# Crystal structures, bonding and electronic structures of α- and β-Ir<sub>2</sub>B<sub>3−<i>x</i></sub> compounds

https://mdr.nims.go.jp/datasets/71eef872-e491-4108-8694-e15b6b3d05fd

## File

- [MDR-Ir2B3-x_manuscript_8Jul24-1.docx](https://mdr.nims.go.jp/filesets/4e824c03-b279-4b65-9970-f1cdce4e73ad/download) ([Detail](https://mdr.nims.go.jp/filesets/4e824c03-b279-4b65-9970-f1cdce4e73ad.md))

## Id

71eef872-e491-4108-8694-e15b6b3d05fd

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2024-10-07T02:32:38.597652Z

## Updated at

2024-10-08T23:31:06.224023Z

## Published at

2024-10-08T23:31:06.278603Z

## Doi

https://doi.org/10.48505/nims.4817

## First published url

https://doi.org/10.1039/d4dt02095b

## Date published

2024-08-27

## Recorded date published

2024-10-1

## Resource type

journal_article

## Manuscript type

authors_original

## Collection



## Title

- title: Crystal structures, bonding and electronic structures of α- and β-Ir<sub>2</sub>B<sub>3−<i>x</i></sub>
    compounds
  title_type: original
  lang: en

## Description

- description: "Boron rich transition metal borides are known as potential candidates
    for hard and incompressible materials. Two structural modifications of compound
    from this category of alloys, α- and β-Ir2B3-x (formerly denoted as Ir4B5) have
    been synthesized. α-Ir2B3-x crystallizes in C2/m space group (x=0.54, a=10.5515(11)
    Å, b=2.8842(3) Å, c=6.0965(7) Å, β =91.121(9)º). The α-Ir2B3-x is built of corrugated
    layers of boron hexagons alternated along c-direction with two corrugated layers
    of iridium. The boron layer in α-Ir2B3-x is similar to the ReB2 boron substructure
    owing to chair configuration of boron hexagons, however differs from the latter
    structure by mode of condensation of B6 units via external B-B bond realizing
    the formation of distorted quadrilaterial zigzag boron ribbons. The boron substructure
    in β-Ir2B3-x is composed of ribbons built up of slightly corrugated quadrilaterial
    units resulted from linkage of two parallel boron chains via external B-B bond
    of each chain. Geometrically, the unit cell of β-Ir2B3-x consists of two blocks
    composed of an 8-membered iridium cage encapsulating the boron ribbon and columns
    of boron half-filled iridium trigonal prisms [B3Ir6] running along b; the blocks
    are mutually shifted along the a-direction for a half a unit cell.\r\nDFT calculations
    revealed a number of bands crossing the Fermi level predicting metallic behaviors
    of the two compounds. β-Ir2B3-x is characterized by a pseudogap around the Fermi
    level and a small eDOS of 0.6405 states/eV*f.u. on the Fermi level.\r\nAs compared
    to α-Ir2B3-x, the ELF calculations for β-Ir2B3-x indicated strong interaction
    between iridium and boron, however, demonstrated a negligible covalent bonding
    component within the quadrilaterial boron substructure thus explaining the reduced
    hardness of β-Ir2B3-x. Current structural studies combined with DFT calculation
    and bonding analysis proved the role of chemical bonds within boron layers as
    well as between metal layer and boron layer in determining the hardness of transition
    metal borides."
  description_type: abstract
  lang: und

## Creator

- name: Oksana Sologub
  role: author
  orcid: https://orcid.org/0000-0003-2168-1901
- name: Leonid P. Salamakha
  role: author
  orcid: https://orcid.org/0000-0002-7997-9463
- name: Berthold Stöger
  role: author
  orcid: https://orcid.org/0000-0002-0087-474X
- name: Takao Mori
  role: author
  orcid: https://orcid.org/0000-0003-2682-1846
- name: Neven Barisic
  role: author
  orcid: https://orcid.org/0000-0003-4637-0544
- name: Peter F. Rogl
  role: author
  orcid: https://orcid.org/0000-0002-7733-1612
- name: Herwig Michor
  role: author
  orcid: https://orcid.org/0000-0003-1642-5946
- name: Ernst Bauer
  role: author
  orcid: https://orcid.org/0000-0001-7376-5897

## Contact agent



## Publisher

organization: Royal Society of Chemistry (RSC)

## Managing organization



## Keyword

- subject: boride
  schema: not_defined

## Rights

- identifier: http://rightsstatements.org/vocab/InC/1.0/

## Other identifier(s)



## Data origin



## Embargo



## Journal

- title: Dalton Transactions
  issn: '14779226'
  volume: '53'
  issue: '38'
  start_page: 15859
  end_page: 15871

## Conference



## Related item



## Funding

- identifier: P31979-N36
  funder_name: Austrian Science Fund
- identifier: P35945-N
  funder_name: Austrian Science Fund
- identifier: IP-2022-10-3382
  funder_name: Hrvatska Zaklada za Znanost
- identifier: JPMJMI19A1
  funder_name: Japan Science and Technology Agency

## Instrument



## Instrument operator



## Instrument managing organization



## Measurement method



## Specimen



## Chemical composition



## Structure for specimen



## Structural feature for specimen



## Specific property for specimen



## Process for specimen treatment



## Computational method



## Energy level/transition state



## Software



## Custom property



## Fileset

- id: 4e824c03-b279-4b65-9970-f1cdce4e73ad
  filename: MDR-Ir2B3-x_manuscript_8Jul24-1.docx
  content_type: application/vnd.openxmlformats-officedocument.wordprocessingml.document
  size: 12271570
  md5: dff43fbf00c2093dbfab744c21a73255

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