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Title: Materials Data on Al5C2N6F17 by Materials Project

Abstract

(CN3)2Al5F17 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of four guanidine molecules and two Al5F17 sheets oriented in the (0, 1, 0) direction. In each Al5F17 sheet, there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedra tilt angles range from 3–31°. There is one shorter (1.79 Å) and five longer (1.83 Å) Al–F bond length. In the second Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedra tilt angles range from 0–31°. There is four shorter (1.81 Å) and two longer (1.83 Å) Al–F bond length. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two Al3+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Al3+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Al3+ atoms. In the fourth F1- site, F1- is bonded in a linear geometry to two equivalent Al3+ atoms. In the fifth F1-more » site, F1- is bonded in a linear geometry to two equivalent Al3+ atoms. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Al3+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1192890
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; Al5C2N6F17; Al-C-F-N
OSTI Identifier:
1687019
DOI:
https://doi.org/10.17188/1687019

Citation Formats

The Materials Project. Materials Data on Al5C2N6F17 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1687019.
The Materials Project. Materials Data on Al5C2N6F17 by Materials Project. United States. doi:https://doi.org/10.17188/1687019
The Materials Project. 2019. "Materials Data on Al5C2N6F17 by Materials Project". United States. doi:https://doi.org/10.17188/1687019. https://www.osti.gov/servlets/purl/1687019. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1687019,
title = {Materials Data on Al5C2N6F17 by Materials Project},
author = {The Materials Project},
abstractNote = {(CN3)2Al5F17 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of four guanidine molecules and two Al5F17 sheets oriented in the (0, 1, 0) direction. In each Al5F17 sheet, there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedra tilt angles range from 3–31°. There is one shorter (1.79 Å) and five longer (1.83 Å) Al–F bond length. In the second Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedra tilt angles range from 0–31°. There is four shorter (1.81 Å) and two longer (1.83 Å) Al–F bond length. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two Al3+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Al3+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Al3+ atoms. In the fourth F1- site, F1- is bonded in a linear geometry to two equivalent Al3+ atoms. In the fifth F1- site, F1- is bonded in a linear geometry to two equivalent Al3+ atoms. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Al3+ atom.},
doi = {10.17188/1687019},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}