Related Experiment Video
Updated: Feb 6, 2026

Determination of Inorganic Arsenic in a Wide Range of Food Matrices using Hydride Generation - Atomic Absorption Spectrometry.
Published on: September 1, 2017
Site Selectivity of Hydride in Early-Transition-Metal Ruddlesden-Popper Oxyhydrides
Olivier J Hernandez1, Gregory Geneste2, Takeshi Yajima3,4
1Univ Rennes, CNRS , ISCR (Institut des Sciences Chimiques de Rennes) - UMR 6226 , F-35000 Rennes , France.
Abstract:
Layered perovskite titanium oxyhydrides have been prepared by low-temperature topochemical CaH2 reduction from Ruddlesden-Popper Sr n+1Ti nO3 n+1 phases ( n = 1, 2) and structurally characterized by combined synchrotron X-ray and neutron diffraction data refinements. In the single-layered Sr2TiO3.91(2)D0.14(1) material, hydride anions are statistically disordered with oxides on the apical site only, as opposed to known transition-metal oxyhydrides exhibiting a preferred occupation of the equatorial site. This unprecedented site selectivity of H- has been reproduced by periodic DFT+ U calculations, emphasizing for the hydride defect a difference in formation energy of 0.24 eV between equatorial and apical sites. In terms of electronic structure, the model system Sr2TiO3.875H0.125 is found to be slightly metallic and the released electron remains mostly delocalized over several Ti atoms. On the other hand, hydride anions in the double-layered Sr3Ti2O6.20H0.12 material show a clear preference for the bridging apical site within the perovskite slabs, as confirmed by DFT calculations on the Sr3Ti2O6.875H0.125 model system. Finally, the influence of the B-site chemical nature on the hydride site selectivity for early 3d transition metals is theoretically explored in the single-layered system by substituting vanadium for titanium. The V3+ electronic polaron is suggested to play a role in stabilizing H- on the equatorial site in Sr2VO4- xH x for x = 0.125.
More Related Videos
07:47Reverse Microemulsion-mediated Synthesis of Monometallic and Bimetallic Early Transition Metal Carbide and Nitride Nanoparticles
Published on: November 27, 2015
10:57Synthesis and Performance Characterizations of Transition Metal Single Atom Catalyst for Electrochemical CO2 Reduction
Published on: April 10, 2018
Related Concept Videos
Properties of Transition Metals
Alkali Metals
Table 1: Properties of the alkali metals
Phase Transitions
Esters to Alcohols: Hydride Reductions
Lithium aluminum hydride is a source of hydride ions and functions as a nucleophile. The mechanism proceeds in three steps. Firstly, the nucleophilic hydride ion attacks the carbonyl carbon of the ester to form a tetrahedral intermediate. Subsequently, the carbonyl group re-forms,...
Cooperative Allosteric Transitions
Bonding in Metals