. Oganov,et al.  High-pressure phases of CaCO3: Crystal structure prediction and experiment , 2006 .

[40]  Geoffrey D. Price,et al.  Structural and magnetic phase transitions in simple oxides using hybrid functionals , 2005 .

[41]  Harold T. Stokes,et al.  FINDSYM: program for identifying the space‐group symmetry of a crystal , 2005 .

[42]  Burke,et al.  Generalized Gradient Approximation Made Simple. , 1996, Physical review letters.

[43]  Kresse,et al.  Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. , 1996, Physical review. B, Condensed matter.

[44]  G. Kresse,et al.  Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set , 1996 .

[45]  M. Jansen,et al.  Einkristallzüchtung und Strukturanalyse von Trikaliumorthonitrat , 1992 .

[46]  M. Jansen,et al.  Synthese und Strukturanalyse des gemischten Alkalimetallorthonitrats Na3K3(NO4)2 / Synthesis and X-Ray Structure Determination of the Mixed Alkali Metal Orthonitrate Na3K3(NO4)2 , 1991 .

[47]  A. Heyns,et al.  Extremely Short Non‐Bonding Oxygen ? Oxygen Distances: The Crystal Structures of NbBO4, NaNb3O8, and NaTa3O8 , 1988 .

[48]  M. Jansen.  Zur Natur von Trinatriumorthonitrat , 1982 .

[49]  E. Tillmanns,et al.  Refinement of tribarium silicate , 1978 .

[50]  G. Brandt,et al.  Refinement of the crystal structure of Fe3BO6 , 1975 .

[51]  S. Ross.  The vibrational spectra of some minerals containing tetrahedrally co-ordinated boron , 1972 .

[52]  K. Range,et al.  Crystal structure of tantalum orthoborate, TaBO4 , 1996 .

[53]  H. Uchikawa,et al.  Indexing of the Powder X-ray Diffraction Patterns and Precise Determination of the Crystal Structure of Ba2SiO4 , 1965 .