Crystal structures of M2SnCl6 salts. An analysis of the “crystal field effect” in their nuclear quadrupole resonance and vibrational spectra

Brill, T. B.; Gearhart, Richard C.; Welsh, W. A.

doi:10.1016/0022-2364(74)90101-2

Cited by 47 publications

(27 citation statements)

References 37 publications

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“…1(b), the X ion at the apex of the octahedron along the z-axis is replaced by the other halogen ion X Table I. The results are in good agreement with the available experiment data [25][26][27][28][29] and the theoretical prediction reported by Brik et al 24 The lattice constants and bond length in the octahedron of these crystals are shown in Fig. 2(a), 2(b), 2(c) and Fig.…”

Section: Resultssupporting

confidence: 86%

Electronic structure and optical properties of Cs2AX2′X4 (A=Ge,Sn,Pb; X′,X=Cl,Br,I)

Wang

Shi

2015

AIP Advances

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We studied the crystal structures, electronic structures and optical properties of Cs2AX2′X4 (A=Ge,Sn,Pb; X′, X=Cl, Br, I) compounds using the first-principles calculation. Our optimized structures agree well with experimental and theoretical results. Band structure calculations, using the modified Becke-Johnson (mBJ) potential method, indicate that these compounds (with the exception of Cs2PbX2′I4) are semiconductors with the direct band gap ranging from 0.36 to 4.09 eV. We found the compounds Cs2GeBr2I4, Cs2GeCl2I4, Cs2GeI2Br4, Cs2SnI6, and Cs2SnBr2I4 may be good candidates for lead-free solar energy absorber materials.

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Section: Resultssupporting

confidence: 86%

Electronic structure and optical properties of Cs2AX2′X4 (A=Ge,Sn,Pb; X′,X=Cl,Br,I)

Wang

Shi

2015

AIP Advances

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“…40) that the symmetry of this structure, too, may be Fci3c ( Z = 32). and there are indications (2,40) that this might also be the case for 4MHS.…”

Section: Dirner~sioils Of Tlre Siici Octahedramentioning

confidence: 94%

“…Correction for thermal motion would increase the individual d(Sn-CI) values to a different extent, depending on the structure and on the model assumed. F: r example, in (NH,)2SnC16 the uncorrected value of 2.421 A is raised to 2.428-2.430 A on the riding model (2, 3) and to 2.445 A on the independent-motion mpdel (2). In 4MHS, however, the uncorrected value, 2.402 A, is increased to 2.446 A (riding model) and 2.489 A (independent motion) (2), i.e.…”

Section: Dirner~sioils Of Tlre Siici Octahedramentioning

confidence: 98%

“…When this unit cell is divided into eight equivalent cubic subcells, the octahedra occupy alternate corners of these sinall cubes and each of the subcells contains one cation. This highly symmetric structure is exe~iiplified by (NH,)?SnCI, (2, 3) and 4MHS (2,9), in which tlie site symmetry at the centres of the subcells is the same as the symmetry of the free cation. T,,.I0 With Et4N ' .…”

Section: Dirner~sioils Of Tlre Siici Octahedramentioning

confidence: 99%

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Alkylammonium hexachlorostannates(IV), (R_nNH_4−n)₂SnCl₆: crystal structure, infrared spectrum, and hydrogen bonding

Knop¹,

Cameron²,

James³

et al. 1983

Can. J. Chem.

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In an effort to advance our understanding of the principles governing the structures of and the hydrogen bonding in alkylammonium hexachlorostannates(IV), (RnNH4−n)2SnCl6, we have determined the room-temperature crystal structures of (Me2NH2)2SnCl6 and (Me3NH)2SnCl6 (variants of the antifluorite structure); (EtNH3)2SnCl6 and (n-PrNH3)2SnCl6 (anti-Cdl2 type, with orientational disorder in the Et compound); and (n-Pr3NH)2SnCl6. We have also studied the infrared spectra in the regions of the NH and ND stretching fundamentals, between 10 and 293 K, of these five compounds and of (MeNH3)2SnCl6, (Me3NH)2SnBr6, (Et2NH2)2SnCl6, (n-Bu3NH)2SnCl6 and, in less detail, the mixed-anion salt (n-Pr2NH2)3(SnCl6)Cl. The spectra are often complicated by Ferim resonance involving absorptions diagnostically critical for the strength and type of [Formula: see text] bonding and for the site symmetry at the N atom. In this respect they are less useful than the corresponding spectra of the unsubstituted ammonium compounds reported previously. Several of the spectra provide striking examples of temperature-tuned Fermi resonance of NH and ND vibrations. The [Formula: see text] bonds are invariably trifurcated, bifurcated, or at least highly bent; these characteristics give rise to anomalous temperature dependence of the frequencies of the NH and ND stretching fundamentals. Temperature-induced transitions were detected in (Me2NH2)2SnCl6 (Ttr ~ 100 K), Et NH3)2SnCl6 (Ttr ~ 125 K), and (Et2NH2)2SnCl6 (Ttr ~ 330 K). The specific results for the ten compounds studied arc discussed in detail. The discussion also includes the limits of usefulness of the isotopisc dilution technique; symmetry aspects of the cation–anion packing in alkylammonium hexahalometallates(IV); symmetries of the arrangements of the SnCl6 octahedra; the geometry of hydrogen bonding in (RnNH4−n)2SnCl6; and the possibility of detection of the presence of hydrogen bonding from molecular volume trends.

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“…The room-temperature structure modification of potassium hexachlorostannate has been determined repeatedly (Dickinson, 1922;Engel, 1935;Brill, Gearhart & Welsh, 1974;Lerbscher & Trotter, 1976;Ihringer, 1977). It belongs to the anti-fluorite type with space group Fm3m.…”

Section: Introductionmentioning

confidence: 99%

A neutron powder investigation of the structural changes in K₂SnCl₆

Boysen¹,

Hewat²

1978

Acta Crystallogr B Struct Sci

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K2SnCI 6 is known to undergo two structural phase transitions at Tc~ --261 and Tc2 = 255 K. At room temperature it has the cubic KEPtCI 6 structure, space group Fm3m [a = 9.9877 (5) ,~ measured at 280 (10) K, Z = 4]. This and the low-temperature structures have been determined by the profile analysis of neutron powder diffraction data. The structural changes involve mainly two successive rotations of the Cl 6 octahedra:(1) an alternating rotation around [1001 in layers perpendicular to the c axis (angle of rotation tpl) and (2) an in-phase rotation around [ 1 i01 (~2). The corresponding space groups are tetragonal P4/mnc [at 265 (10) K a --7.0577 (7), c = 9.9784 (16) (5) and ~2 ~ 6.44 (5)°]. After correction for thermal motion the results show that the volume of the octahedra is independent of temperature, the mean Sn-Cl distance within the octahedra being 2.434 ,/~. The observed diffuse background in the powder diagrams can be attributed to a dynamic (at high temperatures) and a static (at low temperatures) disorder: in-phase and anti-phase rotations of the octahedra around [001] in adjacent layers perpendicular to the c axis are randomly distributed along this direction.

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Crystal structures of M2SnCl6 salts. An analysis of the “crystal field effect” in their nuclear quadrupole resonance and vibrational spectra

Cited by 47 publications

References 37 publications

Electronic structure and optical properties of Cs2AX2′X4 (A=Ge,Sn,Pb; X′,X=Cl,Br,I)

Electronic structure and optical properties of Cs2AX2′X4 (A=Ge,Sn,Pb; X′,X=Cl,Br,I)

Alkylammonium hexachlorostannates(IV), (R_nNH_4−n)₂SnCl₆: crystal structure, infrared spectrum, and hydrogen bonding

A neutron powder investigation of the structural changes in K₂SnCl₆

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Crystal structures of M2SnCl6 salts. An analysis of the “crystal field effect” in their nuclear quadrupole resonance and vibrational spectra

Cited by 47 publications

References 37 publications

Electronic structure and optical properties of Cs2AX2′X4 (A=Ge,Sn,Pb; X′,X=Cl,Br,I)

Electronic structure and optical properties of Cs2AX2′X4 (A=Ge,Sn,Pb; X′,X=Cl,Br,I)

Alkylammonium hexachlorostannates(IV), (RnNH4−n)2SnCl6: crystal structure, infrared spectrum, and hydrogen bonding

A neutron powder investigation of the structural changes in K2SnCl6

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Alkylammonium hexachlorostannates(IV), (R_nNH_4−n)₂SnCl₆: crystal structure, infrared spectrum, and hydrogen bonding

A neutron powder investigation of the structural changes in K₂SnCl₆