Lattice parameters of Zn1−xMnxSe and tetrahedral bond lengths in AII1−xMnxBVIalloys

1985 ◽  
Vol 58 (11) ◽  
pp. 4056-4060 ◽  
Author(s):  
D. R. Yoder‐Short ◽  
U. Debska ◽  
J. K. Furdyna
Keyword(s):  
Lattice Parameters ◽  
Bond Lengths ◽  
Tetrahedral Bond

scholarly journals Crystal structure of K[Hg(SCN)3] – a redetermination

2014 ◽  
Vol 70 (9) ◽  
pp. i46-i46 ◽  
Author(s):  
Matthias Weil ◽  
Thomas Häusler
Keyword(s):  
Crystal Structure ◽  
Room Temperature ◽  
Three Dimensional ◽  
Lattice Parameters ◽  
Bond Lengths ◽  
Dimensional Network ◽  
Anisotropic Displacement Parameters ◽  
Precision And Accuracy ◽  
Standard Deviations ◽  
Atomic Coordinates

The crystal structure of the room-temperature modification of K[Hg(SCN)3], potassium trithiocyanatomercurate(II), was redetermined based on modern CCD data. In comparison with the previous report [Zhdanov & Sanadze (1952).Zh. Fiz. Khim.26, 469–478], reliability factors, standard deviations of lattice parameters and atomic coordinates, as well as anisotropic displacement parameters, were revealed for all atoms. The higher precision and accuracy of the model is, for example, reflected by the Hg—S bond lengths of 2.3954 (11), 2.4481 (8) and 2.7653 (6) Å in comparison with values of 2.24, 2.43 and 2.77 Å. All atoms in the crystal structure are located on mirror planes. The Hg2+cation is surrounded by four S atoms in a seesaw shape [S—Hg—S angles range from 94.65 (2) to 154.06 (3)°]. The HgS4polyhedra share a common S atom, building up chains extending parallel to [010]. All S atoms of the resulting1∞[HgS2/1S2/2] chains are also part of SCN−anions that link these chains with the K+cations into a three-dimensional network. The K—N bond lengths of the distorted KN7polyhedra lie between 2.926 (2) and 3.051 (3) Å.

P3Se4I: 5-Iodo-2,3,6,7-tetraselena-1,4,5-triphosphabicyclo[221]heptan, ein neues Phosphorselenaiodid / P3Se4I: 5-Iodo-2,3,6,7-tetraselena-1,4,5-triphosphabicyclo[221]heptan, a New Phosphorus Selena Iodide

1987 ◽  
Vol 42 (1) ◽  
pp. 47-51 ◽  
Author(s):  
Roger Blachnik ◽  
Willi Buchmeier ◽  
Claudia Schneider ◽  
Ulrike Wickel
Keyword(s):  
Bond Length ◽  
Nmr Spectra ◽  
Lattice Parameters ◽  
Monoclinic Space Group ◽  
Space Group ◽  
Bond Lengths ◽  
The Mean

P3Se4I is formed by the reaction of molten P4Se3 and I2. P3Se4I is monoclinic, space group P21/c with the lattice parameters of a = 1130.3(3) pm, b = 654.5(2) pm, c =1420.5(4) pm, β - 117.64(2)°. d = 3.87 g cm-3 and dx = 3.82 g cm-3 for Z = 4. The structure of the molecule is derived from the structure of α-or β-P4Se3I2 by the substitution of a P−I group by a Se-atom. The P−I, P−P and Se−Se bond lengths are 249.9, 219.2 and 236.9 pm. resp. The mean P−Se bond length is 225.0 pm. The molecule is stabilized by two weak intramolecular P−Se and P−I bonds, comparable to the bonding situation in α-P4Se3I2 . The 31P NMR spectra reveal a coalescence effect, due to equilibrium between two isomeric forms of the molecules.

Dihedral Angles of the Cycloheptane Ring

1988 ◽  
Vol 41 (7) ◽  
pp. 1139 ◽  
Author(s):  
GA Bottomley
Keyword(s):  
Membered Ring ◽  
Dihedral Angles ◽  
Bond Angles ◽  
Bond Lengths ◽  
Tetrahedral Bond

A method is described for calculating sets of dihedral angles in a seven- membered ring with equal tetrahedral bond angles and equal bond lengths. Representative values are given for the separate chair and boat manifolds of solutions.

scholarly journals Crystal structure of CaK2As2O7 and CdK2P2O7

1976 ◽  
Vol 54 (21) ◽  
pp. 3319-3324 ◽  
Author(s):  
Romolo Faggiani ◽  
Crispin Calvo
Keyword(s):  
Crystal Structure ◽  
Least Squares ◽  
Coordination Sphere ◽  
Divalent Cations ◽  
Lattice Parameters ◽  
Full Matrix ◽  
Space Group ◽  
Bond Lengths ◽  
The Mean ◽  
Oxygen Atoms

Crystals of CaK2As2O7 and CdK2P2O7, both grown from the melt, are monoclinic with Z = 4. The lattice parameters are a = 9.222(6), b = 5.835(3), c = 14.698(10) Å, β = 105.84(5)° with space group P21/c for the diarsenate and a = 9.737(2), b = 5.548(1), c = 12.766(2) Å, β = 106.50(2)° with space group C2/c for the diphosphate. The structures were refined by full-matrix least-squares methods utilizing 2070 reflections (R = 0.056) for the diarsenate and 1145 reflections (R = 0.067) for the diphosphate. Both structures contain pseudo-hexagonally packed anions, in staggered configurations, forming layers with the divalent cations in six coordinate sites between the layers. The average M—O bond lengths are 2.342 and 2.290 Å for M = Ca and Cd respectively. The K ion has nine oxygen atoms with mean K—O bond lengths of 2.943 and 3.020 Å in the diarsenate in the coordination sphere. The mean of the ten shortest K—O is 2.939 Å in the diphosphate.

Oxygen Position and Bond Lengths from Lattice Parameters in Tetragonal Zirconias

2005 ◽  
Vol 81 (1) ◽  
pp. 241-243 ◽  
Author(s):  
Christopher J. Howard ◽  
Brett A. Hunter ◽  
Dae-Joon Kim
Keyword(s):  
Lattice Parameters ◽  
Bond Lengths

scholarly journals Simulations of the Dislocation Array at Ge/Si Interfaces

1993 ◽  
Vol 319 ◽  
Author(s):  
Theodore Kaplan ◽  
M. F. Chisholm ◽  
Mark Mostoller
Keyword(s):  
Ring Structure ◽  
Lattice Parameters ◽  
Two Dimensional ◽  
Tetrahedral Coordination ◽  
Bond Angles ◽  
Bond Lengths ◽  
Symmetric Structure ◽  
Dynamical Simulations ◽  
The Individual ◽  
Edge Dislocations

AbstractWhen Ge is grown epitaxially on Si(001), the 4% mismatch between the lattice parameters of Ge and Si can produce a regular two-dimensional grid of (a/2) [1,±1,0] edge dislocations at the interface, a checkerboard with a spacing of ∼ 100 Å. We have performed classical molecular dynamical simulations of this checkerboard in large microcrystals. The results show the expected 5-fold plus 7-fold ring structure at the cores of the individual dislocations, and a new closed symmetric structure of 18 atoms at their intersections. Tetrahedral coordination is everywhere retained, with relatively small changes in the bond lengths of less than 10% and in the bond angles of less than 25%. The energetics and dislocation offset of the system are explored for the Stillinger-Weber and Tersoff potentials.

Size dependence of tetrahedral bond lengths in CdSe nanocrystals

2007 ◽  
Vol 90 (16) ◽  
pp. 161911 ◽  
Author(s):  
Pin-Jiun Wu ◽  
Yuri P. Stetsko ◽  
Ku-Ding Tsuei ◽  
Roman Dronyak ◽  
Keng S. Liang
Keyword(s):  
Size Dependence ◽  
Cdse Nanocrystals ◽  
Bond Lengths ◽  
Tetrahedral Bond

Crystal structure of vanadium(III) tris(metaphosphate)

1977 ◽  
Vol 55 (10) ◽  
pp. 1673-1679 ◽  
Author(s):  
Nora Middlemiss ◽  
Frank Hawthorne ◽  
Crispin Calvo
Keyword(s):  
Crystal Structure ◽  
Least Squares ◽  
Lattice Parameters ◽  
Monoclinic Space Group ◽  
Full Matrix ◽  
Space Group ◽  
Bond Lengths ◽  
Standard Space ◽  
A Cell ◽  
Oxygen Atoms

Vanadium(III) tris(metaphosphate), V(PO3)3, crystallizes in the monoclinic space group Ic with lattice parameters a = 10.615(2), b = 19.095(4), c = 9.432(1) Å, β = 97.94(1)° with Z = 12. The equivalent parameters in the standard space group Cc are a = 13.189(1), b = 19.095(4), c = 9.432(1) Å, and β = 127.15(1)°. The structure was refined by full-matrix least-squares to an R = 0.091 (Rω = 0.065) utilizing 2467 reflections with the atomic positions and their isotropic vibration amplitudes as parameters. The structure consists of infinite chains of PO4 tetrahedra sharing corners with each other and bridged by VO6 octahedra. All oxygen atoms are shared between just two cations. The average [Formula: see text] bond is 1.581 Å while the average of those shared with vanadium is 1.483 Å. The VO6 group is moderately distorted, with differences of less than 0.06 Å between the longest and shortest V—O bond lengths in any of the three distinct VO6 groups. The average V—O bond lengths for the three VO6 groups are 1.995, 1.991, and 1.987 Å. A marked superlattice effect based on a cell with b/3 is noted.

Misfit Dislocations in the Ilmenite (FeTiO3)-Hematite (Fe2O3) System

1980 ◽  
Vol 38 ◽  
pp. 212-213 ◽  
Author(s):  
K.P.D. Lagerlöf ◽  
A.H. Heuer ◽  
T.E. Mitchell
Keyword(s):  
Misfit Dislocation ◽  
Lattice Parameters ◽  
Dislocation Network ◽  
Misfit Dislocations ◽  
Space Group ◽  
Two Phases ◽  
Hematite Fe2o3

It has been reported by Lally et. al. [1] that precipitates of hematite (Fe2O3, space group R3c) in a matrix of ilmenite (FeTiO3, space group R3) are lens shaped and flattened along the [0001]-direction. The coherency across the interface is lost by the introduction of a misfit dislocation network, which minimizes the strain due to the deviation in lattice parameters between the two phases [2]. The purpose of this paper is to present a new analysis of this network.

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