skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Ag3AsF12 by Materials Project

Abstract

Ag3AsF12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ag+2.33+ sites. In the first Ag+2.33+ site, Ag+2.33+ is bonded to six F1- atoms to form corner-sharing AgF6 octahedra. The corner-sharing octahedra tilt angles range from 9–41°. There are a spread of Ag–F bond distances ranging from 2.01–2.25 Å. In the second Ag+2.33+ site, Ag+2.33+ is bonded to six F1- atoms to form distorted AgF6 octahedra that share corners with two equivalent AgF6 octahedra and corners with four equivalent AsF6 octahedra. The corner-sharing octahedra tilt angles range from 9–46°. There are a spread of Ag–F bond distances ranging from 2.13–2.61 Å. In the third Ag+2.33+ site, Ag+2.33+ is bonded to six F1- atoms to form distorted AgF6 octahedra that share corners with two equivalent AsF6 octahedra and corners with four equivalent AgF6 octahedra. The corner-sharing octahedra tilt angles range from 34–43°. There are a spread of Ag–F bond distances ranging from 1.98–2.67 Å. As5+ is bonded to six F1- atoms to form AsF6 octahedra that share corners with six AgF6 octahedra. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of As–F bond distances ranging from 1.77–1.79 Å. There are sixmore » inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two Ag+2.33+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Ag+2.33+ and one As5+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two Ag+2.33+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to one Ag+2.33+ and one As5+ atom. In the fifth F1- site, F1- is bonded in a linear geometry to two Ag+2.33+ atoms. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Ag+2.33+ and one As5+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-1229185
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; Ag3AsF12; Ag-As-F
OSTI Identifier:
1666690
DOI:
10.17188/1666690

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ag3AsF12 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1666690.
Persson, Kristin, & Project, Materials. Materials Data on Ag3AsF12 by Materials Project. United States. doi:10.17188/1666690.
Persson, Kristin, and Project, Materials. 2019. "Materials Data on Ag3AsF12 by Materials Project". United States. doi:10.17188/1666690. https://www.osti.gov/servlets/purl/1666690. Pub date:Fri Aug 16 00:00:00 EDT 2019
@article{osti_1666690,
title = {Materials Data on Ag3AsF12 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ag3AsF12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ag+2.33+ sites. In the first Ag+2.33+ site, Ag+2.33+ is bonded to six F1- atoms to form corner-sharing AgF6 octahedra. The corner-sharing octahedra tilt angles range from 9–41°. There are a spread of Ag–F bond distances ranging from 2.01–2.25 Å. In the second Ag+2.33+ site, Ag+2.33+ is bonded to six F1- atoms to form distorted AgF6 octahedra that share corners with two equivalent AgF6 octahedra and corners with four equivalent AsF6 octahedra. The corner-sharing octahedra tilt angles range from 9–46°. There are a spread of Ag–F bond distances ranging from 2.13–2.61 Å. In the third Ag+2.33+ site, Ag+2.33+ is bonded to six F1- atoms to form distorted AgF6 octahedra that share corners with two equivalent AsF6 octahedra and corners with four equivalent AgF6 octahedra. The corner-sharing octahedra tilt angles range from 34–43°. There are a spread of Ag–F bond distances ranging from 1.98–2.67 Å. As5+ is bonded to six F1- atoms to form AsF6 octahedra that share corners with six AgF6 octahedra. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of As–F bond distances ranging from 1.77–1.79 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two Ag+2.33+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Ag+2.33+ and one As5+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two Ag+2.33+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to one Ag+2.33+ and one As5+ atom. In the fifth F1- site, F1- is bonded in a linear geometry to two Ag+2.33+ atoms. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Ag+2.33+ and one As5+ atom.},
doi = {10.17188/1666690},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {8}
}

Dataset:

Save / Share: