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Title: Materials Data on K2Al2O3F2 by Materials Project

Abstract

K2Al2O3F2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to four O2- and four equivalent F1- atoms. There are a spread of K–O bond distances ranging from 2.72–3.26 Å. There are two shorter (2.87 Å) and two longer (3.16 Å) K–F bond lengths. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to five O2- and four equivalent F1- atoms. There are a spread of K–O bond distances ranging from 2.79–3.15 Å. There are two shorter (2.72 Å) and two longer (3.15 Å) K–F bond lengths. Al3+ is bonded to three O2- and one F1- atom to form corner-sharing AlO3F tetrahedra. There is two shorter (1.74 Å) and one longer (1.75 Å) Al–O bond length. The Al–F bond length is 1.77 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to four K1+ and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three K1+ and two equivalent Al3+ atoms. In the third O2- site, O2- is bondedmore » in a distorted bent 150 degrees geometry to two equivalent K1+ and two equivalent Al3+ atoms. F1- is bonded in a distorted single-bond geometry to four K1+ and one Al3+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-974451
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; K2Al2O3F2; Al-F-K-O
OSTI Identifier:
1314498
DOI:
https://doi.org/10.17188/1314498

Citation Formats

The Materials Project. Materials Data on K2Al2O3F2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1314498.
The Materials Project. Materials Data on K2Al2O3F2 by Materials Project. United States. doi:https://doi.org/10.17188/1314498
The Materials Project. 2020. "Materials Data on K2Al2O3F2 by Materials Project". United States. doi:https://doi.org/10.17188/1314498. https://www.osti.gov/servlets/purl/1314498. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1314498,
title = {Materials Data on K2Al2O3F2 by Materials Project},
author = {The Materials Project},
abstractNote = {K2Al2O3F2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to four O2- and four equivalent F1- atoms. There are a spread of K–O bond distances ranging from 2.72–3.26 Å. There are two shorter (2.87 Å) and two longer (3.16 Å) K–F bond lengths. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to five O2- and four equivalent F1- atoms. There are a spread of K–O bond distances ranging from 2.79–3.15 Å. There are two shorter (2.72 Å) and two longer (3.15 Å) K–F bond lengths. Al3+ is bonded to three O2- and one F1- atom to form corner-sharing AlO3F tetrahedra. There is two shorter (1.74 Å) and one longer (1.75 Å) Al–O bond length. The Al–F bond length is 1.77 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to four K1+ and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three K1+ and two equivalent Al3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two equivalent Al3+ atoms. F1- is bonded in a distorted single-bond geometry to four K1+ and one Al3+ atom.},
doi = {10.17188/1314498},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}