English
 
User Manual Privacy Policy Disclaimer Contact us
  Advanced SearchBrowse

Item

ITEM ACTIONSEXPORT
  Classical and Nonclassical Germanium Environments in High-Pressure BaGe5

Castillo, R., Carrillo-Cabrera, W., Schwarz, U., & Grin, Y. (2015). Classical and Nonclassical Germanium Environments in High-Pressure BaGe5. Inorganic Chemistry, 54(3), 1019-1025. doi:10.1021/ic502396p.

Item is

Basic

show hide
Item Permalink: http://hdl.handle.net/11858/00-001M-0000-0025-B712-F Version Permalink: http://hdl.handle.net/21.11116/0000-0001-4A12-8
Genre: Journal Article

Files

show Files

Locators

show

Creators

show
hide
 Creators:
Castillo, Rodrigo1, Author              
Carrillo-Cabrera, Wilder1, Author              
Schwarz, Ulrich2, Author              
Grin, Yuri3, Author              
Affiliations:
1Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863405              
2Ulrich Schwarz, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863423              
3Juri Grin, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863413              

Content

show
hide
Free keywords: -
 Abstract: A new crystalline form of BaGe5 was obtained at a pressure of 15(2) GPa in the temperature range from 1000(100) to 1200(120) K. Single-crystal electron and powder X-ray diffraction patterns indicate a body-centered orthorhombic structure (space group Imma, Pearson notation oI24) with unit cell parameters a = 8.3421(8) angstrom, b = 4.8728(5) angstrom, and c = 13.7202(9) angstrom. The crystal structure of hp-BaGe5 consists of four-bonded Ge atoms forming complex layers with Ge-Ge contacts between 2.560(6) and 2.684(3) angstrom; the Ba atoms are coordinated by 15 Ge neighbors in the range from 3.341(6) to 3.739(4) angstrom. Analysis of the chemical bonding using quantum chemical techniques in real space reveal charge transfer from the Ba cations to the anionic Ge species. Ge atoms having nearly tetrahedral environments show an electron-localizability-based oxidation number close to 0; the four-bonded Ge atoms with a Psi-pyramidal environment adopt a value close to 1-. In agreement with the calculated electronic density of states, the compound is a metallic conductor (electrical resistivity of ca. 240 mu O cm at 300 K), and magnetic susceptibility measurements evidence diamagnetic behavior with chi(0) = -95 x 10(-6) emu mol(-1).

Details

show
hide
Language(s): eng - English
 Dates: 2015-01-162015-01-16
 Publication Status: Published in print
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Method: -
 Identifiers: ISI: 000348887400043
DOI: 10.1021/ic502396p
 Degree: -

Event

show

Legal Case

show

Project information

show

Source 1

show
hide
Title: Inorganic Chemistry
  Abbreviation : Inorg. Chem.
Source Genre: Journal
 Creator(s):
Affiliations:
Publ. Info: Washington, DC : American Chemical Society
Pages: - Volume / Issue: 54 (3) Sequence Number: - Start / End Page: 1019 - 1025 Identifier: ISSN: 0020-1669
CoNE: /journals/resource/0020-1669