SmPt2In2 – a new ternary indide with a Pt–In polyanionic framework

2021 ◽  
Vol 0 (0) ◽  
Author(s):  
Nazar Zaremba ◽  
Ihor Muts ◽  
Volodymyr Pavlyuk ◽  
Viktor Hlukhyy ◽  
Rainer Pöttgen ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Electronic Structure ◽  
Single Crystals ◽  
High Frequency ◽  
Electronic Structure Calculations ◽  
Structure Type ◽  
Argon Atmosphere ◽  
Crystal Chemical ◽  
X Ray ◽  
Structure Calculations

Abstract Single crystals of a new samarium platinum indide have been synthesized in a high-frequency furnace under flowing argon atmosphere. The crystal structure of SmPt2In2 was determined from single-crystal X-ray data (R1 = 0.0416 for 1049 F values and 63 variables). It belongs to the CePt2In2 structure type with the following crystallographic parameters: P21/m, mP20, Z = 4, a = 10.0561(8), b = 4.4214(2), c = 10.1946(8) Å, β = 116.492(5)°, V = 405.68(5) Å3. Physical properties were studied and the crystal chemical discussion is supported by electronic structure calculations.

Crystal structure characterization and electronic structure of a rare-earth-containing Zintl phase in the Yb–Al–Sb family: Yb3AlSb3

2021 ◽  
Vol 77 (6) ◽  
Author(s):  
Rongqing Shang ◽  
An T. Nguyen ◽  
Allan He ◽  
Susan M. Kauzlarich
Keyword(s):  
Crystal Structure ◽  
Electronic Structure ◽  
Rare Earth ◽  
Electronic Structure Calculations ◽  
Structure Characterization ◽  
Charge Balance ◽  
X Ray Diffraction ◽  
Zintl Phase ◽  
X Ray ◽  
Structure Calculations

A rare-earth-containing compound, ytterbium aluminium antimonide, Yb3AlSb3 (Ca3AlAs3-type structure), has been successfully synthesized within the Yb–Al–Sb system through flux methods. According to the Zintl formalism, this structure is nominally made up of (Yb2+)3[(Al1−)(1b – Sb2−)2(2b – Sb1−)], where 1b and 2b indicate 1-bonded and 2-bonded, respectively, and Al is treated as part of the covalent anionic network. The crystal structure features infinite corner-sharing AlSb4 tetrahedra, [AlSb2Sb2/2]6−, with Yb2+ cations residing between the tetrahedra to provide charge balance. Herein, the synthetic conditions, the crystal structure determined from single-crystal X-ray diffraction data, and electronic structure calculations are reported.

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.

Li20Mg6Cu13Al42: a new ordered quaternary superstructure to the icosahedral T-Mg32(Zn,Al)49 phase with fullerene-like Al60 cluster

2019 ◽  
Vol 75 (2) ◽  
pp. 168-174 ◽  
Author(s):  
Nazar Pavlyuk ◽  
Grygoriy Dmytriv ◽  
Volodymyr Pavlyuk ◽  
Helmut Ehrenberg
Keyword(s):  
Crystal Structure ◽  
Electronic Structure ◽  
Powder Diffraction ◽  
Quaternary System ◽  
Electronic Structure Calculations ◽  
Core Shell ◽  
X Ray ◽  
The Core ◽  
Icosahedral Clusters ◽  
Structure Calculations

The new quaternary aluminide Li20Mg6Cu13Al42 was synthesized from the elements in a sealed tantalum crucible. The crystal structure was studied by single crystal and confirmed by X-ray powder diffraction. Li20Mg6Cu13Al42 {cI162, Im{\overline 3}, a = 13.8451 (2), R[F 2 > 2σ(F 2)] = 0.023} crystallizes as an ordered version of Mg32(Al,Zn)49 and Li—Cu—X (X = Al, Ga, Si) periodic crystals containing icosahedral clusters. The Li20Mg6Cu13Al42 structure can also be described as three-shell icosahedral clusters of [CuAl12@Li20Cu12@Al60], enclosed inside a distorted triacontahedron. The electronic structure calculations were performed by means of the TB-LMTO-ASA program and confirm the core–shell packing of these clusters. The isostructural compound of Li20Mg6Cu13Ga42 was found in a Li–Mg–Cu–Ga quaternary system.

ErNi2.23Al2.77 and YbNi2.31Al2.69 – i3 superstructures of the CaCu5 type

2021 ◽  
Vol 0 (0) ◽  
Author(s):  
Nazar Zaremba ◽  
Ihor Muts ◽  
Volodymyr Pavlyuk ◽  
Viktor Hlukhyy ◽  
Rainer Pöttgen ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Single Crystal ◽  
Crystal Structures ◽  
Electronic Structure Calculations ◽  
Crystal Chemical ◽  
Muffle Furnace ◽  
Space Group ◽  
X Ray ◽  
Structure Calculations

Abstract The title compounds have been synthesized by reaction of the elements in sealed tantalum crucibles in a muffle furnace using special annealing sequences. The crystal structures of YbNi2.31Al2.69 (R1 = 0.0100 for 212 F 2 values and 18 variables) and for ErNi2.23Al2.77 (R1 = 0.0154 for 255 F 2 values and 18 variables) were refined from single crystal X-ray data. They belong to the YNi2Al3 type (i3 superstructure of CaCu5) with the following crystallographic parameters: space group P 6 / m m m $P6/mmm$ , Pearson’s symbol hP18, Z = 3, a = 8.2723(12), c = 4.0672(8) Å, V = 241.03(8) Å3 for YbNi2.31Al2.69 and a = 8.9109(13), c = 4.0669(8) Å, V = 279.66(8) Å3 for ErNi2.23Al2.77. The crystal chemical discussion is supported by electronic structure calculations.

LiBC3: a new borocarbide based on graphene and heterographene networks

2017 ◽  
Vol 73 (11) ◽  
pp. 984-989 ◽  
Author(s):  
Viktoria Milashius ◽  
Volodymyr Pavlyuk ◽  
Karolina Kluziak ◽  
Grygoriy Dmytriv ◽  
Helmut Ehrenberg
Keyword(s):  
Crystal Structure ◽  
Electronic Structure ◽  
Tight Binding ◽  
Lithium Ion ◽  
Electronic Structure Calculations ◽  
Structure Type ◽  
Coordination Polyhedra ◽  
Carbon Networks ◽  
Structure Calculations ◽  
Potential Use

Li–B–C alloys have attracted much interest because of their potential use in lithium-ion batteries and superconducting materials. The formation of the new compound LiBC3 [lithium boron tricarbide; own structure type, space group P\overline{6}m2, a = 2.5408 (3) Å and c = 7.5989 (9) Å] has been revealed and belongs to the graphite-like structure family. The crystal structure of LiBC3 presents hexagonal graphene carbon networks, lithium layers and heterographene B/C networks, alternating sequentially along the c axis. According to electronic structure calculations using the tight-binding linear muffin-tin orbital-atomic spheres approximations (TB–LMTO–ASA) method, strong covalent B—C and C—C interactions are established. The coordination polyhedra for the B and C atoms are trigonal prisms and for the Li atoms are hexagonal prisms.

Polymorphism and the influence of crystal structure on the luminescence of the opto-electronic material 4,4′-bis(9-carbazolyl)biphenyl

CrystEngComm ◽  
2014 ◽  
Vol 16 (33) ◽  
pp. 7621-7625 ◽  
Author(s):  
Cody J. Gleason ◽  
Jordan M. Cox ◽  
Ian M. Walton ◽  
Jason B. Benedict
Keyword(s):  
Crystal Structure ◽  
Electronic Structure ◽  
Electronic Material ◽  
Single Crystal ◽  
Charge Transport ◽  
Luminescent Properties ◽  
Electronic Structure Calculations ◽  
Electronic Charge ◽  
Single Crystal Structures ◽  
Structure Calculations

Single crystal structures, luminescent properties and electronic structure calculations of three polymorphs of the opto-electronic charge transport material 4,4′-bis(9-carbazolyl)biphenyl.

A new tetragonal structure type for Li2B2C

2015 ◽  
Vol 71 (1) ◽  
pp. 39-43 ◽  
Author(s):  
Volodymyr Pavlyuk ◽  
Viktoriya Milashys ◽  
Grygoriy Dmytriv ◽  
Helmut Ehrenberg
Keyword(s):  
Electronic Structure ◽  
Electronic Structure Calculations ◽  
Structure Type ◽  
Tetragonal Structure ◽  
Vertex Polyhedron ◽  
Coordination Polyhedra ◽  
Space Group ◽  
Nearest Neighbours ◽  
Structure Calculations ◽  
Lateral Facet

The ternary dilithium diboron carbide, Li2B2C (tetragonal, space groupP\overline{4}m2,tP10), crystallizes as a new structure type and consists of structural fragments which are typical for structures of elemental lithium and boron or binary borocarbide B13C2. The symmetries of the occupied sites are .m. and 2mm. for the B and C atoms, and \overline{4}m2 and 2mm. for the Li atoms. The coordination polyhedra around the Li atoms are cuboctahedra and 15-vertex distorted pseudo-Frank–Kasper polyhedra. The environment of the B atom is a ten-vertex polyhedron. The nearest neighbours of the C atom are two B atoms, and this group is surrounded by a deformed cuboctahedron with one centred lateral facet. Electronic structure calculations using the TB–LMTO–ASA method reveal strong B...C and B...B interactions.

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].

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