Thermodynamic and electronic properties of 
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 polymorphs at high pressure

Tasnádi, Ferenc; Bock, Florian; Ponomareva, A. V.; Bykov, Maxim; Khandarkhaeva, Saiana; Dubrovinsky, Leonid; Abrikosov, Igor A.

doi:10.1103/physrevb.104.184103

Cited by 2 publications

(3 citation statements)

References 58 publications

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“…In the case of SiN 2 , the refined nitrogennitrogen distance of 1.402 (8) A ˚indicates that the N-N bond has single-bond character. This distance is in a good agreement with N-N distances observed in other pernitrides that contain single-bonded (N-N) 4units (Tasna ´di et al, 2021). However, it is longer compared to N-N bonds in diazenides (Laniel et al, 2022;Bykov et al, 2020) and in dinitrides of trivalent metals (Niwa et al, 2014;Bykov et al, 2019b).…”

Section: Structural Commentarysupporting

confidence: 87%

Synthesis and crystal structure of silicon pernitride SiN₂ at 140 GPa

Jurzick,

Krach,

Brüning

et al. 2023

Acta Crystallogr E Cryst Commun

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Silicon pernitride, SiN2, was synthesized from the elements at 140 GPa in a laser-heated diamond anvil cell. Its crystal structure was solved and refined by means of synchrotron-based single-crystal X-ray diffraction data. The title compound crystallizes in the pyrite structure type (space group Pa\overline{3}, No. 205). The Si atom occupies a site with multiplicity 4 (Wyckoff letter b, site symmetry .\overline{3}.), while the N atom is located on a site with multiplicity 8 (Wyckoff letter c, site symmetry .3.). The crystal structure of SiN2 is comprised of slightly distorted [SiN6] octahedra interconnected with each other by sharing vertices. Crystal chemical analysis of bond lengths suggests that Si has a formal oxidation state of +IV, while nitrogen forms pernitride anions (N—N)4–.

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Section: Structural Commentarysupporting

confidence: 87%

Synthesis and crystal structure of silicon pernitride SiN₂ at 140 GPa

Jurzick,

Krach,

Brüning

et al. 2023

Acta Crystallogr E Cryst Commun

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“…With their crystal structure visualized in Fig. 4.2 c) and d), respectively, both of these materials were discovered by DAC experiments [81,5]. With the competing C2/m and P4/mbm phases, see Fig.…”

Section: Ren X Systems Under Extreme Compressionmentioning

confidence: 91%

“…This is the case for the P2 1 /c structure of ReN 2 , which will be further discussed in Sec. 5.1.1 [81].…”

Section: Ren X At Extreme Pressurementioning

confidence: 99%

Combining ab‐initio and machine learning techniques for theoretical simulations of hard nitrides at extreme conditions

Bock

2024

Linköping Studies in Science and Technology. Dissertations

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This thesis is, in its entirety, dedicated to my family: My wonderful partner Kristina and our beautiful son Julian. Thank you for supporting me throughix out my struggles and keeping me motivated, I dearly love you both! I have no doubt that I'll soon be reading the chapters of this thesis as a bedtime story for Julian, as my scientific writing was previously shown to have soporific effects on toddlers.x

show abstract

Thermodynamic and electronic properties of ReN2 polymorphs at high pressure

Cited by 2 publications

References 58 publications

Synthesis and crystal structure of silicon pernitride SiN₂ at 140 GPa

Synthesis and crystal structure of silicon pernitride SiN₂ at 140 GPa

Combining ab‐initio and machine learning techniques for theoretical simulations of hard nitrides at extreme conditions

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Thermodynamic and electronic properties of ReN2 polymorphs at high pressure

Cited by 2 publications

References 58 publications

Synthesis and crystal structure of silicon pernitride SiN2 at 140 GPa

Synthesis and crystal structure of silicon pernitride SiN2 at 140 GPa

Combining ab‐initio and machine learning techniques for theoretical simulations of hard nitrides at extreme conditions

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Product

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About

Synthesis and crystal structure of silicon pernitride SiN₂ at 140 GPa

Synthesis and crystal structure of silicon pernitride SiN₂ at 140 GPa