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Title: Materials Data on K2LiAlF6 by Materials Project

Abstract

K2LiAlF6 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve F1- atoms to form KF12 cuboctahedra that share corners with nine KF12 cuboctahedra, corners with three equivalent LiF6 octahedra, faces with seven KF12 cuboctahedra, faces with three equivalent LiF6 octahedra, and faces with four equivalent AlF6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of K–F bond distances ranging from 2.81–2.88 Å. In the second K1+ site, K1+ is bonded to twelve F1- atoms to form KF12 cuboctahedra that share corners with twelve KF12 cuboctahedra, faces with six KF12 cuboctahedra, faces with four LiF6 octahedra, and faces with four AlF6 octahedra. There are nine shorter (2.85 Å) and three longer (2.89 Å) K–F bond lengths. In the third K1+ site, K1+ is bonded to twelve F1- atoms to form distorted KF12 cuboctahedra that share corners with nine KF12 cuboctahedra, corners with three equivalent AlF6 octahedra, faces with seven KF12 cuboctahedra, faces with three equivalent AlF6 octahedra, and faces with four equivalent LiF6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are amore » spread of K–F bond distances ranging from 2.79–3.10 Å. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with three equivalent KF12 cuboctahedra, corners with three equivalent AlF6 octahedra, faces with seven KF12 cuboctahedra, and a faceface with one AlF6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are three shorter (2.01 Å) and three longer (2.16 Å) Li–F bond lengths. In the second Li1+ site, Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent AlF6 octahedra and faces with eight KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–F bond lengths are 2.15 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with three equivalent KF12 cuboctahedra, corners with three equivalent LiF6 octahedra, faces with seven KF12 cuboctahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Al–F bond lengths are 1.84 Å. In the second Al3+ site, Al3+ is bonded to six equivalent F1- atoms to form AlF6 octahedra that share corners with six equivalent LiF6 octahedra and faces with eight KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 7°. All Al–F bond lengths are 1.84 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to four K1+, one Li1+, and one Al3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to four K1+, one Li1+, and one Al3+ atom. In the third F1- site, F1- is bonded in a distorted linear geometry to four K1+, one Li1+, and one Al3+ atom.« less

Publication Date:
Other Number(s):
mp-556996
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; K2LiAlF6; Al-F-K-Li
OSTI Identifier:
1269643
DOI:
10.17188/1269643

Citation Formats

The Materials Project. Materials Data on K2LiAlF6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269643.
The Materials Project. Materials Data on K2LiAlF6 by Materials Project. United States. doi:10.17188/1269643.
The Materials Project. 2020. "Materials Data on K2LiAlF6 by Materials Project". United States. doi:10.17188/1269643. https://www.osti.gov/servlets/purl/1269643. Pub date:Mon May 04 00:00:00 EDT 2020
@article{osti_1269643,
title = {Materials Data on K2LiAlF6 by Materials Project},
author = {The Materials Project},
abstractNote = {K2LiAlF6 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve F1- atoms to form KF12 cuboctahedra that share corners with nine KF12 cuboctahedra, corners with three equivalent LiF6 octahedra, faces with seven KF12 cuboctahedra, faces with three equivalent LiF6 octahedra, and faces with four equivalent AlF6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of K–F bond distances ranging from 2.81–2.88 Å. In the second K1+ site, K1+ is bonded to twelve F1- atoms to form KF12 cuboctahedra that share corners with twelve KF12 cuboctahedra, faces with six KF12 cuboctahedra, faces with four LiF6 octahedra, and faces with four AlF6 octahedra. There are nine shorter (2.85 Å) and three longer (2.89 Å) K–F bond lengths. In the third K1+ site, K1+ is bonded to twelve F1- atoms to form distorted KF12 cuboctahedra that share corners with nine KF12 cuboctahedra, corners with three equivalent AlF6 octahedra, faces with seven KF12 cuboctahedra, faces with three equivalent AlF6 octahedra, and faces with four equivalent LiF6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of K–F bond distances ranging from 2.79–3.10 Å. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with three equivalent KF12 cuboctahedra, corners with three equivalent AlF6 octahedra, faces with seven KF12 cuboctahedra, and a faceface with one AlF6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are three shorter (2.01 Å) and three longer (2.16 Å) Li–F bond lengths. In the second Li1+ site, Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent AlF6 octahedra and faces with eight KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–F bond lengths are 2.15 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with three equivalent KF12 cuboctahedra, corners with three equivalent LiF6 octahedra, faces with seven KF12 cuboctahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Al–F bond lengths are 1.84 Å. In the second Al3+ site, Al3+ is bonded to six equivalent F1- atoms to form AlF6 octahedra that share corners with six equivalent LiF6 octahedra and faces with eight KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 7°. All Al–F bond lengths are 1.84 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to four K1+, one Li1+, and one Al3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to four K1+, one Li1+, and one Al3+ atom. In the third F1- site, F1- is bonded in a distorted linear geometry to four K1+, one Li1+, and one Al3+ atom.},
doi = {10.17188/1269643},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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