U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on La3HfGa5O14 by Materials Project
Abstract
La3HfGa5O14 is Esseneite-like structured and crystallizes in the trigonal P321 space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.93 Å. Hf4+ is bonded to six equivalent O2- atoms to form HfO6 octahedra that share corners with six equivalent GaO4 tetrahedra. All Hf–O bond lengths are 2.09 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There is one shorter (1.82 Å) and three longer (1.88 Å) Ga–O bond length. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent HfO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 67°. There is two shorter (1.87 Å) and two longer (1.89 Å) Ga–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Hf4+, and one Ga3+ atom. In the second O2- site, O2- is bonded to three equivalent La3+ and one Ga3+ atom to formmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1211281
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; La3HfGa5O14; Ga-Hf-La-O
- OSTI Identifier:
- 1732692
- DOI:
- https://doi.org/10.17188/1732692
Citation Formats
The Materials Project. Materials Data on La3HfGa5O14 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1732692.
The Materials Project. Materials Data on La3HfGa5O14 by Materials Project. United States. doi:https://doi.org/10.17188/1732692
The Materials Project. 2020.
"Materials Data on La3HfGa5O14 by Materials Project". United States. doi:https://doi.org/10.17188/1732692. https://www.osti.gov/servlets/purl/1732692. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1732692,
title = {Materials Data on La3HfGa5O14 by Materials Project},
author = {The Materials Project},
abstractNote = {La3HfGa5O14 is Esseneite-like structured and crystallizes in the trigonal P321 space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.93 Å. Hf4+ is bonded to six equivalent O2- atoms to form HfO6 octahedra that share corners with six equivalent GaO4 tetrahedra. All Hf–O bond lengths are 2.09 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There is one shorter (1.82 Å) and three longer (1.88 Å) Ga–O bond length. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent HfO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 67°. There is two shorter (1.87 Å) and two longer (1.89 Å) Ga–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Hf4+, and one Ga3+ atom. In the second O2- site, O2- is bonded to three equivalent La3+ and one Ga3+ atom to form distorted corner-sharing OLa3Ga tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent La3+ and two Ga3+ atoms.},
doi = {10.17188/1732692},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}