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Title: 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 » 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.« less

Publication Date:
Other Number(s):
mp-1208823
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
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 = {2020},
month = {9}
}