Packing of tetrahedral EX4 molecules with E = C, Si, Ge, Sn, Pb and X = F, Cl, Br, I

Wolf, A.; Glinnemann, Jürgen; Schmidt, Martin

doi:10.1039/b805504a

Cited by 13 publications

(16 citation statements)

References 36 publications

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“…Alternatively, the CCl 4 molecule may occupy positions with lower site symmetries. According to lattice‐energy calculations performed to get an insight into the energetic situation of the CCl 4 structures 35, the stable structures P 2 1 / c , Pa 3 are optimized. We here focused on these two types and calculated their enthalpy differences as a function of pressure to reveal the relative stability and explore the molecular geometry with respect to the experimental data.…”

Section: Resultsmentioning

confidence: 99%

Lowering the symmetry group of carbon tetrachloride by high pressure

Chen

Sun

et al. 2012

Physica Status Solidi (b)

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Using the pressure‐induced polarized Raman spectra of carbon tetrachloride up to 22 GPa, a significant anomalous polarization (the depolarization ratio >0.75) was observed. We analyzed it by evaluating the antisymmetric anisotropy distribution of modes in Td and explored the corresponded molecular structure having been translated from Td into a lower symmetry. The P21/c and Pa3 structures of carbon tetrachloride were optimized as a function of pressure to further confirm that the molecules deviated from regular tetrahedra. The C2v and D2 were analyzed to be candidates of the lower symmetry based on group and Landau theory.

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Section: Resultsmentioning

confidence: 99%

Lowering the symmetry group of carbon tetrachloride by high pressure

Chen

Sun

et al. 2012

Physica Status Solidi (b)

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“…This is particularly of interest because, if the distorted close-packed structure determined here for methane A is indeed also that of CF 4 and CCl 4 , this would add a new structure to the seven packing types so far identified for EX 4 compounds. 38 If methane, CF 4 and CCl 4 do prove to share this rhombohedral structure, it would also be of interest to understand why it is the only known structure that is common to all three. CF 4 and CCl 4 transform under pressure to monoclinic structures ͑P2 1 / c͒ with four molecules in the unit cell.…”

Section: Atommentioning

confidence: 99%

The distorted close-packed crystal structure of methane A

Maynard-Casely

Bull

Guthrie

et al. 2010

The Journal of Chemical Physics

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We have determined the full crystal structure of the high-pressure phase methane A. X-ray single-crystal diffraction data were used to determine the carbon-atom arrangement, and neutron powder diffraction data from a deuterated sample allowed the deuterium atoms to be located. It was then possible to refine all the hydrogen positions from the single-crystal x-ray data. The structure has 21 molecules in a rhombohedral unit cell, and is quite strongly distorted from the cubic close-packed structure of methane I, although some structural similarities remain. Full knowledge of this structure is important for modeling of methane at higher pressures, including in relation to the mineralogy of the outer solar system. We discuss interesting structural parallels with the carbon tetrahalides.

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“…Consider, for example, the useful and diverse chemistry of binary tin compounds. The oxides (SnO 2 , SnO), 11,12 sulfides (SnS, SnS 2 , Sn 2 S 3 ) 13 ,14 , and fluorides (SnF 2 , SnF 4 ) 15,16 have been used for a wide range applications including transparent electronics 17 and batteries, 18 photocatalysis and antibacterial coatings, 19 photovoltaic absorbers 20 and contacts 21 , as well as in dentistry 22 and periodontry. 23 This diversity is partially enabled by the propensity of tin to adopt three oxidation states: the metallic Sn(0), as well as the oxidized Sn(II) and Sn(IV).…”

Section: Introductionmentioning

confidence: 99%

“…90 The DFT electronic structure was calculated within the Perdew Berke Ernzerhof (PBE) generalized gradient approximation using the Quantum ESPRESSO code, and efficient numerical sampling of the Brillouin zone was enabled through use of the Shirley interpolation scheme. (14)(15)(16)(17) 91929394 (g) Structure similarity The structural similarity, Sim struct , measures the geometrical and chemical similarity between two structures. It is equal to one when two structures are identical and equal to zero when they are completely different.…”

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confidence: 99%

Synthesis of a mixed-valent tin nitride and considerations of its possible crystal structures

Caskey

Holder

Shulda

et al. 2016

The Journal of Chemical Physics

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Recent advances in theoretical structure prediction methods and high-throughput computational techniques are revolutionizing experimental discovery of the thermodynamically stable inorganic materials. Metastable materials represent a new frontier for studies, since even simple binary non ground state compounds of common elements may be awaiting discovery. However, there are significant research challenges related to non-equilibrium thin film synthesis and crystal structure predictions, such as small strained crystals in the experimental samples and energy minimization based theoretical algorithms. Here we report on experimental synthesis and characterization, as well as theoretical first-principles calculations of a previously unreported mixed-valent binary tin nitride. Thin film experiments indicate that this novel material is Ndeficient SnN with tin in the mixed II/IV valence state and a small low-symmetry unit cell. Theoretical calculations suggest that the most likely crystal structure has the space group 2 (SG2) related to the distorted delafossite (SG166), which is nearly 0.1 eV/atom above the ground state SnN polymorph. This observation is rationalized by the structural similarity of the SnN distorted delafossite to the chemically related Sn 3 N 4 spinel compound, which provides a fresh scientific insight into the reasons for growth of polymorphs of the metastable material. In addition to reporting on the discovery of the simple binary SnN compound, this paper illustrates a possible way of combining a wide range of advanced characterization techniques with the first-principle property calculation methods, to elucidate the most likely crystal structure of the previously unreported metastable materials. 2

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Packing of tetrahedral EX4 molecules with E = C, Si, Ge, Sn, Pb and X = F, Cl, Br, I

Cited by 13 publications

References 36 publications

Lowering the symmetry group of carbon tetrachloride by high pressure

Lowering the symmetry group of carbon tetrachloride by high pressure

The distorted close-packed crystal structure of methane A

Synthesis of a mixed-valent tin nitride and considerations of its possible crystal structures

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