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Placement of H atoms in the crystal lattice of cubic titanium oxyhydride: Simulation and diffraction experiment

Al'bina Ahmetovna Valeeva 1, 2
Al'bina Ahmetovna Valeeva
, 
Aleksandr Ivanovich Gusev 1
Aleksandr Ivanovich Gusev
10.1016/j.mencom.2022.05.003
Published 2022-04-29
Communication , Volume 32, Issue 3, 302-304
3
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Valeeva A. A., Gusev A. I. Placement of H atoms in the crystal lattice of cubic titanium oxyhydride: Simulation and diffraction experiment // Mendeleev Communications. 2022. Vol. 32. No. 3. pp. 302-304.
GOST all authors (up to 50) Copy
Valeeva A. A., Gusev A. I. Placement of H atoms in the crystal lattice of cubic titanium oxyhydride: Simulation and diffraction experiment // Mendeleev Communications. 2022. Vol. 32. No. 3. pp. 302-304.
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TY - JOUR
DO - 10.1016/j.mencom.2022.05.003
UR - https://mendcomm.colab.ws/publications/10.1016/j.mencom.2022.05.003
TI - Placement of H atoms in the crystal lattice of cubic titanium oxyhydride: Simulation and diffraction experiment
T2 - Mendeleev Communications
AU - Valeeva, Al'bina Ahmetovna
AU - Gusev, Aleksandr Ivanovich
PY - 2022
DA - 2022/04/29
PB - Mendeleev Communications
SP - 302-304
IS - 3
VL - 32
ER -
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@article{2022_Valeeva,
author = {Al'bina Ahmetovna Valeeva and Aleksandr Ivanovich Gusev},
title = {Placement of H atoms in the crystal lattice of cubic titanium oxyhydride: Simulation and diffraction experiment},
journal = {Mendeleev Communications},
year = {2022},
volume = {32},
publisher = {Mendeleev Communications},
month = {Apr},
url = {https://mendcomm.colab.ws/publications/10.1016/j.mencom.2022.05.003},
number = {3},
pages = {302--304},
doi = {10.1016/j.mencom.2022.05.003}
}
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Valeeva, Al'bina Ahmetovna, and Aleksandr Ivanovich Gusev. “Placement of H atoms in the crystal lattice of cubic titanium oxyhydride: Simulation and diffraction experiment.” Mendeleev Communications, vol. 32, no. 3, Apr. 2022, pp. 302-304. https://mendcomm.colab.ws/publications/10.1016/j.mencom.2022.05.003.

Keywords

Hydrogen placing
nonstoichiometry
Octahedral and tetrahedral sites
Simulation
Titanium oxyhydride

Abstract

Possible models for the arrangement of hydrogen atoms in the sites of the cubic lattice of titanium oxyhydride TiOyHp with vacancies in the metallic and nonmetallic sublattices are considered for the first time. It has been established that interstitial H atoms in oxyhydrides occupy vacant octahedral sites 4(b) of the oxygen sublattice. No displacement of H atoms in tetrahedral sites 8(c) is observed.

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