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Unveiling the role of the lone electron pair in sesquioxides at high pressure: compressibility of beta-Sb2O3

Abstract: ABSTRACT: The structural, vibrational and electronic properties of the compressed ?-Sb2O3 polymorph, a.k.a. mineral valentinite, have been investigated in a joint experimental and theoretical study up to 23 GPa. The compressibility of the lattice parameters, unit-cell volume and polyhedral unit volume as well as the behaviour of its Raman- and IR-active modes under compression have been interpreted on the basis of ab initio theoretical simulations. Valentinite shows an unusual compressibility up to 15 GPa with four different pressure ranges, whose critical pressures are 2, 4, and 10 GPa. The pressure dependence of the main structural units, the lack of soft phonons, and the electronic density charge topology address the changes at those critical pressures to isostructural phase transitions of degree higher than 2. In particular, the transitions at 2 and 4 GPa can be ascribed to the changes in the interaction between the stereochemically-active lone electron pairs of Sb atoms under compression. The changes observed above 10 GPa, characterized by a general softening of several Raman- and IR-active modes, point to a structural instability prior to the 1st-order transition occurring above 15 GPa. Above this pressure, a tentative new high-pressure phase (s.g. Pcc2) has been assigned by single-crystal and powder X-ray diffraction measurements.

Otras publicaciones de la misma revista o congreso con autores/as de la Universidad de Cantabria

 Fuente: Dalton Transaction, 2021, 50(6), 5493-5505

Editorial: Royal Society of Chemistry

 Año de publicación: 2021

Nº de páginas: 12

Tipo de publicación: Artículo de Revista

 DOI: 10.1039/D1DT00268F

ISSN: 1477-9226,1477-9234

Proyecto español: FIS2017- 83295-P ; MAT2016-75586-C4-1/2/3-P ; PGC2018-097520-A-100 ; PID2019-106383GB-41/42/43

Url de la publicación: DOI https://doi.org/10.1039/D1DT00268F

Autores/as

SANS, JUAN ANGEL

MANJÓN, FRANCISCO JAVIER

PEREIRA, ANDÉ LUIS DE JESÚS

POPESCO, CATALIN

MUÑOZ, ALFONSO

RODRÍGUEZ-HERNÁNDEZ, PLÁCIDA

PELLICER-PORRES, JULIO

CUENCA-GOTOR, VANESA PAULA

CONTRERAS-GARCÍA, JULIA