U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on LaSiO3F by Materials Project
Abstract
LaSiO3F crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to six O2- and three F1- atoms. There are a spread of La–O bond distances ranging from 2.49–2.94 Å. There are two shorter (2.43 Å) and one longer (2.54 Å) La–F bond lengths. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent La3+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ and one Si4+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent La3+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to three equivalent La3+ atoms.
- Authors:
- Publication Date:
- Other Number(s):
- mp-541995
- 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; LaSiO3F; F-La-O-Si
- OSTI Identifier:
- 1266347
- DOI:
- https://doi.org/10.17188/1266347
Citation Formats
The Materials Project. Materials Data on LaSiO3F by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1266347.
The Materials Project. Materials Data on LaSiO3F by Materials Project. United States. doi:https://doi.org/10.17188/1266347
The Materials Project. 2020.
"Materials Data on LaSiO3F by Materials Project". United States. doi:https://doi.org/10.17188/1266347. https://www.osti.gov/servlets/purl/1266347. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1266347,
title = {Materials Data on LaSiO3F by Materials Project},
author = {The Materials Project},
abstractNote = {LaSiO3F crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to six O2- and three F1- atoms. There are a spread of La–O bond distances ranging from 2.49–2.94 Å. There are two shorter (2.43 Å) and one longer (2.54 Å) La–F bond lengths. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent La3+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ and one Si4+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent La3+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to three equivalent La3+ atoms.},
doi = {10.17188/1266347},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}