X-ray powder diffraction analysis of adducts triglycine fluoroberyllic acid and triglycine selenic acid for pyroelectric application

2001 ◽  
Vol 16 (3) ◽  
pp. 167-169 ◽  
Author(s):  
Yunxia Che ◽  
Jimin Zheng ◽  
Jianmin Hao ◽  
Lianqing Chu
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Diffraction Analysis ◽  
Least Squares ◽  
Powder Diffraction ◽  
Structure Data ◽  
Crystal Structure Data ◽  
Least Squares Method ◽  
Lattice Parameters ◽  
X Ray

Two adducts (NH2CH2COOH)3⋅H2BeF4(TGFb) and (NH2CH2COOH)3⋅H2SeO4(TGSe) were obtained and characterized by X-ray powder diffraction. The samples were indexed using the TREOR program [Werner, Z. Kristallogr. Kristallogeom. Kristallphys. Kristallchem. 120, 375–387 (1964)] on a monoclinic unit cell. The lattice parameters of adducts TGFb and TGSe were refined by a least-squares method using the Lattice Constant Refinement Program of the Rikagu software. The refined lattice parameters are a=9.1589(9) Å, b=12.6204(13) Å, c=5.6966(8) Å, β=105.451(9)° for TGFb. The Smith and Snyder figure [Smith and Snyder, J. Appl. Crystallogr. 12, 60–65 (1979)] is F30=39.4(0.0141,54). The refined lattice parameters a=9.5063(11) Å, b=12.8281(10) Å, c=5.8682(7) Å, β=110.353(77)° for TGSe. The Smith and Snyder figure is F30=39(0.0106,73). The powder diffraction results are in agreement with those obtained from single crystal structure data.

scholarly journals Magnetically Oriented Powder Crystal to Indexing and Structure Determination

2014 ◽  
Vol 70 (a1) ◽  
pp. C1560-C1560
Author(s):  
Fumiko Kimura ◽  
Wataru Oshima ◽  
Hiroko Matsumoto ◽  
Hidehiro Uekusa ◽  
Kazuaki Aburaya ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Crystal Lattice ◽  
Powder Diffraction ◽  
Diffraction Method ◽  
Lattice Parameters ◽  
X Ray Diffraction ◽  
X Ray ◽  
Crystal Lattice Parameters

In pharmaceutical sciences, the crystal structure is of primary importance because it influences drug efficacy. Due to difficulties of growing a large single crystal suitable for the single crystal X-ray diffraction analysis, powder diffraction method is widely used. In powder method, two-dimensional diffraction information is projected onto one dimension, which impairs the accuracy of the resulting crystal structure. To overcome this problem, we recently proposed a novel method of fabricating a magnetically oriented microcrystal array (MOMA), a composite in which microcrystals are aligned three-dimensionally in a polymer matrix. The X-ray diffraction of the MOMA is equivalent to that of the corresponding large single crystal, enabling the determination of the crystal lattice parameters and crystal structure of the embedded microcrytals.[1-3] Because we make use of the diamagnetic anisotropy of crystal, those crystals that exhibit small magnetic anisotropy do not take sufficient three-dimensional alignment. However, even for these crystals that only align uniaxially, the determination of the crystal lattice parameters can be easily made compared with the determination by powder diffraction pattern. Once these parameters are determined, crystal structure can be determined by X-ray powder diffraction method. In this paper, we demonstrate possibility of the MOMA method to assist the structure analysis through X-ray powder and single crystal diffraction methods. We applied the MOMA method to various microcrystalline powders including L-alanine, 1,3,5-triphenyl benzene, and cellobiose. The obtained MOMAs exhibited well-resolved diffraction spots, and we succeeded in determination of the crystal lattice parameters and crystal structure analysis.

Crystal Structure of ζ2' Martensite in Au-49.5at%Cd Alloy

1991 ◽  
Vol 246 ◽  
Author(s):  
Yutaka Emura ◽  
Takuya Ohba ◽  
Kazuhiro Otsuka
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Crystal Lattice ◽  
Least Squares ◽  
Least Squares Method ◽  
Diffraction Method ◽  
X Ray Diffraction ◽  
Full Matrix ◽  
X Ray ◽  
Lattice Constants

AbstractCrystal structure of the ζ2' martensite in a Au-49.5at%Cd ally has been analyzed by the single crystal x-ray diffraction method. The crystal lattice was trigonal and the lattice constants were a:0.8095(3) and c=o.57940(6) nm. There were 18 atoms in a unit cell. The space group was P3, which was different from that previously determined by Vatanayon and Hehemann. The structure was refined by the full matrix least squares method to a final R factor of 7.8% and a weighted R factor of 4.1%.

Powder diffraction analysis of substituted sulfonylurea

2002 ◽  
Vol 17 (1) ◽  
pp. 48-51 ◽  
Author(s):  
Yu PuLan ◽  
Ding Shuang ◽  
Qiao YuanYuan ◽  
Yao XinKan ◽  
Zhang HaiYue ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Diffraction Analysis ◽  
Least Squares ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Crystal Data ◽  
Cell Parameters ◽  
Cell Dimensions ◽  
Good Agreement

The crystal structure of a series of substituted sulfonylureas were studied in this paper by means of powder diffraction, and the cell dimensions of each compound were refined by a least squares analysis. The cell parameters were in good agreement with those obtained from single crystal data. © 2002 International Centre for Diffraction Data.

X-ray powder diffraction data for CuFeSe2

1994 ◽  
Vol 9 (2) ◽  
pp. 108-110 ◽  
Author(s):  
J. A. Henaoa ◽  
J. M. Delgado ◽  
M. Quintero
Keyword(s):  
Crystal Structure ◽  
Chemical Composition ◽  
Single Crystal ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Crystal Structure Data ◽  
Powder Diffraction Data ◽  
Single Crystal Diffraction ◽  
X Ray ◽  
Tetragonal System

Recent X-ray single-crystal diffraction studies have shown that CuFeSe2 crystallizes in the tetragonal system with space group P2c [, No. 112], Z = 4, with a =5.530(1) Å and c = 11.049(2) Å, c/a = 1.998. This material had been reported as pseudocubic with a =5.53 Å. The purpose of this paper is to present new X-ray powder diffraction data for CuFeSe2 and to compare the results with those reported for eskebornite, a mineral with ideal chemical composition CuFeSe2, and with those obtained from single-crystal structure data.

X-ray powder diffraction data for RuCI2(TRIPHOS)(DMSO) dichloro [bis(2-diphenylphosphinoethyl) phenylphosphine] [dimethylsulfoxide] ruthenium (II)

1995 ◽  
Vol 10 (3) ◽  
pp. 178-179 ◽  
Author(s):  
Gerzon Delgado ◽  
A. Valentina Rivera ◽  
Trino Suárez ◽  
Bernardo Fontal
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Least Squares ◽  
Powder Diffraction ◽  
Diffraction Data ◽  
Structure Determination ◽  
Monoclinic Space Group ◽  
Powder Diffraction Data ◽  
X Ray ◽  
Good Agreement

X-ray powder diffraction data for Dichloro [bis(2-diphenylphosphinoethyl) phenylphosphine] [dimethylsulfoxide] Ruthenium (II) is reported. The powder pattern was obtained using CuKα radiation. The lattice parameters determinated by least-squares refinement for the monoclinic space group P21/c are: a = 21.073(3) Å, b = 11.970(2) Å, c = 16.889(3) Å, and β = 107.72(1)°, with M20 = 10.67 and F30 = 15.4 (0.0145, 134), and are in good agreement with those obtained from the single crystal structure determination. Observed and calculated X-ray powder diffraction data are given for the titled compound.

X-ray data for triammonium citrate

1993 ◽  
Vol 8 (3) ◽  
pp. 173-174 ◽  
Author(s):  
M. Venkateshwarlu ◽  
K. A. Hussain ◽  
T. Bhaskar Rao
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Powder Diffraction ◽  
Lattice Parameters ◽  
Space Group ◽  
X Ray

The lattice parameters of triammonium citrate, (NH4)3C6H5O7, were determined by X-ray single crystal and powder diffraction methods. The crystal structure is orthorhombic with a = 6.187 ± 0.001 Å, b = 14.803 ± 0.004 Å, and c = 10.826 ± 0.003 Å, and from the systematic absences, the space group is Pcc2 ().

Single-crystal investigation of Ce5AgxGe4−x (x = 0.1−1.08) with Sm5Ge4 type

2020 ◽  
Vol 75 (8) ◽  
pp. 765-768
Author(s):  
Bohdana Belan ◽  
Dorota Kowalska ◽  
Mariya Dzevenko ◽  
Mykola Manyako ◽  
Roman Gladyshevskii
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Diffraction Data ◽  
Binary Compound ◽  
Lattice Parameters ◽  
X Ray Diffraction ◽  
Space Group ◽  
X Ray

AbstractThe crystal structure of the phase Ce5AgxGe4−x (x = 0.1−1.08) has been determined using single-crystal X-ray diffraction data for Ce5Ag0.1Ge3.9. This phase is isotypic with Sm5Ge4: space group Pnma (No. 62), Pearson code oP36, Z = 4, a = 7.9632(2), b = 15.2693(5), c = 8.0803(2) Å; R1 = 0.0261, wR2 = 0.0460, 1428 F2 values and 48 variables. The two crystallographic positions 8d and 4c show Ge/Ag mixing, leading to a slight increase in the lattice parameters as compared to those of the pure binary compound Ce5Ge4.

scholarly journals β-Y(BO2)3 – a new member of the β-Ln(BO2)3 (Ln=Nd, Sm, Gd–Lu) structure family

2017 ◽  
Vol 72 (12) ◽  
pp. 983-988 ◽  
Author(s):  
Martin K. Schmitt ◽  
Hubert Huppertz
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Lattice Parameters ◽  
X Ray Diffraction ◽  
Orthorhombic Space Group ◽  
Space Group ◽  
X Ray

Abstractβ-Y(BO2)3 was synthesized in a Walker-type multianvil module at 5.9 GPa/1000°C. The crystal structure has been elucidated through single-crystal X-ray diffraction. β-Y(BO2)3 crystallizes in the orthorhombic space group Pnma (no. 62) with the lattice parameters a=15.886(2), b=7.3860(6), and c=12.2119(9) Å. Its crystal structure will be discussed in the context of the isotypic lanthanide borates β-Ln(BO2)3 (Ln=Nd, Sm, Gd–Lu).

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