scholarly journals THE QUATERNARY CHALCOGENIDE COMPOUND Ag2FeGeSe4: A REVISION OF THEIR CRYSTAL STRUCTURE AND MAGNETIC PROPERTIES

2021 ◽  
Vol 18 (38) ◽  
pp. 85-99
Author(s):  
Gerzon E. DELGADO ◽  
Pilar DELGADO-NIÑO ◽  
Eugenio QUINTERO
Keyword(s):  
Crystal Structure ◽  
Magnetic Properties ◽  
Solar Cell ◽  
Chemical Analysis ◽  
Rietveld Method ◽  
Orthorhombic Space Group ◽  
Quaternary Compound ◽  
Space Group ◽  
Cell Parameters ◽  
Chalcogenide Compound

Background: Quaternary compounds bellowing to the I2-II-IV-VI4 system are of considerable technological interest due to their possible use in the preparation of solar cell and thermoelectric materials devices. In recent years, considerable attention has been focused on the detailed study of quaternary chalcogenide compounds related to the chalcopyrite compounds, particularly AgInSe2, which has emerged as a leading material for the preparation of photovoltaic devices due to their potential applications in solar cell technology. Aims: This work focuses on synthesis, chemical analysis, thermal study, magnetism measurement, and crystal structural characterization of the quaternary semiconductor Ag2FeGeSe4, an essential member of the family I2-II-IV-VI4. Methods: This material was synthesized by the melt and anneal technique. The chemical analysis was carried out by scanning electron microscopy (SEM) and differential thermal analysis (DTA). Magnetic susceptibility () as a function of temperature and magnetization as a function of the magnetic field were also performed, and crystal structure analysis was made employing the Rietveld method with powder X-ray diffraction data. Results and Discussion: The preparation confirms the formation of the quaternary compound with stoichiometric 2:1:1:4 according to the chemical analysis. This quaternary compound melt at 1015 K, and show an antiferromagnetic behavior with Neel temperature TN of 240 K. The Debye temperature (D) estimated for this compound was 194 K. The quaternary chalcogenide compound Ag2FeGeSe4 crystallizes in the orthorhombic space group Pmn21, Z = 4, with unit cell parameters: a = 7.6478(1) Å, b = 6.5071(1) Å, c = 6.4260(1) Å, and V = 319.79(1) Å3, in a wurtzite-stannite arrangement with a Cu2CdGeS4-type structure, which is characterized by a three-dimensional arrangement of slightly distorted AgSe4, FeSe4, and GeSe4 tetrahedra connected by corners. In this structure, each Se atom is coordinated by four cations located at the corners of a slightly distorted tetrahedron, and each cation is tetrahedrally bonded to four anions. Conclusions: The melt and anneal method remains effective for preparing compounds chalcogenides as the quaternary Ag2FeGeSe4, a new member of I2-II-IV-VI4 family of semiconductors, which crystallizes in the non-centrosymmetric space group Pmn21 with diamond-like structure. The crystal structure information of this compound allows explaining their magnetic properties, which in combination with its semiconductor properties make this material a potential aspirant for different applications, mainly in solar cells.

Two lithium tricyanomethanide compounds: syntheses and single-crystal structure determination of LiK[C(CN)3]2 and Li[C(CN)3]·½ (H3C)2CO

2015 ◽  
Vol 70 (3) ◽  
pp. 191-196 ◽  
Author(s):  
Olaf Reckeweg ◽  
Francis J. DiSalvo
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Single Crystals ◽  
Structure Determination ◽  
Monoclinic Space Group ◽  
Orthorhombic Space Group ◽  
Space Group ◽  
Cell Parameters ◽  
New Compounds

AbstractThe new compounds LiK[C(CN)3]2 and Li[C(CN)3]·½ (H3C)2CO were synthesized and their crystal structures were determined. Li[C(CN)3]·½ (H3C)2CO crystallizes in the orthorhombic space group Ima2 (no. 46) with the cell parameters a=794.97(14), b=1165.1(2) and c=1485.4(3) pm, while LiK[C(CN)3]2 adopts the monoclinic space group P21/c (no. 14) with the cell parameters a=1265.7(2), b=1068.0(2) and c=778.36(12) pm and the angle β=95.775(7)°. Single crystals of K[C(CN)3] were also acquired, and the crystal structure was refined more precisely than before corroborating earlier results.

Crystal Structure of the New Compound NdFeSb3

2007 ◽  
Vol 353-358 ◽  
pp. 3043-3046 ◽  
Author(s):  
Ping Li Qin ◽  
Liang Qin Nong ◽  
Ji Liang Zhang ◽  
Hai Qing Qin ◽  
Jiang Ping Liao ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Powder Diffraction ◽  
Rietveld Method ◽  
Structure Type ◽  
Lattice Parameters ◽  
Orthorhombic Space Group ◽  
Space Group ◽  
X Ray

The crystal structure of a new compound NdFeSb3 has been determined by X-ray powder diffraction using the Rietveld method. The compound crystallizes in the orthorhombic, space group Pbcm (No.57) with the CeNiSb3 structure type and lattice parameters a=1.26828(2)nm, b=0.61666(2)nm, c=1.81867(4) nm, z=12 and Dcalc=7.917g/cm3.

Structure and Magnetic Properties of a Triply Oxygen. Bridged Dinuclear Ni(II) Complex

1996 ◽  
Vol 51 (8) ◽  
pp. 1132-1136 ◽  
Author(s):  
Yalcin Elerman ◽  
Mehmet Kabak ◽  
Ingrid Svoboda ◽  
Hartmut Fuess ◽  
Klaus Griesar ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Magnetic Properties ◽  
Magnetic Susceptibility ◽  
Dinuclear Complex ◽  
Temperature Dependent ◽  
Orthorhombic Space Group ◽  
Space Group ◽  
Oxygen Atoms

[Methylamino-(N,N′-1,3-propyl-disalicylaldiminato)-Ni(II)-bis-(N-methylsalicylaldiminato)- Ni(II)] was synthesized from the condensation of N,N′-1,3-propyl-disalicylaldimine, salicylaldehyde, methylaminohydrochloride, NaOH and Ni(CH3COO)2·H2O, and its crystal structure determined. [C34H37N5O4Ni2], orthorhombic, space group Pbca, a = 12.330( 1), b = 24.967(2), c = 20.616(2)Å, Z = 8. The dinuclear complex contains two octahedrally coordinated nickel atoms which are linked via three oxygen atoms with an average (Ni-O-Ni) angle of 87.2( 1)° and a Ni···Ni distance of 2.884(1)Å. The coordination is completed by three nitrogen atoms. The nickel(II) centers are ferromagnetically coupled (J = 11.5 cm-1) as derived from temperature-dependent magnetic susceptibility measurements in the range 5 - 280 K.

Crystal structure and topological affinities of magbasite, KBaFe3+Mg7Si8O22(OH)2F6: a trellis structure related to amphibole and carpholite

2014 ◽  
Vol 78 (1) ◽  
pp. 29-45 ◽  
Author(s):  
M. D. Welch ◽  
R. H. Mitchell ◽  
A. R. Kampf ◽  
A. R. Chakhmouradian ◽  
D. Smith ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Unit Cell ◽  
Unit Cell Parameters ◽  
Carbonatite Complex ◽  
Orthorhombic Space Group ◽  
Space Group ◽  
Cell Parameters ◽  
Structural Relations ◽  
Final Agreement

AbstractThe crystal structure of magbasite from the Eldor carbonatite complex, Quebec, Canada, has been determined and indicates that the currently accepted formula should be revised to KBaFe3+Mg7Si8O22(OH)2F6. Magbasite is orthorhombic, space group Cmme (Cmma), with unit-cell parameters a 18.9506(3) Å, b 22.5045(3) Å, c 5.2780(1) Å, V 2250.93(6) Å3 (Z = 4). The structure has been solved and refined to final agreement indices R1 = 0.026, wR2 = 0.052, GooF = 1.116 for a total of 2379 unique reflections, and is a new kind of trellis motif related to amphibole and carpholite topologies. An amphibole-like I-beam ‖(100) of edge-sharing octahedrally-coordinated M(1,2,3) sites, which are filled by Mg, is sandwiched between double-chains of SiO4 tetrahedra ‖c. This I-beam is connected to side-ribbons ‖(010) of edge-sharing (Mg,Fe2+)O4(OH,F)2 and Fe3+O4(OH)2 octahedra to form a tunnelled box or trellis structure very like that of carpholite, for which the I-beams are pyroxene-like. K occupies a tunnel site analogous to the A site of amphibole. Ba occupies a cavity site at the corners where the I-beam and side-ribbon meet, and corresponds to the A site of carpholite. The structural relations between magbasite and carpholite are discussed.

Preparation and crystal structure of SbV1.50InIII0.50(PO4)3 and (SbV0.50InIII0.50)P2O7

2008 ◽  
Vol 23 (3) ◽  
pp. 232-240
Author(s):  
Abderrahim Aatiq ◽  
Rachid Bakri ◽  
Aaron Richard Sakulich
Keyword(s):  
Crystal Structure ◽  
Solid State ◽  
Room Temperature ◽  
Rietveld Method ◽  
Monoclinic Space Group ◽  
Unit Cell Parameters ◽  
Orthorhombic System ◽  
Space Group ◽  
X Ray ◽  
Cell Parameters

Synthesis and structure of two phosphates belonging to the ternary Sb2O5–In2O3–P2O5 system are realized. Structures of SbV1.50InIII0.50(PO4)3 and (SbV0.50InIII0.50)P2O7 phases, obtained by solid state reaction in air at 950 °C, were determined at room temperature from X-ray powder diffraction using the Rietveld method. SbV1.50InIII0.50(PO4)3 have a monoclinic (space group P21/n) distortion of the Sc2(W O4)3-type framework. Its structure is constituted by corner-shared SbO6 or InO6 octahedra and PO4 tetrahedra. Monoclinic unit cell parameters are a=11.801(2) Å, b=8.623(1) Å, c=8.372(1) Å, and β=90.93(1)°. (Sb0.50In0.50)P2O7 is isotypic with (Sb0.50Fe0.50)P2O7 and crystallizes in orthorhombic system (space group Pna21) with a=7.9389(1) Å, b=16.0664(2) Å, and c=7.9777(1) Å. Its structure is built up from corner-shared SbO6 or InO6 octahedra and P2O7 groups (two group-types). Each P2O7 group shares its six vertices with three SbO6 and three InO6 octahedra, and each octahedron is connected to six P2O7 groups.

Crystal structure and powder X-ray diffraction data for new Tb3CuAl3Ge2 compound

2015 ◽  
Vol 30 (1) ◽  
pp. 63-66 ◽  
Author(s):  
Chao Zeng ◽  
Guoqiang Lin ◽  
Weijing Zeng ◽  
Wei He
Keyword(s):  
Crystal Structure ◽  
Rietveld Refinement ◽  
Diffraction Data ◽  
Rietveld Method ◽  
Unit Cell ◽  
Type Structure ◽  
X Ray Diffraction ◽  
Quaternary Compound ◽  
Space Group ◽  
X Ray

The crystal structure of new Tb3CuAl3Ge2 quaternary compound was studied by the Rietveld method from powder X-ray diffraction (XRD) data. The Tb3CuAl3Ge2 compound crystallized in the hexagonal Y3NiAl3Ge2-type structure with space group P-62m (no. 189) and lattice parameters a = 7.0041(2) Å, c = 4.1775(1) Å, V = 177.48 Å3. There is only one formula in each unit cell, Z = 1, and the density of Tb3CuAl3Ge2 is ρx = 7.1696 g cm−3. The reliability factors characterizing the Rietveld refinement results are Rp = 6.43%, Rwp = 8.65%, RB = 4.81%, and RF = 4.09%, respectively. The powder XRD data of Tb3CuAl3Ge2 were presented and the reliability of indexation is F30 = 120.9(0.0073, 34).

scholarly journals On the crystal structure of the ordered vacancy compound Cu3In5Te9

2019 ◽  
Vol 65 (4 Jul-Aug) ◽  
pp. 360 ◽  
Author(s):  
G. E. Delgado ◽  
C. Rincón ◽  
G. Marroquin
Keyword(s):  
Crystal Structure ◽  
Diffraction Data ◽  
Rietveld Method ◽  
Structural Models ◽  
Unit Cell ◽  
X Ray Diffraction ◽  
Unit Cell Parameters ◽  
Space Group ◽  
X Ray ◽  
Cell Parameters

The crystal structure of the ordered vacancy compound (OVC) Cu3In5Te9 was analyzed using powder X-ray diffraction data. Several structural models were derived from the structure of the Cu-poor Cu-In-Se compound b-Cu0.39In1.2Se2 by permuting the cations in the available site positions. The refinement of the best model by the Rietveld method in the tetragonal space group P2c (Nº 112), with unit cell parameters a = 6.1852(2) Å, c = 12.3633(9) Å, V = 472.98(4) Å3, led to Rp = 7.1 %, Rwp = 8.5 %, Rexp = 6.4 %, S = 1.3 for 162 independent reflections. This model has the following Wyckoff site atomic distribution: Cu1 in 2e (0,0,0); In1 in 2f (½,½,0), In2 in 2d (0,½,¼); Cu2-In3 in 2b (½,0,¼); in 2a (0,0,¼); Te in 8n (x,y,z).

The crystal structure of Cu2GeSe3 and the structure-types of the I2-IV-VI3 family of semiconducting compounds

2021 ◽  
Vol 77 (1) ◽  
pp. 158-167
Author(s):  
Analio Dugarte-Dugarte ◽  
Nahum Ramírez Pineda ◽  
Luis Nieves ◽  
José Antonio Henao ◽  
Graciela Díaz de Delgado ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Unit Cell ◽  
Monoclinic Space Group ◽  
Unit Cell Parameters ◽  
Orthorhombic Space Group ◽  
Initial Report ◽  
Space Group ◽  
Cell Parameters ◽  
Semiconducting Compounds ◽  
Bond Valence Model

Almost 50 years after the initial report, the crystal structure of Cu2GeSe3, a I2-IV-VI3 semiconductor, has been revised using modern single-crystal X-ray diffraction data. The structure of this material can be properly described in the monoclinic space group Cc (No. 9) with unit-cell parameters a = 6.7703 (4) Å, b = 11.8624 (5) Å, c = 6.7705 (4) Å, β = 108.512 (6)°, V = 515.62 (5) Å3, Z = 4, rather than in the orthorhombic space group Imm2 (No. 44) with unit-cell parameters a = 11.860 (3), b = 3.960 (1), c = 5.485 (2) Å, V = 257.61 Å3, Z = 2, as originally proposed [Parthé & Garín (1971). Monatsh. Chem. 102, 1197–1208]. Contrary to what was observed in the orthorhombic structure, the distortions of the tetrahedra in the monoclinic structure are consistent with the distortions expected from considerations derived from the bond valence model. A brief revision of the structures reported for the I2-IV-VI3 family of semiconducting compounds (I: Cu, Ag; IV: Si, Ge, Sn; and VI: S, Se, Te) is also presented.

scholarly journals Crystal structure and powder X-ray diffraction data of the super-paramagnetic compound CuFeInTe3

2021 ◽  
Vol 67 (2 Mar-Apr) ◽  
pp. 305
Author(s):  
G. E. Delgado ◽  
P. Grima-Gallardo ◽  
J. A. Aitken ◽  
H. Cabrera ◽  
J. Cisterna ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Rietveld Refinement ◽  
Diffraction Data ◽  
Rietveld Method ◽  
X Ray Diffraction ◽  
Unit Cell Parameters ◽  
Quaternary Compound ◽  
X Ray ◽  
Cell Parameters ◽  
Figures Of Merit

The crystal structure of the new CuFeInTe3 quaternary compound was studied by the Rietveld method from powder X-ray diffraction data. The CuFeInTe3 compound crystallize in the tetragonal CuFeInSe3-type structure with space group P2c (Nº 112), and unit cell parameters a = 6.1842(1) Å, c = 12.4163(2) Å, V = 474.85(1) Å3. The density of CuFeInTe3 is rx = 5.753 g cm−3. The reliability factors of the Rietveld refinement results are Rp= 5.5%, Rwp= 6.1%, Rexp= 4.7%, and S= 1.3. The powder XRD data of CuFeInTe3 are presented and the figures of merit of indexation are M20 = 79.4 and F30 = 43.3 (0.0045, 154).

scholarly journals Synthesis, structural characterization and differential thermal analysis of the quaternary compound Ag2MnSnS4

2018 ◽  
Vol 64 (3) ◽  
pp. 216 ◽  
Author(s):  
Gerzon E. Delgado ◽  
N. Sierralta ◽  
M. Quintero ◽  
E. Quintero ◽  
E. Moreno ◽  
...  
Keyword(s):  
Thermal Analysis ◽  
Differential Thermal Analysis ◽  
High Temperature ◽  
X Ray Diffraction ◽  
Orthorhombic Space Group ◽  
Quaternary Compound ◽  
Cell Parameters ◽  
Temperature Modification ◽  
Chalcogenide Compound ◽  
High Temperature Modification

The quaternary chalcogenide compound Ag2MnSnS4 belonging to the system I2-II-IV-VI4 and synthesized by the melt and anneal technique, was characterized by Rietveld refinement of the powder X-ray diffraction data and differential thermal analysis (DTA). It was found that nS4 crystallizes in the orthorhombic space group Pmn21, with unit cell parameters a = 8:1705(5) Å, b = 6:9413(5) Å, c = 6:6532(5) Å, and V = 377:33(5) Å3, in a wurtzite-stannite structure. The DTA indicates that this compound melts at 790°C and that the phase relations which occurs in the material would be: α ➝ α + α1 ➝ α1 ➝ α1 + β ➝ β ➝ 1 + L ➝ L, were α is the orthorhombic wurtzite-stannite Pmn21 structure; α1 is a high temperature modification; and β and β1 are the zinc-blende structure and its high-temperature modification, respectively. 

Sign in / Sign up

Export Citation Format

Share Document