U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on SrGaF5 by Materials Project
Abstract
SrGaF5 crystallizes in the tetragonal I4 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Sr–F bond distances ranging from 2.40–2.74 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Sr–F bond distances ranging from 2.55–2.85 Å. There are four inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six F1- atoms to form corner-sharing GaF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ga–F bond distances ranging from 1.86–1.91 Å. In the second Ga3+ site, Ga3+ is bonded to six F1- atoms to form corner-sharing GaF6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Ga–F bond distances ranging from 1.90–1.98 Å. In the third Ga3+ site, Ga3+ is bonded to six F1- atoms to form corner-sharing GaF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ga–F bond distances ranging from 1.85–1.91 Å. In the fourth Ga3+ site, Ga3+ is bonded to six F1- atomsmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1208823
- 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; SrGaF5; F-Ga-Sr
- OSTI Identifier:
- 1759514
- DOI:
- https://doi.org/10.17188/1759514
Citation Formats
The Materials Project. Materials Data on SrGaF5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1759514.
The Materials Project. Materials Data on SrGaF5 by Materials Project. United States. doi:https://doi.org/10.17188/1759514
The Materials Project. 2020.
"Materials Data on SrGaF5 by Materials Project". United States. doi:https://doi.org/10.17188/1759514. https://www.osti.gov/servlets/purl/1759514. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1759514,
title = {Materials Data on SrGaF5 by Materials Project},
author = {The Materials Project},
abstractNote = {SrGaF5 crystallizes in the tetragonal I4 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Sr–F bond distances ranging from 2.40–2.74 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Sr–F bond distances ranging from 2.55–2.85 Å. There are four inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six F1- atoms to form corner-sharing GaF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ga–F bond distances ranging from 1.86–1.91 Å. In the second Ga3+ site, Ga3+ is bonded to six F1- atoms to form corner-sharing GaF6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Ga–F bond distances ranging from 1.90–1.98 Å. In the third Ga3+ site, Ga3+ is bonded to six F1- atoms to form corner-sharing GaF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ga–F bond distances ranging from 1.85–1.91 Å. In the fourth Ga3+ site, Ga3+ is bonded to six F1- atoms to form corner-sharing GaF6 octahedra. The corner-sharing octahedra tilt angles range from 0–39°. There are a spread of Ga–F bond distances ranging from 1.86–1.92 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Ga3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Ga3+ atom. In the third F1- site, F1- is bonded in a linear geometry to two equivalent Ga3+ atoms. In the fourth F1- site, F1- is bonded in a linear geometry to two Ga3+ atoms. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Ga3+ atom. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Ga3+ atom. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to two Sr2+ and one Ga3+ atom. In the eighth F1- site, F1- is bonded in a 2-coordinate geometry to two Sr2+ and one Ga3+ atom. In the ninth F1- site, F1- is bonded in a linear geometry to two Ga3+ atoms. In the tenth F1- site, F1- is bonded in a 2-coordinate geometry to two Sr2+ and one Ga3+ atom. In the eleventh F1- site, F1- is bonded in a distorted single-bond geometry to two Sr2+ and one Ga3+ atom. In the twelfth F1- site, F1- is bonded in a 3-coordinate geometry to one Sr2+ and two Ga3+ atoms.},
doi = {10.17188/1759514},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Sep 03 00:00:00 EDT 2020},
month = {Thu Sep 03 00:00:00 EDT 2020}
}