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.

Li4Ge2B as a new derivative of the Mo2B5and Li5Sn2structure types

2016 ◽  
Vol 72 (7) ◽  
pp. 561-565 ◽  
Author(s):  
Volodymyr Pavlyuk ◽  
Wojciech Ciesielski ◽  
Beata Rozdzynska-Kielbik ◽  
Grygoriy Dmytriv ◽  
Helmut Ehrenberg
Keyword(s):  
Electronic Structure ◽  
Ternary System ◽  
Electrode Materials ◽  
Tight Binding ◽  
Lithium Ion ◽  
Electronic Structure Calculations ◽  
Structure Type ◽  
Space Group ◽  
Rhombic Dodecahedra ◽  
Structure Calculations

Binary and multicomponent intermetallic compounds based on lithium andp-elements of Groups III–V of the Periodic Table are useful as modern electrode materials in lithium-ion batteries. However, the interactions between the components in the Li–Ge–B ternary system have not been reported. The structure of tetralithium digermanium boride, Li4Ge2B, exhibits a new structure type, in the noncentrosymmetric space groupR3m, in which all the Li, Ge and B atoms occupy sites with 3msymmetry. The title structure is closely related to the Mo2B5and Li5Sn2structure types, which crystallize in the centrosymmetric space groupR\overline{3}m. All the atoms in the title structure are coordinated by rhombic dodecahedra (coordination number = 14), similar to the atoms in related structures. According to electronic structure calculations using the tight-binding–linear muffin-tin orbital–atomic spheres approximation (TB–LMTO–ASA) method, strong covalent Ge—Ge and Ge—B interactions were established.

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.

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.

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.

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.

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