scholarly journals Redetermination of the crystal structure of β-zinc molybdate from single-crystal X-ray diffraction data

2015 ◽  
Vol 71 (7) ◽  
pp. i6-i7 ◽  
Author(s):  
Olfa Mtioui-Sghaier ◽  
Rafael Mendoza-Meroño ◽  
Lilia Ktari ◽  
Mohamed Dammak ◽  
Santiago García-Granda
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Diffraction Data ◽  
Point Group ◽  
Structure Type ◽  
Group Symmetry ◽  
X Ray Diffraction ◽  
X Ray ◽  
Bond Lengths ◽  
Anisotropic Displacement Parameters

The crystal structure of the β-polymorph of ZnMoO4was re-determined on the basis of single-crystal X-ray diffraction data. In comparison with previous powder X-ray diffraction studies [Katikaneani & Arunachalam (2005).Eur. J. Inorg. Chem. pp. 3080–3087; Cavalcanteet al.(2013).Polyhedron,54, 13–25], all atoms were refined with anisotropic displacement parameters, leading to a higher precision with respect to bond lengths and angles. β-ZnMoO4adopts the wolframite structure type and is composed of distorted ZnO6and MoO6octahedra, both with point group symmetry 2. The distortion of the octahedra is reflected by variation of bond lengths and angles from 2.002 (3)–2.274 (4) Å, 80.63 (11)–108.8 (2)° for equatorial and 158.4 (2)– 162.81 (14)° for axial angles (ZnO6), and of 1.769 (3)–2.171 (3) Å, 73.39 (16)–104.7 (2), 150.8 (2)–164.89 (15)° (MoO6), respectively. In the crystal structure, the same type ofMO6octahedra share edges to built up zigzag chains extending parallel to [001]. The two types of chains are condensed by common vertices into a framework structure. The crystal structure can alternatively be described as derived from a distorted hexagonally closed packed arrangement of the O atoms, with Zn and Mo in half of the octahedral voids.

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 Redetermination of the crystal structure of caesium tetrafluoridobromate(III) from single-crystal X-ray diffraction data

IUCrData ◽  
2020 ◽  
Vol 5 (1) ◽  
Author(s):  
Artem V. Malin ◽  
Sergei I. Ivlev ◽  
Roman V. Ostvald ◽  
Florian Kraus
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Diffraction Data ◽  
Point Group ◽  
Group Symmetry ◽  
Site Symmetry ◽  
X Ray Diffraction ◽  
Cation Site ◽  
X Ray ◽  
Square Planar

Caesium tetrafluoridobromate(III), CsBrF4, was crystallized in form of small blocks by melting and recrystallization. The crystal structure of CsBrF4 was redetermined from single-crystal X-ray diffraction data. In comparison with a previous study based on powder X-ray diffraction data [Ivlev et al. (2013). Z. Anorg. Allg. Chem. 639, 2846–2850], bond lengths and angles were determined with higher precision, and all atoms were refined with anisotropic displacement parameters. It was confirmed that the structure of CsBrF4 contains two square-planar [BrF4]− anions each with point group symmetry mmm, and a caesium cation (site symmetry mm2) that is coordinated by twelve fluorine atoms, forming an anticuboctahedron. CsBrF4 is isotypic with CsAuF4.

scholarly journals Redetermination of Mg2B25 based on single-crystal X-ray data

2012 ◽  
Vol 68 (6) ◽  
pp. i50-i50 ◽  
Author(s):  
Luca Bindi ◽  
Alessandro Figini Albisetti ◽  
Giovanni Giunchi ◽  
Luciana Malpezzi ◽  
Norberto Masciocchi
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Diffraction Data ◽  
Structural Model ◽  
Structure Type ◽  
Site Symmetry ◽  
Metal Boride ◽  
X Ray Diffraction ◽  
X Ray ◽  
Anisotropic Displacement Parameters

The crystal structure of Mg2B25, dimagnesium pentaeicosaboride, was reexamined from single-crystal X-ray diffraction data. The structural model previously reported on the basis of powder X-ray diffraction data [Giunchi et al. (2006). Solid State Sci. 8, 1202–1208] has been confirmed, although a much higher precision refinement was achieved, leading to much smaller standard uncertainties on bond lengths and refined occupancy factors. Moreover, all atoms were refined with anisotropic displacement parameters. Mg2B25 crystallizes in the β-boron structure type and is isostructural with other rhombohedral compounds of the boron-rich metal boride family. Magnesium atoms are found in interstitial sites on special positions (two with site symmetry .m, one with .2 and one with 3m), all with partial occupancies.

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].

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

scholarly journals Diterbium heptanickel: a crystal structure redetermination

2014 ◽  
Vol 70 (8) ◽  
pp. i42-i42
Author(s):  
Volodymyr Levytskyy ◽  
Volodymyr Babizhetskyy ◽  
Bohdan Kotur ◽  
Volodymyr Smetana
Keyword(s):  
Crystal Structure ◽  
Diffraction Data ◽  
Title Compound ◽  
Stoichiometric Composition ◽  
Structure Type ◽  
Asymmetric Unit ◽  
X Ray Diffraction ◽  
Coordination Polyhedra ◽  
X Ray ◽  
Anisotropic Displacement Parameters

The crystal structure of the title compound, Tb2Ni7, was redetermined from single-crystal X-ray diffraction data. In comparison with previous studies based on powder X-ray diffraction data [Lemaireet al.(1967).C. R. Acad. Sci. Ser. B,265, 1280–1282; Lemaire & Paccard (1969).Bull. Soc. Fr. Mineral. Cristallogr.92, 9–16; Buschow & van der Goot (1970).J. Less-Common Met.22, 419–428], the present redetermination affords refined coordinates and anisotropic displacement parameters for all atoms. A partial occupation for one Tb atom results in the non-stoichiometric composition Tb1.962 (4)Ni7. The title compound adopts the Ce2Ni7structure type and can also be derived from the CaCu5structure type as an intergrowth structure. The asymmetric unit contains two Tb sites (both site symmetries 3m.) and five Ni sites (.m.,mm2, 3m., 3m., -3m.). The two different coordination polyhedra of Tb are a Frank–Kasper polyhedron formed by four Tb and 12 Ni atoms and a pseudo Frank–Kasper polyhedron formed by two Tb and 18 Ni atoms. The four different coordination polyhedra of Ni are Frank–Kasper icosahedra formed by five Tb and seven Ni atoms, four Tb and eight Ni atoms, three Tb and nine Ni atoms, and six Tb and six Ni atoms, respectively.

scholarly journals Nitrosonium tetrafluoridoborate, NOBF4

IUCrData ◽  
2021 ◽  
Vol 6 (11) ◽  
Author(s):  
Matic Lozinšek
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Diffraction Data ◽  
Structure Type ◽  
X Ray Diffraction ◽  
X Ray ◽  
Cationic Disorder

The crystal structure of oxidonitrogen(1+) tetrafluoridoborate (nitrosonium tetrafluoridoborate), NO+BF4 −, was refined on the basis of single-crystal X-ray diffraction data at 150 K. The compound crystallizes in the baryte structure type with orthorhombic Pnma symmetry. The crystal structure exhibits cationic disorder with equal occupation of N and O atoms at the same site.

scholarly journals Pirquitasite, Ag2ZnSnS4

2013 ◽  
Vol 69 (2) ◽  
pp. i8-i9 ◽  
Author(s):  
Benjamin N. Schumer ◽  
Robert T. Downs ◽  
Kenneth J. Domanik ◽  
Marcelo B Andrade ◽  
Marcus J. Origlieri
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
General Formula ◽  
Diffraction Data ◽  
The Other ◽  
Tetragonal Symmetry ◽  
X Ray Diffraction ◽  
X Ray ◽  
Anisotropic Displacement Parameters

Pirquitasite, ideally Ag2ZnSnS4(disilver zinc tin tetrasulfide), exhibits tetragonal symmetry and is a member of the stannite group that has the general formulaA2BCX4, withA= Ag, Cu;B= Zn, Cd, Fe, Cu, Hg;C= Sn, Ge, Sb, As; andX= S, Se. In this study, single-crystal X-ray diffraction data are used to determine the structure of pirquitasite from a twinned crystal from the type locality, the Pirquitas deposit, Jujuy Province, Argentina, with anisotropic displacement parameters for all atoms, and a measured composition of (Ag1.87Cu0.13)(Zn0.61Fe0.36Cd0.03)SnS4. One Ag atom is located on Wyckoff site Wyckoff 2a(symmetry -4..), the other Ag atom is statistically disordered with minor amounts of Cu and is located on 2c(-4..), the (Zn, Fe, Cd) site on 2d(-4..), Sn on 2b(-4..), and S on general site 8g. This is the first determination of the crystal structure of pirquitasite, and our data indicate that the space group of pirquitasite isI-4, rather thanI-42mas previously suggested. The structure was refined under consideration of twinning by inversion [twin ratio of the components 0.91 (6):0.09 (6)].

scholarly journals Redetermination of the crystal structure of K[BrF4] from single-crystal X-ray diffraction data

IUCrData ◽  
2018 ◽  
Vol 3 (5) ◽  
Author(s):  
Sergei I. Ivlev ◽  
Florian Kraus
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Single Crystals ◽  
Diffraction Data ◽  
Potassium Cation ◽  
X Ray Diffraction ◽  
X Ray ◽  
Square Planar ◽  
Anisotropic Displacement Parameters ◽  
Current Report

Single crystals of K[BrF4], potassium tetrafluoridobromate(III), were grown from a solution of KHF2 in bromine trifluoride. The current report is the first refinement of the crystal structure of K[BrF4] using single-crystal X-ray diffraction data. In comparison with previous refinements from powder data, the fractional coordinates of the F atom were determined with higher precision, and anisotropic displacement parameters were refined for all atoms. The structure contains square-planar [BrF4]− anions. The coordination polyhedron of the potassium cation is a square antiprism.

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