Verbindungen an der Zintl-Grenze: Darstellung und Kristallstruktur von Na17Ga29ln 12 und K17In41 / Compounds at the zintl border: preparation and crystal structure of Na17Ga29ln 12 and K17In41

1994 ◽  
Vol 49 (6) ◽  
pp. 721-728 ◽  
Author(s):  
Gerhard Cordier ◽  
Volker Müller
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Structure Type ◽  
X Ray ◽  
Alkali Atoms ◽  
Ray Methods

Na17Ga29ln12 (a = 2178.5(5) pm, Fd3m, Z = 8, R = 0.081) and K17In41 (a = 2424.1(5) pm, Fd3m, Z = 8, R = 0.060) have been prepared from the elements and characterized by single crystal X -ray methods. Na17Ga29ln12 is a ternary variant of K17In41. The crystal structure of Na17Ga29ln12 contains Ga12 icosahedra (In 12 icosahedra in K17In41) and truncated In12 tetrahedra which are four-capped and centred by additional Ga atoms (In atoms in K17In41). The packing of icosahedra and truncated tetrahedra leads to interpenetrating Samson polyhedra. The Ga12 icosahedra (In12 icosahedra in K17In41) take the Cu positions of the MgCu2 type, the In12 clusters take the positions of the Mg atoms of this structure type. The alkali atoms in Na17Ga29In12 and K17In41 occupy the deltahedral faces of the icosahedra and form pentagonal dodecahedra

scholarly journals Redetermination of Sr2PdO3 from single-crystal X-ray data

2019 ◽  
Vol 75 (1) ◽  
pp. 30-32
Author(s):  
Gohil S. Thakur ◽  
Hans Reuter ◽  
Claudia Felser ◽  
Martin Jansen
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Diffraction Data ◽  
Structure Refinement ◽  
Structure Type ◽  
X Ray Diffraction ◽  
High Quality ◽  
X Ray ◽  
Cell Parameters ◽  
Anisotropic Displacement Parameters

The crystal structure redetermination of Sr2PdO3 (distrontium palladium trioxide) was carried out using high-quality single-crystal X-ray data. The Sr2PdO3 structure has been described previously in at least three reports [Wasel-Nielen & Hoppe (1970). Z. Anorg. Allg. Chem. 375, 209–213; Muller & Roy (1971). Adv. Chem. Ser. 98, 28–38; Nagata et al. (2002). J. Alloys Compd. 346, 50–56], all based on powder X-ray diffraction data. The current structure refinement of Sr2PdO3, as compared to previous powder data refinements, leads to more precise cell parameters and fractional coordinates, together with anisotropic displacement parameters for all sites. The compound is confirmed to have the orthorhombic Sr2CuO3 structure type (space group Immm) as reported previously. The structure consists of infinite chains of corner-sharing PdO4 plaquettes interspersed by SrII atoms. A brief comparison of Sr2PdO3 with the related K2NiF4 structure type is given.

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 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].

Notizen: Die Kristallstruktur von Rb2Ca(N3)4 · 4 H2O / The Crystal Structure of RB2Ca(N3)4 · 4 H2O

1988 ◽  
Vol 43 (4) ◽  
pp. 497-498
Author(s):  
Franz A. Mautner ◽  
Harald Krischner ◽  
Christoph Kratky
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Orthorhombic Space Group ◽  
Space Group ◽  
X Ray ◽  
Ray Methods

Abstract The crystal structure of Rb2Ca(N3)4 · 4H2O has been determined by single crystal X-ray methods. The compound is isotypic with K2Ca(N3)4 · 4 H2O and crystallizes in the orthorhombic space group Ccca, Z = 4, a = 1949.1(12) pm, b = 1099.5(3) pm, c - 622.2(1) pm.

Crystal structure of coalingite

1971 ◽  
Vol 38 (295) ◽  
pp. 286-294 ◽  
Author(s):  
J. Pastor-Rodriguez ◽  
H. F. W. Taylor
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Water Molecules ◽  
Structural Elements ◽  
Structural Element ◽  
X Ray ◽  
Octahedral Sites ◽  
Carbonate Ions ◽  
Disordered Layer ◽  
Ray Methods

SummaryThe crystal structure of coalingite (Mg10Fe2(OH)24(CO3)·2H2O) has been determined using single-crystal X-ray methods. The mineral is trigonal, with space group Rm, aH = 3·12, cH = 37·4 Å, Z = ½, and (0001) cleavage. The structure is of a layer type, and is based on a structural element about 12·5 Å thick in the c-direction and consisting of two brucite-like layers and one disordered layer containing carbonate ions and water molecules and resembling those in sjögrenite and pyroaurite. The unit cell comprises three of these structural elements stacked together in the c-direction. The Mg2+ and Fe3+ ions are randomly distributed among all the octahedral sites of the brucite-like layers. The structure closely resembles those of sjögrenite and pyroaurite, but has two brucite-like layers between each CO32−−H2O layer where these have one. There is a tendency to random interstratification, and the crystals appear to contain intergrown regions of brucite and of sjögrenite or pyroaurite. Coalingite-K probably has a similar structure, but with three brucite-like layers between each -H2O layer; its idealized formula is probably Mg16Fe2(OH)36(CO3).2H2O.

Kristall- und elektronische Struktur von LaAlSi2 / Crystal and Electronic Structure of LaAlSi2

2001 ◽  
Vol 56 (7) ◽  
pp. 620-625 ◽  
Author(s):  
Christian Kranenberg ◽  
Dirk Johrendt ◽  
Albrecht Mewis ◽  
Winfried Kockelmann
Keyword(s):  
Crystal Structure ◽  
Electronic Structure ◽  
Neutron Diffraction ◽  
Structure Type ◽  
X Ray ◽  
Arc Melting ◽  
Band Structure Calculations ◽  
Ray Methods ◽  
Structure Calculations ◽  
Crystal And Electronic Structure

Abstract LaAlSi2 (a = 4.196(2), c = 11.437(7) Å; P3̄ml; Z = 2) was synthesized by arc-melting of preheated mixtures of the elements. The compound was investigated by means of X-ray methods and by neutron diffraction. The crystal structure can be described as a stacking variant of two different segments. The first one corresponds to the CaAl2Si2 structure type (LaAl2Si2), the second one with the A1B2 structure type (LaSi2). The segments are stacked along [001]. The electronic structure of the compound is discussed on the basis of LMTO band structure calculations.

Synthese, Struktur und thermisches Verhalten von Thiophosphorsäuretriamid SP(NH2)3 [1] / Synthesis, Structure, and Thermal Behaviour of Phosphorothionic Triamide SP(ΝΗ2)3 [1]

1989 ◽  
Vol 44 (8) ◽  
pp. 942-945 ◽  
Author(s):  
Wolfgang Schnick
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Thermal Properties ◽  
Single Crystal ◽  
Melting Temperature ◽  
Intermolecular Hydrogen Bonding ◽  
X Ray ◽  
Hydrogen Bonding Interactions ◽  
Ray Methods ◽  
Single Bonds

Phosphorothionic triamide SP(NH2)3 is obtained by slow addition of SPCl3 dissolved in dry CH2Cl2 to a satured solution of NH3 in CH2Cl2 at —50°C. Ammonium chloride is removed from the resulting precipitate by treatment with HNEt2 followed by extraction with CH2Cl2. Coarse crystalline SP(NH2)3 is obtained after recrystallization from dry methanol. The crystal structure of SP(NH2)3 has been determined by single crystal X-ray methods (Pbca; a = 922.3(1), b = 953.8(1), c = 1058.4(2) pm, Z = 8). In the crystals the molecules show non-crystallographic point symmetry C8. The P—S bond (195.4(1) pm) is slightly longer than in SPCl3. From P—N bond lengths of about 166 pm a significant electrostatic strengthening of the P—N single bonds is assumed. Weak intermolecular hydrogen bonding interactions (N —H · · · N ≥ 329.5 pm; N — H · · · S ≥ 348.3 pm) are observed.Investigation of thermal properties shows a melting temperature of 115°C for SP(NH2)3. According to combined DTA/TG and MS investigations above this temperature the compound decomposes by evolution of H2S and NH3 to yield amorphous phosphorus(V)nitride.

The crystal structure of bicchulite, Ca2[Al2SiO6](OH)2

1977 ◽  
Vol 146 (1-3) ◽  
Author(s):  
Kurt Sahl ◽  
Niranjan Deb Chatterjee
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
X Ray ◽  
Ray Methods

AbstractThe crystal structure of synthetic bicchulite was determined with single-crystal x-ray methods (

scholarly journals The caesium phosphates Cs3(H1.5PO4)2(H2O)2, Cs3(H1.5PO4)2, Cs4P2O7(H2O)4, and CsPO3

2020 ◽  
Vol 151 (9) ◽  
pp. 1317-1328
Author(s):  
Matthias Weil ◽  
Berthold Stöger
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Single Crystal ◽  
Diffraction Data ◽  
Room Temperature ◽  
Structure Type ◽  
Solid State Reactions ◽  
X Ray Diffraction ◽  
Hydrogen Phosphate ◽  
X Ray

Abstract The caesium phosphates Cs3(H1.5PO4)2(H2O)2 and Cs3(H1.5PO4)2 were obtained from aqueous solutions, and Cs4P2O7(H2O)4 and CsPO3 from solid state reactions, respectively. Cs3(H1.5PO4)2, Cs4P2O7(H2O)4, and CsPO3 were fully structurally characterized for the first time on basis of single-crystal X-ray diffraction data recorded at − 173 °C. Monoclinic Cs3(H1.5PO4)2 (Z = 2, C2/m) represents a new structure type and comprises hydrogen phosphate groups involved in the formation of a strong non-symmetrical hydrogen bond (accompanied by a disordered H atom over a twofold rotation axis) and a very strong symmetric hydrogen bond (with the H atom situated on an inversion centre) with symmetry-related neighbouring anions. Triclinic Cs4P2O7(H2O)4 (Z = 2, P$$\bar{1}$$ 1 ¯ ) crystallizes also in a new structure type and is represented by a diphosphate group with a P–O–P bridging angle of 128.5°. Although H atoms of the water molecules were not modelled, O···O distances point to hydrogen bonds of medium strengths in the crystal structure. CsPO3 is monoclinic (Z = 4, P21/n) and belongs to the family of catena-polyphosphates (MPO3)n with a repetition period of 2. It is isotypic with the room-temperature modification of RbPO3. The crystal structure of Cs3(H1.5PO4)2(H2O)2 was re-evaluated on the basis of single-crystal X-ray diffraction data at − 173 °C, revealing that two adjacent hydrogen phosphate anions are connected by a very strong and non-symmetrical hydrogen bond, in contrast to the previously described symmetrical bonding situation derived from room temperature X-ray diffraction data. In the four title crystal structures, coordination numbers of the caesium cations range from 7 to 12. Graphic abstract

Kristallstruktur und Schwingungsspektren von Li5CrCl8 / Crystal Structure and Vibrational Spectra of Li5CrCl8

1992 ◽  
Vol 47 (12) ◽  
pp. 1687-1692 ◽  
Author(s):  
Heinz Dieter Lutz ◽  
Peter Kuske ◽  
Arno Pfitzner ◽  
Hermann-Josef Steiner
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Vibrational Spectra ◽  
Title Compound ◽  
Structure Type ◽  
The Novel ◽  
X Ray ◽  
Symmetry Coordinates ◽  
Unknown Structure ◽  
Ir And Raman

The crystal structure of the novel pink Li5CrCl8 oC28 has been determined by both single crystal X-ray and neutron powder studies. The title compound crystallizes in a hitherto unknown structure type (space group C mmm, Z = 2). The final R values are R = 3.4% (715 independent reflections with I > 3aI) and Rwp = 11.5%, respectively (a = 1019.79(3), b = 723.94(2) and c = 726.16(3) pm). The structure consists of edge-connected Li(l)Cl6 and alternating edge-connected Li(2)Cl6 and CrCl6 octahedra, respectively. It is related to the NaCl super structure SnMn2S4 type. IR and Raman spectra as well as symmetry coordinates are given and discussed in terms of CrCl6 and LiCl6 breathing modes.

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