Introduction

Parthé, E.; Gelato, Louise; Chabot, B.; Penzo, Marinella; Cenzual, K.; Gladyshevskii, R.

doi:10.1007/978-3-662-02909-1_1

Cited by 20 publications

(4 citation statements)

References 6 publications

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“…From the crystallographic point of view, both structure types -Fe 2 P and NbRuB -are very similar and represent parent structures for a series of intergrowth structural layers [10] with different orientation of the six-fold rings of trigonal prisms. Similar behaviour was found for TmAlB 4 and YbAlB 4 compounds, where additional maxima in DED signalled a presence of the major YCrB 4 -type and the minor ThMoB 4 -type or vice…”

Section: Chemistry-a European Journalmentioning

confidence: 98%

Structural Complexity in the Apparently Simple Crystal Structure of Be₂Ru

Agnarelli

Prots

Ormeci

et al. 2023

Chemistry A European J

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The structural features of the hexagonal layered crystal structure of Be 2 Ru (a = 5.7508(3) Å, c = 3.0044(2) Å, space group P � 62m) were investigated by single crystal X-ray diffraction and transmission electron microscopy (TEM). The residual electron density and high-resolution TEM images show that the real structure can be described as an intergrowth of the main hexagonal matrix of the Fe 2 P type with minor orthorhombic inclusions of its stacking variants. Such atomic arrangement is stabilized by the charge transfer from Be to Ru and by a system of polar three-and four-atomic bonds involving both components. The calculated electronic density of states (DOS) of Be 2 Ru revealed, contrarily to typical intermetallic compounds, a pseudo gap (dip) in the vicinity of the Fermi level. The temperature dependence of the electrical resistivity of Be 2 Ru shows metal behaviour in agreement with the non-zero DOS at the Fermi level.

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Section: Chemistry-a European Journalmentioning

confidence: 98%

Structural Complexity in the Apparently Simple Crystal Structure of Be₂Ru

Agnarelli

Prots

Ormeci

et al. 2023

Chemistry A European J

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“… a Crystal structure data are standardized using the program Structure Tidy b R F 2 = Σ| F 0 2 – F c 2 |/Σ F 0 2 . c Anisotropic ( U ij ) atomic displacement parameters (Å 2 ). d Isotropic ( U iso ) atomic displacement parameters of partially occupied atomic sites in YPt x B 6–2 x and YbPt x B 6–2 x were constrained to the same values. …”

Section: Methodsmentioning

confidence: 99%

“… a Crystal structure data are standardized using the program Structure Tidy. 62 b R F 2 = Σ| F 0 2 – F c 2 |/Σ F 0 2 . c Anisotropic ( U ij ) atomic displacement parameters (Å 2 ).…”

Section: Methodsmentioning

confidence: 99%

Electronic and Structural Properties of MPt_xB_6–2x (M = Y, Yb): Structural Disorder in an Octahedral Boron Framework

Salamakha,

Sologub,

Stöger

et al. 2023

Inorg. Chem.

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Two new ternary platinum borides, YPt x B6–2x and YbPt x B6–2x , were obtained by argon-arc melting of the elements followed by annealing at 780 °C (750 °C). The structures of these compounds combine the fragments of CaB6- and AuCu3-type structures [space group Pm3̅m; x = 1.15, a = 4.0550(4) Å and x = 1.34, a = 4.0449(2) Å for YPt x B6–2x and YbPt x B6–2x , respectively; single-crystal X-ray diffraction]. Two possible variants of B/Pt ordering (space group P4/mmm) were created via a group-subgroup approach targeting the derived stoichiometry. The architecture of the type-I YPt x B6–2x structure model (a′ = a, b′ = b, c′ = c) combines the 4.82 boron nets alternating with the layers of Y and Pt; the type-II YPt x B6–2x structure model (a′ = 2a, b′ = 2b, c′ = c) exhibits columns of linked [B24] truncated cubes filled with Y running along the c axis. The striking features of both structural models are [B4Pt2] octahedra. The structural similarities with hitherto reported structures (YB2C2, M2Ni21B20, MNi21B20, and ErNiB4) were drawn supporting the verity of these models. A chemical bonding analysis for type-I and type-II YPt x B6–2x based on electron localization function distribution revealed a two-center interaction forming the 4.82 boron nets for type-I YPt x B6–2x and a covalent bonding within [B4Pt2] octahedra as well as a two-center interaction for B–B intraoctahedral bonds for type-II YPt x B6–2x . Analysis of Bader charges revealed the cationic character of the yttrium atoms. The interactions for nondistorted areas of the structures agree well with the bonding picture calculated for constituent building structures, YB6 and YPt3. Electronic structure calculations predict YPt x B6–2x to be a metal with the density of states of around N(E F) = 1 states eV–1 f.u.–1. The exploration of the Y–Pt–B system in the relevant concentration range elucidated the homogeneity field of YPt x B6–2x (0.90 ≤ x ≤ 1.40) and revealed the existence of three more ternary phases at 780 °C: YPt2B (space group P6222), YPt3B (space group P4mm), and YPt5B2 (space group C2/m).

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“…Standard (or conventional) settings 19 for crystal representations were designed to be such a complete invariant, which worked well in the 20th century while structural databases were relatively small. In 2024, near-duplicates can be computer-generated in huge numbers and all represented with very different cells and space groups despite being almost identical.…”

Section: Key Concepts For Identifying Near-duplicate Structuresmentioning

confidence: 99%

Continuous Invariant-Based Maps of the Cambridge Structural Database

Widdowson,

Kurlin

2024

Crystal Growth & Design

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The Cambridge Structural Database (CSD) played a key role in the recently established crystal isometry principle (CRISP). The CRISP says that any real periodic crystal is uniquely determined as a rigid structure by the geometry of its atomic centers without atomic types. Ignoring atomic types allows us to study all periodic crystals in a common space whose continuous nature is justified by the continuity of real-valued coordinates of atoms. Our previous work introduced structural descriptors pointwise distance distributions (PDD) that are invariant under isometry defined as a composition of translations, rotations, and reflections. The PDD invariants distinguished all nonduplicate periodic crystals in the CSD. This paper presents the first continuous maps of the CSD and its important subsets in invariant coordinates that have analytic formulas and physical interpretations. Any existing periodic crystal has a uniquely defined location on these geographic-style maps. Any newly discovered periodic crystals will appear on the same maps without disturbing the past materials.

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Introduction

Cited by 20 publications

References 6 publications

Structural Complexity in the Apparently Simple Crystal Structure of Be₂Ru

Structural Complexity in the Apparently Simple Crystal Structure of Be₂Ru

Electronic and Structural Properties of MPt_xB_6–2x (M = Y, Yb): Structural Disorder in an Octahedral Boron Framework

Continuous Invariant-Based Maps of the Cambridge Structural Database

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Introduction

Cited by 20 publications

References 6 publications

Structural Complexity in the Apparently Simple Crystal Structure of Be2Ru

Structural Complexity in the Apparently Simple Crystal Structure of Be2Ru

Electronic and Structural Properties of MPtxB6–2x (M = Y, Yb): Structural Disorder in an Octahedral Boron Framework

Continuous Invariant-Based Maps of the Cambridge Structural Database

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Product

Resources

About

Structural Complexity in the Apparently Simple Crystal Structure of Be₂Ru

Structural Complexity in the Apparently Simple Crystal Structure of Be₂Ru

Electronic and Structural Properties of MPt_xB_6–2x (M = Y, Yb): Structural Disorder in an Octahedral Boron Framework