ScPtP und LaPtP – Zwei Phosphide mit ,,inverser“ TiNiSi-Struktur / ScPtP and LaPtP – Two Phosphides with “Inverse” TiNiSi-Type Structure

2007 ◽  
Vol 62 (9) ◽  
pp. 1153-1156 ◽  
Author(s):  
Anette Imre ◽  
Albrecht Mewis
Keyword(s):  
Single Crystal ◽  
Single Crystals ◽  
Crystal Structures ◽  
Type Structure ◽  
X Ray Diffraction ◽  
X Ray ◽  
Molten Lead ◽  
Trigonal Prisms

Single crystals of ScPtP (orthorhombic, a = 6.437(1), b = 4.291(1), c = 7.550(2) Å ) were grown by reaction of the elements in molten lead (1000 °C), whereas LaPtP (orthorhombic, a = 7.268(1), b = 4.532(1), c = 7.864(2) Å ) was prepared by heating mixtures of the elements at 900 °C. Both phosphides were investigated by single crystal X-ray diffraction. Their crystal structures belong to the TiNiSi-type (Pnma; Z = 4), but the positions of the Ni and Si atoms are exchanged. Therefore the Pt atoms are located in the centers of trigonal prisms and the P atoms are coordinated by four Pt atoms in the shape of distorted tetrahedra.

Chains of Condensed RuSm6/2 Octahedra in Sm3RuMg7 – A Ternary Ordered Version of the Ti6Sn5 Type

2011 ◽  
Vol 66 (6) ◽  
pp. 565-569 ◽  
Author(s):  
Stefan Linsinger ◽  
Rainer Pöttgen
Keyword(s):  
Intermetallic Compound ◽  
Single Crystal ◽  
Single Crystals ◽  
Polycrystalline Sample ◽  
Induction Melting ◽  
X Ray Diffraction ◽  
Slow Cooling ◽  
X Ray ◽  
Distorted Octahedral ◽  
Trigonal Prisms

The magnesium-rich intermetallic compound Sm3RuMg7 was synthesized by induction melting of the elements. Single crystals were grown by slow cooling of the polycrystalline sample. The structure was characterized by powder and single-crystal X-ray diffraction: ordered Ti6Sn5 type, P63/mmc, Z = 2, a = 1034.1(2), c = 611.3(1) pm, wR2 = 0.0216, 399 F2 values and 19 parameters. The ruthenium atoms have slightly distorted octahedral samarium coordination. These RuSm6/2 octahedra (Ru-Sm 279 pm) are condensed via common faces leading to chains in the c direction which are arranged in the form of a hexagonal rod packing. Between these rods the Mg2 atoms build chains of face-sharing trigonal prisms. Alternately these prisms are centered by Mg3 or capped by Mg1 atoms on the rectangular faces. Within the magnesium substructure the Mg-Mg distances range from 303 to 335 pm. The Mg3 site shows slight mixing with samarium, leading to the composition Sm3.16RuMg6.84 for the investigated crystal. The compounds RE3RuMg7 (RE = Gd, Tb) are isotypic.

Orthoborate Halides with the Formula (M+II)5(BO3)3X: Syntheses, Crystal Structures and Raman Spectra of Eu5(BO3)3Cl and Ba5(BO3)3X (X = Cl, Br)

2011 ◽  
Vol 66 (4) ◽  
pp. 359-365 ◽  
Author(s):  
Olaf Reckeweg ◽  
Armin Schulz ◽  
Francis J. DiSalvo
Keyword(s):  
Single Crystal ◽  
Single Crystals ◽  
Crystal Structures ◽  
Raman Spectra ◽  
Direct Synthesis ◽  
X Ray Diffraction ◽  
Orthorhombic Space Group ◽  
Space Group ◽  
X Ray ◽  
Incremental Volume

Single crystals of Eu5(BO3)3Cl were obtained by serendipity by reacting Eu2O3 and Mg with B2O3 at 1300 K in the presence of an NaCl melt for 13 h in silica-jacketed Nb ampoules. Ba5(BO3)3X (X = Cl, Br) crystals were formed by direct synthesis from appropriate amounts of Ba(OH)2, H3BO3 and the respective barium halide (hydrate) in alumina crucibles kept in the open atmosphere at 1300 K for 13 h. The crystal structures of the title compounds were determined with single-crystal X-ray diffraction. All compounds crystallize isotypically to Sr5(BO3)3Cl in the orthorhombic space group C2221 (no. 20, Z = 4) with the lattice parameters a = 1000.34(7), b = 1419.00(9), c = 739.48(5) pm for Eu5(BO3)3Cl, a = 1045.49(5), b = 1487.89(8), c = 787.01(4) pm for Ba5(BO3)3Cl, and a = 1048.76(7), b = 1481.13(9) and c = 801.22(5) pm for Ba5(BO3)3Br. The Raman spectra of all compounds were acquired and are presented and compared to literature data. The incremental volume of the orthoborate (BO3)3− anion has been determined and is compared to the Biltz volume

The Stannides EuPdSn and EuPtSn

1996 ◽  
Vol 51 (6) ◽  
pp. 806-810 ◽  
Author(s):  
Rainer Pöttgen
Keyword(s):  
Single Crystal ◽  
Single Crystals ◽  
Crystal Chemistry ◽  
Three Dimensional ◽  
Type Structure ◽  
X Ray Diffraction ◽  
Space Group ◽  
X Ray

Abstract EuPdSn and EuPtSn were prepared from the elements in tantalum tubes at 1070 K and investigated by X-ray diffraction on both powder as well as single crystals. They crystallize with the TiNiSi type structure of space group Pnma and with Z = 4 formula units per cell. Both structures were refined from single-crystal diffractometer data: a = 751.24(9), b = 469.15(6), c = 804.31(9) pm, V = 0.2835(1) nm3 for EuPdSn, and a = 753.38(7), b = 467.72(4), c = 793.08(7) pm, V = 0.2795(1) nnr for EuPtSn. The structures consist of three-dimensional [PdSn] and [PtSn] polyanionic networks in which the europium atoms are embedded. The crystal chemistry of these stannides is briefly discussed

scholarly journals Crystal structures of cristobalite-type and coesite-type PON redetermined on the basis of single-crystal X-ray diffraction data

2015 ◽  
Vol 71 (11) ◽  
pp. 1325-1327 ◽  
Author(s):  
Maxim Bykov ◽  
Elena Bykova ◽  
Vadim Dyadkin ◽  
Dominik Baumann ◽  
Wolfgang Schnick ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Single Crystals ◽  
Crystal Structures ◽  
Rotation Axis ◽  
Asymmetric Unit ◽  
X Ray Diffraction ◽  
X Ray ◽  
Structure Determinations ◽  
Anisotropic Displacement Parameters

Hitherto, phosphorus oxonitride (PON) could not be obtained in the form of single crystals and only powder diffraction experiments were feasible for structure studies. In the present work we have synthesized two polymorphs of phosphorus oxonitride, cristobalite-type (cri-PON) and coesite-type (coe-PON), in the form of single crystals and reinvestigated their crystal structures by means of in house and synchrotron single-crystal X-ray diffraction. The crystal structures ofcri-PON andcoe-PON are built from PO2N2tetrahedral units, each with a statistical distribution of oxygen and nitrogen atoms. The crystal structure of thecoe-PON phase has the space groupC2/cwith seven atomic sites in the asymmetric unit [two P and three (N,O) sites on general positions, one (N,O) site on an inversion centre and one (N,O) site on a twofold rotation axis], while thecri-PON phase possesses tetragonalI-42dsymmetry with two independent atoms in the asymmetric unit [the P atom on a fourfold inversion axis and the (N,O) site on a twofold rotation axis]. In comparison with previous structure determinations from powder data, all atoms were refined with anisotropic displacement parameters, leading to higher precision in terms of bond lengths and angles.

Ternary Indides LnRhIn2 (Ln = La, Ce, Pr, Nd, Sm) with MgCuAl2 Type Structure

2002 ◽  
Vol 57 (7) ◽  
pp. 798-802 ◽  
Author(s):  
Vasyl’ I Zaremba ◽  
Vitaliy P Dubenskiy ◽  
Rainer Pöttgena
Keyword(s):  
Single Crystals ◽  
Three Dimensional ◽  
Argon Atmosphere ◽  
Type Structure ◽  
Subsequent Annealing ◽  
X Ray Diffraction ◽  
Interatomic Distances ◽  
X Ray ◽  
Arc Melting ◽  
Trigonal Prisms

The ternary indides LnRhIn2 (Ln = La, Ce, Pr, Nd, Sm) were synthesized by arc-melting of the elements under an argon atmosphere and subsequent annealing at 870 K. The samples have been investigated by X-ray diffraction on powders and single crystals: MgCuAl2 type, Cmcm, a = 448.2(1), b = 1025.7(1), c = 795.1(1) pm, wR2 = 0.0372, 228 F2 values, 16 variables for LaRhIn2, a = 446.0(1), b = 1017.3(2), c = 792.7(1) pm for CeRhIn2, a = 444.03(6), b = 1013.1(1), c = 792.5(1) pm for PrRhIn2, a = 442.49(5), b = 1012.7(1), c = 789.3(1) pm for NdRhIn2, and a = 438.1(1), b = 1009.3(1), c = 788.3(1) pm, wR2= 0.0414, 304 F2 values, 16 variables for SmRhIn2. Geometrical motifs of these structures are tricapped trigonal prisms around the rhodium atoms. The shortest interatomic distances were observed for the Rh-In contacts: 280-282 pm for LaRhIn2 and 276-279 pm for SmRhIn2. Together, the rhodium and indium atoms build a three-dimensional [RhIn2] polyanion in which the lanthanoid atoms fill distorted pentagonal channels. According to one short La-Rh (282 pm) and Sm-Rh (284 pm) distance one can assume strong bonding of the lanthanoid atoms to the polyanion.

Präparation und Kristallstrukturen von Rb8In11, K8Tl11 und Rb8Tl11sowie Bandstrukturrechnungen zu K8In11 / Preparation and Crystal Structures of Rb8In11, K8Tl11, and Rb8Tl11 Band Structure Calculations on K8In11

1993 ◽  
Vol 48 (6) ◽  
pp. 754-760 ◽  
Author(s):  
Wolfgang Blase ◽  
Gerhard Cordier ◽  
Volker Müller ◽  
Ulrich Häußermann ◽  
Reinhard Nesper ◽  
...  
Keyword(s):  
Band Structure ◽  
Single Crystal ◽  
Crystal Structures ◽  
Excess Electron ◽  
X Ray Diffraction ◽  
X Ray ◽  
Band Structure Calculations ◽  
Structure Calculations ◽  
Trigonal Prisms

The isotypic compounds K8In11, Rb8In11, K8Tl11, and Rb8Tl11 were prepared from the elements. The crystal structures were determined by single crystal X-ray diffraction methods. (K8In11: a = 1002.1(3), c = 5089.1(8) pm; Rb8In11: a = 1030.1(3), c = 5236.7(7) pm; Κ8Τl11: a = 999.1(3), c = 5084.8(7) pm; Rb8Tl11: a = 1028.0(3), c = 5230.5(7) pm, R3̄c, Z = 6). The crystal structures contain In11- and Tl11-clusters, respectively, of pentacapped trigonal prisms. Band structure calculations on K8In11 confirm an [In11]7-“anion”, with one excess electron per In11-cluster involved in alkalimetal-earthmetal bonding.

New Calcium Hydride Halides with Familiar Structures. Syntheses and Crystal Structures of Ca7H12Cl2 and Ca2H3Br

2010 ◽  
Vol 65 (4) ◽  
pp. 493-498 ◽  
Author(s):  
Olaf Reckeweg ◽  
Francis J. DiSalvo
Keyword(s):  
Single Crystal ◽  
Single Crystals ◽  
Crystal Structures ◽  
Lattice Parameters ◽  
Calcium Hydride ◽  
X Ray Diffraction ◽  
Space Group ◽  
X Ray ◽  
New Compounds

Single crystals of Ca7H12Cl2 and Ca2H3Br were obtained by reacting stoichiometric amounts of CaH2 and CaX2 (X = Cl, Br) at 1300 K in the presence of surplus Ca metal for 13 h in silicajacketed Nb ampoules. The crystal structures of the new compounds were determined by means of single-crystal X-ray diffraction. Ca7H12Cl2 crystallizes isotypical to Ba7Cl2F12 and Sr7H12Cl2 in the hexagonal space group P¯6 (no. 174) with the lattice parameters a = 936.51(8), c = 368.65(2) pm, while Ca2H3Br crystallizes in a stuffed anti-CdI2 structure isotypical to Ba2H3Cl and therefore adopts the space group P¯3m1 (no. 164) with the lattice parameters a = 391.37(6) and c = 697.04(13) pm. The structural results are corroborated by EUTAX calculations on the title compounds and the comparison of these results to those for CaH2, CaX2 and CaHX (X = Cl, Br). Similar calculations on the hypothetical compound “Ca7H12Br2” give a possible explanation for the preferred formation of the compound Ca2H3Br.

Syntheses and Crystal Structures of Sr7H12X2 (X = Cl, Br)

2008 ◽  
Vol 63 (5) ◽  
pp. 513-518 ◽  
Author(s):  
Olaf Reckeweg ◽  
Jay C. Molstad ◽  
Scott Levy ◽  
Constantin Hoch ◽  
Francis J. DiSalvo
Keyword(s):  
Stainless Steel ◽  
Single Crystal ◽  
Single Crystals ◽  
Crystal Structures ◽  
X Ray Diffraction ◽  
Space Group ◽  
X Ray ◽  
The Difference ◽  
Difference Fourier ◽  
New Compounds

Dichroic, pink to blue single crystals of Sr7H12Cl2 and Sr7H12Br2 were obtained by reacting Sr with SrX2 or NaX and NaNH2 or NH4X (X = Cl, Br) as hydrogen sources in a Na melt at 900 °C for 12 h in silica-jacketed stainless-steel or Ta ampoules. The crystal structures of the new compounds were determined by means of single crystal X-ray diffraction. Both title compounds crystallize isotypically to Ba7Cl2F12 in the hexagonal space group P6̅ (no. 174) with the lattice parameters a = 998.06(3), c = 392.84(3) pm for Sr7H12Cl2 and a = 1004.62(3), c = 399.68(3) pm for Sr7H12Br2. The hydride positions taken from the difference Fourier map agree with those of the fluorides of the isotypic compound Ba7F12Cl12. The validity of our structural results is corroborated by EUTAX calculations and the comparison to SrH2, SrX2 and SrHX.

Tuning the crystal structures of metal-tetraphenylporphines via a magnetic field

2018 ◽  
Vol 42 (15) ◽  
pp. 12570-12575 ◽  
Author(s):  
Chen Chen ◽  
Xiao-Tong He ◽  
Dan-Li Hong ◽  
Jing-Wen Wang ◽  
Yang-Hui Luo ◽  
...  
Keyword(s):  
Magnetic Field ◽  
Magnetic Fields ◽  
Single Crystal ◽  
Single Crystals ◽  
Crystal Structures ◽  
Surface Analysis ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
X Ray Diffraction ◽  
X Ray

In this work, two new single crystals of copper-tetraphenylporphine (Cu-TPP) (crystals 2 and 3), which were induced by external magnetic fields with strengths of 0.5 and 0.8 T, respectively, have been prepared and characterized by single-crystal X-ray diffraction and Hirshfeld surface analysis.

scholarly journals Growth of sillenite Bi12FeO20 single crystals: structural, thermal, optical, photocatalytic features and first principle calculations

2020 ◽  
Vol 10 (1) ◽  
Author(s):  
Durga Sankar Vavilapalli ◽  
Ambrose A. Melvin ◽  
F. Bellarmine ◽  
Ramanjaneyulu Mannam ◽  
Srihari Velaga ◽  
...  
Keyword(s):  
Single Crystal ◽  
Single Crystals ◽  
Photoelectron Spectroscopy ◽  
Diffraction Method ◽  
Lattice Parameter ◽  
First Principle ◽  
X Ray Diffraction ◽  
X Ray ◽  
First Principle Calculations ◽  
Photodegradation Efficiency

AbstractIdeal sillenite type Bi12FeO20 (BFO) micron sized single crystals have been successfully grown via inexpensive hydrothermal method. The refined single crystal X-ray diffraction data reveals cubic Bi12FeO20 structure with single crystal parameters. Occurrence of rare Fe4+ state is identified via X-ray photoelectron spectroscopy (XPS) and X-ray absorption spectroscopy (XAS). The lattice parameter (a) and corresponding molar volume (Vm) of Bi12FeO20 have been measured in the temperature range of 30–700 °C by the X-ray diffraction method. The thermal expansion coefficient (α) 3.93 × 10–5 K−1 was calculated from the measured values of the parameters. Electronic structure and density of states are investigated by first principle calculations. Photoelectrochemical measurements on single crystals with bandgap of 2 eV reveal significant photo response. The photoactivity of as grown crystals were further investigated by degrading organic effluents such as Methylene blue (MB) and Congo red (CR) under natural sunlight. BFO showed photodegradation efficiency about 74.23% and 32.10% for degrading MB and CR respectively. Interesting morphology and microstructure of pointed spearhead like BFO crystals provide a new insight in designing and synthesizing multifunctional single crystals.

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