scholarly journals Calcioferrite with composition (Ca3.94Sr0.06)Mg1.01(Fe2.93Al1.07)(PO4)6(OH)4·12H2O

2014 ◽  
Vol 70 (3) ◽  
pp. i16-i17
Author(s):  
Barbara Lafuente ◽  
Robert T. Downs ◽  
Hexiong Yang ◽  
Robert A. Jenkins
Keyword(s):  
Single Crystal ◽  
Water Molecules ◽  
Site Symmetry ◽  
Natural Sample ◽  
X Ray Diffraction ◽  
X Ray ◽  
Hydrogen Bonding Interactions ◽  
Small Crystals ◽  
Hydrated Calcium

Calcioferrite, ideally Ca4MgFe3+4(PO4)6(OH)4·12H2O (tetracalcium magnesium tetrairon(III) hexakis-phosphate tetrahydroxide dodecahydrate), is a member of the calcioferrite group of hydrated calcium phosphate minerals with the general formula Ca4AB4(PO4)6(OH)4·12H2O, whereA= Mg, Fe2+, Mn2+andB= Al, Fe3+. Calcioferrite and the other three known members of the group, montgomeryite (A= Mg,B= Al), kingsmountite (A= Fe2+,B= Al), and zodacite (A= Mn2+,B= Fe3+), usually occur as very small crystals, making their structure refinements by conventional single-crystal X-ray diffraction challenging. This study presents the first structure determination of calcioferrite with composition (Ca3.94Sr0.06)Mg1.01(Fe2.93Al1.07)(PO4)6(OH)4·12H2O based on single-crystal X-ray diffraction data collected from a natural sample from the Moculta quarry in Angaston, Australia. Calcioferrite is isostructural with montgomeryite, the only member of the group with a reported structure. The calcioferrite structure is characterized by (Fe/Al)O6octahedra (site symmetries 2 and -1) sharing corners (OH) to form chains running parallel to [101]. These chains are linked together by PO4tetrahedra (site symmetries 2 and 1), forming [(Fe/Al)3(PO4)3(OH)2] layers stacking along [010], which are connected by (Ca/Sr)2+cations (site symmetry 2) and Mg2+cations (site symmetry 2; half-occupation). Hydrogen-bonding interactions involving the water molecules (one of which is equally disordered over two positions) and OH function are also present between these layers. The relatively weaker bonds between the layers account for the cleavage of the mineral parallel to (010).

scholarly journals Schaurteite, Ca3Ge(SO4)2(OH)6·3H2O

2013 ◽  
Vol 69 (2) ◽  
pp. i6-i6 ◽  
Author(s):  
Marcus J. Origlieri ◽  
Robert T. Downs
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Structure Determination ◽  
Site Symmetry ◽  
Asymmetric Unit ◽  
Natural Sample ◽  
X Ray Diffraction ◽  
Full Matrix ◽  
X Ray

This report presents the first crystal structure determination of the mineral schaurteite, ideally Ca3Ge(SO4)2(OH)6·3H2O, tricalcium germanium bis(sulfate) hexahydroxide trihydrate. This single-crystal X-ray diffraction study investigated a natural sample from the type locality at Tsumeb, Namibia. Schaurteite is a member of the fleischerite group of minerals, which also includes fleischerite, despujolsite, and mallestigite. The structure of schaurteite consists of slabs of Ca(O,OH,H2O)8polyhedra (site symmetrymm2) interleaved with a mixed layer of Ge(OH)6octahedra (-3m.) and SO4tetrahedra (3m.). There are two H atoms in the asymmetric unit, both located by full-matrix refinement, and both forming O—H...O hydrogen bonds.

Synthesis of 4-(3-coumarinyl)-3-benzyl-4-thiazolin-2-one 4-methylbenzylidenehydrazone and determination of the isomeric structure by X-ray analysis

2003 ◽  
Vol 218 (12) ◽  
Author(s):  
Süheyla Özbey ◽  
Nilgün Karalı ◽  
Aysel Gürsoy
Keyword(s):  
Single Crystal ◽  
Diffraction Analysis ◽  
Spectral Data ◽  
X Ray Diffraction ◽  
X Ray ◽  
Isomeric Structure ◽  
Elemental Analyses

AbstractIn this study 4-(3-coumarinyl)-3-benzyl-4-thi azolin-2-one 4-methylbenzylidenehydrazone 3 was synthesised. An independent proof of the thiazolylhydrazone structure of 3 was achieved by single crystal X-ray diffraction analysis. Elemental analyses and spectral data (IR,

A New Organic-Inorganic Hybrid Based on L-Arginine and Polyoxoanion

2015 ◽  
Vol 1105 ◽  
pp. 335-338
Author(s):  
Qiong Wu ◽  
Jing Lu ◽  
Xiao Lin Ji ◽  
Tao Yu Zou ◽  
Zhen Fang Qiao ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Sodium Cation ◽  
Water Molecules ◽  
X Ray Diffraction ◽  
Inorganic Hybrid ◽  
X Ray ◽  
Hydrogen Bonding Interactions ◽  
Photocatalytic Activities ◽  
Metal Organic ◽  
Supramolecular Networks

Modifying polyoxometalates with organic and/or metal-organic moieties is a widely adopted method for broading the range of properties. In this work a new polyoxometalate constructed from Anderson-type polyoxoanions and L-arginine (Arg =L-arginine) molecules Na [CrMo6(OH)6O18]}(H2Arg)2·8H2O(1) has been synthesized via conventional method and characterized by routine techniques. Single-crystal X-Ray diffraction analysis shows that compound 1 is constructed by chiralL-arginine grafted Anderson-type clusters, sodium cation and water molecules which are further stabilized by hydrogen bonding interactions constitute 3D supramolecular networks. In addition, both antitumor behavior and photocatalytic activities of compound 1 were investigated.

scholarly journals Redetermination of the crystal structure of RhPb2 from single-crystal X-ray diffraction data, revealing a rhodium deficiency

2021 ◽  
Vol 77 (12) ◽  
Author(s):  
Takashi Mochiku ◽  
Yoshitaka Matsushita ◽  
Nikola Subotić ◽  
Takanari Kashiwagi ◽  
Kazuo Kadowaki
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Diffraction Data ◽  
Structure Type ◽  
Site Symmetry ◽  
X Ray Diffraction ◽  
X Ray ◽  
Cell Parameters ◽  
Anisotropic Displacement Parameters ◽  
Slight Deficiency

RhPb2 (rhodium dilead) is a superconductor crystallizing in the CuAl2 structure type (space group I4/mcm). The Rh and Pb atoms are located at the 4a (site symmetry 422) and 8h (m.2m) sites, respectively. The crystal structure is composed of [RhPb8] antiprisms, which share their square faces along the c axis and the edges in the direction perpendicular to the c axis. We have succeeded in growing single crystals of RhPb2 and have re-determined the crystal structure on basis of single-crystal X-ray diffraction data. In comparison with the previous structure studies using powder X-ray diffraction data [Wallbaum (1943). Z. Metallkd. 35, 218–221; Havinga et al. (1972). J. Less-Common Met. 27, 169–186], the current structure analysis of RhPb2 leads to more precise unit-cell parameters and fractional coordinates, together with anisotropic displacement parameters for the two atoms. In addition and likewise different from the previous studies, we have found a slight deficiency of Rh in RhPb2, leading to a refined formula of Rh0.950 (9)Pb2.

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.

scholarly journals Rubidium tetrafluoridobromate(III): redetermination of the crystal structure from single-crystal X-ray diffraction data

IUCrData ◽  
2019 ◽  
Vol 4 (11) ◽  
Author(s):  
Artem V. Malin ◽  
Sergei I. Ivlev ◽  
Roman V. Ostvald ◽  
Florian Kraus
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Single Crystals ◽  
Diffraction Data ◽  
Structure Type ◽  
X Ray Diffraction ◽  
X Ray ◽  
Square Planar ◽  
Atomic Coordinates

Single crystals of rubidium tetrafluoridobromate(III), RbBrF4, were grown by melting and recrystallizing RbBrF4 from its melt. This is the first determination of the crystal structure of RbBrF4 using single-crystal X-ray diffraction data. We confirmed that the structure contains square-planar [BrF4]− anions and rubidium cations that are coordinated by F atoms in a square-antiprismatic manner. The compound crystallizes in the KBrF4 structure type. Atomic coordinates and bond lengths and angles were determined with higher precision than in a previous report based on powder X-ray diffraction data [Ivlev et al. (2015). Z. Anorg. Allg. Chem. 641, 2593–2598].

Crystal Structure of Calcium Picrate Pentahydrate: A New Eight-Coordinate Stereochemistry for [M(bidentate)2(unidentate)4]

1979 ◽  
Vol 32 (2) ◽  
pp. 301 ◽  
Author(s):  
V Diakiw ◽  
TW Hambley ◽  
DL Kepert ◽  
CL Raston ◽  
AH White
Keyword(s):  
Crystal Structure ◽  
Water Molecule ◽  
Single Crystal ◽  
Title Compound ◽  
Lattice Site ◽  
The Other ◽  
Water Molecules ◽  
X Ray Diffraction ◽  
Triangular Face ◽  
X Ray

The crystal structure of the title compound, Ca(C6H2N307)2,5H2O, has been determined by single-crystal X-ray diffraction at 295(1) K and refined by least squares to a residual of 0.049 for 1513 'observed' reflections. Crystals are orthorhombic, Pmab, a 24.169(6), b l0.292(7), c 8.554(2) �, Z 4. The stereochemistry about the calcium has not been observed previously for the system [M(bidentate)2- (unidentate)4]; in the present structure, the calcium is coordinated by a pair of bidentate picrate ligands and the four water molecules in an array in which three of the water molecules occupy a triangular face of a square antiprism, the overall array having m symmetry. The remaining water molecule occupies a lattice site with no close interaction with the other species.

Study on Novel Structure of Praseodymium Complex, C5H13O11Pr

2013 ◽  
Vol 834-836 ◽  
pp. 515-518
Author(s):  
Hai Xing Liu ◽  
Qing Liu ◽  
Ting Ting Huang ◽  
Yang Xu ◽  
Lin Tong Wang ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Single Crystal ◽  
Hydrothermal Reaction ◽  
Crystal Packing ◽  
X Ray Diffraction ◽  
X Ray ◽  
Hydrogen Bonding Interactions ◽  
Novel Structure ◽  
Praseodymium Complex

A novel praseodymium complex C5H13O11Pr has been synthesized from hydrothermal reaction and the crystal structure has been determined by means of single-crystal X-ray diffraction. The Pr1 atom is nine coordinated by nine O atoms. The crystal packing is stabilized by O-H...O hydrogen bonding interactions.

Etude structurale par diffraction des RX et spectroscopie IR des hydrates 10 et 8.4 Å de kaolinite

1999 ◽  
Vol 32 (5) ◽  
pp. 968-976 ◽  
Author(s):  
S. Jemai ◽  
A. Ben Haj Amara ◽  
J. Ben Brahim ◽  
A. Plançon
Keyword(s):  
Water Molecule ◽  
Octahedral Site ◽  
Ammonium Fluoride ◽  
Water Molecules ◽  
X Ray Diffraction ◽  
Tetrahedral Sheet ◽  
X Ray ◽  
Octahedral Sites ◽  
Sheet Structure

Two hydrated kaolinites, characterized by 10 and 8.4 Å basal distances, were synthesized by treating the kaolinite KGa-1 with dimethyl sulfoxide (DMSO) and ammonium fluoride (NH4F). The X-ray diffraction study was based on a comparison between the experimental and calculated profiles. This study was conducted in two steps: firstly, the study of the 00lreflections enabled the determination of the stacking mode alongc*, the number of water molecules and their positions along the normal to the plane of the sheet structure; secondly, the study of thehkbands, withhand/ork≠ 0, enabled the determination of the stacking mode and the positions of the water molecules in the (a,b) plane. The 10 Å hydrated kaolinite is characterized by two water molecules per Al2Si2O5(OH)4unit, situated at 3 and 3.4 Å from the hydroxyl surface, over the octahedral sites. Two adjacent layers are translated with respect to each other, withT11= −0.38a− 0.37b+ 10n. The 8.4 Å hydrated kaolinite is characterized by one water molecule per Al2Si2O5(OH)4unit, situated at 2.4 Å from the hydroxyl surface and inserted between the vacant octahedral site and the ditrigonal cavity of the tetrahedral sheet. The corresponding interlayer shift isT11= −0.355a+ 0.35b+ 8.4n.

Luminescence of Eu3+ as a probe for the determination of the local site symmetry in β-Ca3(PO4)2-related structures

CrystEngComm ◽  
2019 ◽  
Vol 21 (35) ◽  
pp. 5235-5242 ◽  
Author(s):  
Dina V. Deyneko ◽  
Ivan V. Nikiforov ◽  
Dmitry A. Spassky ◽  
Yuri Yu. Dikhtyar ◽  
Sergey M. Aksenov ◽  
...  
Keyword(s):  
Dielectric Spectroscopy ◽  
Site Symmetry ◽  
X Ray Diffraction ◽  
X Ray ◽  
Local Site ◽  
Sensitive Determination

The study reveals opportunity of using the emission of Eu3+, together with X-ray diffraction, and dielectric spectroscopy, for sensitive determination of the symmetry β-TCP related structures.

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