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Title: Materials Data on KBaLiZnF6 by Materials Project

Abstract

KLiBaZnF6 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve F1- atoms to form KF12 cuboctahedra that share corners with three equivalent BaF12 cuboctahedra, corners with nine KF12 cuboctahedra, faces with three equivalent KF12 cuboctahedra, faces with three equivalent BaF12 cuboctahedra, faces with two LiF6 octahedra, and faces with six ZnF6 octahedra. There are a spread of K–F bond distances ranging from 2.86–3.01 Å. In the second K1+ site, K1+ is bonded to twelve F1- atoms to form KF12 cuboctahedra that share corners with three equivalent BaF12 cuboctahedra, corners with nine KF12 cuboctahedra, faces with three equivalent KF12 cuboctahedra, faces with three equivalent BaF12 cuboctahedra, faces with three equivalent LiF6 octahedra, and faces with five ZnF6 octahedra. There are a spread of K–F bond distances ranging from 2.88–3.03 Å. In the third K1+ site, K1+ is bonded to twelve F1- atoms to form KF12 cuboctahedra that share corners with three equivalent BaF12 cuboctahedra, corners with nine KF12 cuboctahedra, faces with six BaF12 cuboctahedra, faces with three equivalent ZnF6 octahedra, and faces with five LiF6 octahedra. There aremore » a spread of K–F bond distances ranging from 2.90–2.96 Å. In the fourth K1+ site, K1+ is bonded to twelve F1- atoms to form KF12 cuboctahedra that share corners with three equivalent BaF12 cuboctahedra, corners with nine KF12 cuboctahedra, faces with six BaF12 cuboctahedra, faces with four LiF6 octahedra, and faces with four ZnF6 octahedra. There are a spread of K–F bond distances ranging from 2.90–2.94 Å. In the fifth K1+ site, K1+ is bonded to twelve F1- atoms to form KF12 cuboctahedra that share corners with twelve KF12 cuboctahedra, faces with six BaF12 cuboctahedra, faces with four LiF6 octahedra, and faces with four ZnF6 octahedra. There are nine shorter (2.90 Å) and three longer (2.92 Å) K–F bond lengths. There are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six ZnF6 octahedra, faces with three equivalent BaF12 cuboctahedra, and faces with five KF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are three shorter (2.04 Å) and three longer (2.08 Å) Li–F bond lengths. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with three equivalent LiF6 octahedra, corners with three equivalent ZnF6 octahedra, faces with three equivalent KF12 cuboctahedra, and faces with five BaF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are three shorter (2.06 Å) and three longer (2.07 Å) Li–F bond lengths. In the third Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with three equivalent LiF6 octahedra, corners with three equivalent ZnF6 octahedra, faces with two KF12 cuboctahedra, and faces with six BaF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are three shorter (1.99 Å) and three longer (2.13 Å) Li–F bond lengths. In the fourth Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six ZnF6 octahedra, faces with four KF12 cuboctahedra, and faces with four BaF12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (2.04 Å) and three longer (2.06 Å) Li–F bond lengths. In the fifth Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six ZnF6 octahedra, faces with four KF12 cuboctahedra, and faces with four BaF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.05 Å) and three longer (2.06 Å) Li–F bond lengths. There are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve F1- atoms to form BaF12 cuboctahedra that share corners with three equivalent KF12 cuboctahedra, corners with nine BaF12 cuboctahedra, faces with six KF12 cuboctahedra, faces with three equivalent LiF6 octahedra, and faces with five ZnF6 octahedra. There are a spread of Ba–F bond distances ranging from 2.85–2.90 Å. In the second Ba2+ site, Ba2+ is bonded to twelve F1- atoms to form BaF12 cuboctahedra that share corners with three equivalent KF12 cuboctahedra, corners with nine BaF12 cuboctahedra, faces with six KF12 cuboctahedra, faces with four LiF6 octahedra, and faces with four ZnF6 octahedra. There are three shorter (2.87 Å) and nine longer (2.90 Å) Ba–F bond lengths. In the third Ba2+ site, Ba2+ is bonded to twelve F1- atoms to form BaF12 cuboctahedra that share corners with three equivalent KF12 cuboctahedra, corners with nine BaF12 cuboctahedra, faces with three equivalent KF12 cuboctahedra, faces with three equivalent BaF12 cuboctahedra, faces with two ZnF6 octahedra, and faces with six LiF6 octahedra. There are a spread of Ba–F bond distances ranging from 2.81–2.96 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve F1- atoms to form BaF12 cuboctahedra that share corners with three equivalent KF12 cuboctahedra, corners with nine BaF12 cuboctahedra, faces with three equivalent KF12 cuboctahedra, faces with three equivalent BaF12 cuboctahedra, faces with three equivalent ZnF6 octahedra, and faces with five LiF6 octahedra. There are a spread of Ba–F bond distances ranging from 2.76–2.99 Å. In the fifth Ba2+ site, Ba2+ is bonded to twelve F1- atoms to form BaF12 cuboctahedra that share corners with twelve BaF12 cuboctahedra, faces with six KF12 cuboctahedra, faces with four LiF6 octahedra, and faces with four ZnF6 octahedra. There are a spread of Ba–F bond distances ranging from 2.89–2.91 Å. There are five inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six F1- atoms to form ZnF6 octahedra that share corners with three equivalent LiF6 octahedra, corners with three equivalent ZnF6 octahedra, faces with three equivalent BaF12 cuboctahedra, and faces with five KF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are three shorter (2.04 Å) and three longer (2.07 Å) Zn–F bond lengths. In the second Zn2+ site, Zn2+ is bonded to six F1- atoms to form ZnF6 octahedra that share corners with three equivalent LiF6 octahedra, corners with three equivalent ZnF6 octahedra, faces with two BaF12 cuboctahedra, and faces with six KF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are three shorter (2.00 Å) and three longer (2.10 Å) Zn–F bond lengths. In the third Zn2+ site, Zn2+ is bonded to six F1- atoms to form ZnF6 octahedra that share corners with six LiF6 octahedra, faces with three equivalent KF12 cuboctahedra, and faces with five BaF12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (2.04 Å) and three longer (2.06 Å) Zn–F bond lengths. In the fourth Zn2+ site, Zn2+ is bonded to six F1- atoms to form ZnF6 octahedra that share corners with six LiF6 octahedra, faces with four KF12 cuboctahedra, and faces with four BaF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (2.05 Å) and three longer (2.06 Å) Zn–F bond lengths. In the fifth Zn2+ site, Zn2+ is bonded to six F1- atoms to form ZnF6 octahedra that share corners with six LiF6 octahedra, faces with four KF12 cuboctahedra, and faces with four BaF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Zn–F bond lengths are 2.06 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to two K1+, one Li1+, two equivalent Ba2+, and one Zn2+ atom. In the second F1- site, F1- is bonded in a distorted linear geometry to three K1+, one Ba2+, and two Zn2+ atoms. In the third F1- site, F1- is bonded in a distorted linear geometry to three K1+, one Li1+, one Ba2+, and one Zn2+ atom. In the fourth F1- site, F1- is bonded in a distorted linear geometry to two K1+, one Li1+, two equivalent Ba2+, and one Zn2+ atom. In the fifth F1- site, F1- is bonded in a distorted linear geometry to two equivalent K1+, one Li1+, two Ba2+, and one Zn2+ atom. In the sixth F1- site, F1- is bonded in a distorted linear geometry to one K1+, two Li1+, and three Ba2+ atoms. In the seventh F1- site, F1- is bonded in a distorted linear geometry to two equivalent K1+, one Li1+, two Ba2+, and one Zn2+ atom. In the eighth F1- site, F1- is bonded in a distorted linear geometry to one K1+, one Li1+, three Ba2+, and one Zn2+ atom. In the ninth F1- site, F1- is bonded in a distorted linear geometry to two K1+, one Li1+, two equivalent Ba2+, and one Zn2+ atom. In the tenth F1- site, F1- is bonded in a distorted linear geometry to two equivalent K1+, one Li1+, two Ba2+, and one Zn2+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-703273
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; KBaLiZnF6; Ba-F-K-Li-Zn
OSTI Identifier:
1285599
DOI:
10.17188/1285599

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on KBaLiZnF6 by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1285599.
Persson, Kristin, & Project, Materials. Materials Data on KBaLiZnF6 by Materials Project. United States. doi:10.17188/1285599.
Persson, Kristin, and Project, Materials. 2014. "Materials Data on KBaLiZnF6 by Materials Project". United States. doi:10.17188/1285599. https://www.osti.gov/servlets/purl/1285599. Pub date:Wed Jun 04 00:00:00 EDT 2014
@article{osti_1285599,
title = {Materials Data on KBaLiZnF6 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {KLiBaZnF6 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve F1- atoms to form KF12 cuboctahedra that share corners with three equivalent BaF12 cuboctahedra, corners with nine KF12 cuboctahedra, faces with three equivalent KF12 cuboctahedra, faces with three equivalent BaF12 cuboctahedra, faces with two LiF6 octahedra, and faces with six ZnF6 octahedra. There are a spread of K–F bond distances ranging from 2.86–3.01 Å. In the second K1+ site, K1+ is bonded to twelve F1- atoms to form KF12 cuboctahedra that share corners with three equivalent BaF12 cuboctahedra, corners with nine KF12 cuboctahedra, faces with three equivalent KF12 cuboctahedra, faces with three equivalent BaF12 cuboctahedra, faces with three equivalent LiF6 octahedra, and faces with five ZnF6 octahedra. There are a spread of K–F bond distances ranging from 2.88–3.03 Å. In the third K1+ site, K1+ is bonded to twelve F1- atoms to form KF12 cuboctahedra that share corners with three equivalent BaF12 cuboctahedra, corners with nine KF12 cuboctahedra, faces with six BaF12 cuboctahedra, faces with three equivalent ZnF6 octahedra, and faces with five LiF6 octahedra. There are a spread of K–F bond distances ranging from 2.90–2.96 Å. In the fourth K1+ site, K1+ is bonded to twelve F1- atoms to form KF12 cuboctahedra that share corners with three equivalent BaF12 cuboctahedra, corners with nine KF12 cuboctahedra, faces with six BaF12 cuboctahedra, faces with four LiF6 octahedra, and faces with four ZnF6 octahedra. There are a spread of K–F bond distances ranging from 2.90–2.94 Å. In the fifth K1+ site, K1+ is bonded to twelve F1- atoms to form KF12 cuboctahedra that share corners with twelve KF12 cuboctahedra, faces with six BaF12 cuboctahedra, faces with four LiF6 octahedra, and faces with four ZnF6 octahedra. There are nine shorter (2.90 Å) and three longer (2.92 Å) K–F bond lengths. There are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six ZnF6 octahedra, faces with three equivalent BaF12 cuboctahedra, and faces with five KF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are three shorter (2.04 Å) and three longer (2.08 Å) Li–F bond lengths. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with three equivalent LiF6 octahedra, corners with three equivalent ZnF6 octahedra, faces with three equivalent KF12 cuboctahedra, and faces with five BaF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are three shorter (2.06 Å) and three longer (2.07 Å) Li–F bond lengths. In the third Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with three equivalent LiF6 octahedra, corners with three equivalent ZnF6 octahedra, faces with two KF12 cuboctahedra, and faces with six BaF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are three shorter (1.99 Å) and three longer (2.13 Å) Li–F bond lengths. In the fourth Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six ZnF6 octahedra, faces with four KF12 cuboctahedra, and faces with four BaF12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (2.04 Å) and three longer (2.06 Å) Li–F bond lengths. In the fifth Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six ZnF6 octahedra, faces with four KF12 cuboctahedra, and faces with four BaF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.05 Å) and three longer (2.06 Å) Li–F bond lengths. There are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve F1- atoms to form BaF12 cuboctahedra that share corners with three equivalent KF12 cuboctahedra, corners with nine BaF12 cuboctahedra, faces with six KF12 cuboctahedra, faces with three equivalent LiF6 octahedra, and faces with five ZnF6 octahedra. There are a spread of Ba–F bond distances ranging from 2.85–2.90 Å. In the second Ba2+ site, Ba2+ is bonded to twelve F1- atoms to form BaF12 cuboctahedra that share corners with three equivalent KF12 cuboctahedra, corners with nine BaF12 cuboctahedra, faces with six KF12 cuboctahedra, faces with four LiF6 octahedra, and faces with four ZnF6 octahedra. There are three shorter (2.87 Å) and nine longer (2.90 Å) Ba–F bond lengths. In the third Ba2+ site, Ba2+ is bonded to twelve F1- atoms to form BaF12 cuboctahedra that share corners with three equivalent KF12 cuboctahedra, corners with nine BaF12 cuboctahedra, faces with three equivalent KF12 cuboctahedra, faces with three equivalent BaF12 cuboctahedra, faces with two ZnF6 octahedra, and faces with six LiF6 octahedra. There are a spread of Ba–F bond distances ranging from 2.81–2.96 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve F1- atoms to form BaF12 cuboctahedra that share corners with three equivalent KF12 cuboctahedra, corners with nine BaF12 cuboctahedra, faces with three equivalent KF12 cuboctahedra, faces with three equivalent BaF12 cuboctahedra, faces with three equivalent ZnF6 octahedra, and faces with five LiF6 octahedra. There are a spread of Ba–F bond distances ranging from 2.76–2.99 Å. In the fifth Ba2+ site, Ba2+ is bonded to twelve F1- atoms to form BaF12 cuboctahedra that share corners with twelve BaF12 cuboctahedra, faces with six KF12 cuboctahedra, faces with four LiF6 octahedra, and faces with four ZnF6 octahedra. There are a spread of Ba–F bond distances ranging from 2.89–2.91 Å. There are five inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six F1- atoms to form ZnF6 octahedra that share corners with three equivalent LiF6 octahedra, corners with three equivalent ZnF6 octahedra, faces with three equivalent BaF12 cuboctahedra, and faces with five KF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are three shorter (2.04 Å) and three longer (2.07 Å) Zn–F bond lengths. In the second Zn2+ site, Zn2+ is bonded to six F1- atoms to form ZnF6 octahedra that share corners with three equivalent LiF6 octahedra, corners with three equivalent ZnF6 octahedra, faces with two BaF12 cuboctahedra, and faces with six KF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are three shorter (2.00 Å) and three longer (2.10 Å) Zn–F bond lengths. In the third Zn2+ site, Zn2+ is bonded to six F1- atoms to form ZnF6 octahedra that share corners with six LiF6 octahedra, faces with three equivalent KF12 cuboctahedra, and faces with five BaF12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (2.04 Å) and three longer (2.06 Å) Zn–F bond lengths. In the fourth Zn2+ site, Zn2+ is bonded to six F1- atoms to form ZnF6 octahedra that share corners with six LiF6 octahedra, faces with four KF12 cuboctahedra, and faces with four BaF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (2.05 Å) and three longer (2.06 Å) Zn–F bond lengths. In the fifth Zn2+ site, Zn2+ is bonded to six F1- atoms to form ZnF6 octahedra that share corners with six LiF6 octahedra, faces with four KF12 cuboctahedra, and faces with four BaF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Zn–F bond lengths are 2.06 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to two K1+, one Li1+, two equivalent Ba2+, and one Zn2+ atom. In the second F1- site, F1- is bonded in a distorted linear geometry to three K1+, one Ba2+, and two Zn2+ atoms. In the third F1- site, F1- is bonded in a distorted linear geometry to three K1+, one Li1+, one Ba2+, and one Zn2+ atom. In the fourth F1- site, F1- is bonded in a distorted linear geometry to two K1+, one Li1+, two equivalent Ba2+, and one Zn2+ atom. In the fifth F1- site, F1- is bonded in a distorted linear geometry to two equivalent K1+, one Li1+, two Ba2+, and one Zn2+ atom. In the sixth F1- site, F1- is bonded in a distorted linear geometry to one K1+, two Li1+, and three Ba2+ atoms. In the seventh F1- site, F1- is bonded in a distorted linear geometry to two equivalent K1+, one Li1+, two Ba2+, and one Zn2+ atom. In the eighth F1- site, F1- is bonded in a distorted linear geometry to one K1+, one Li1+, three Ba2+, and one Zn2+ atom. In the ninth F1- site, F1- is bonded in a distorted linear geometry to two K1+, one Li1+, two equivalent Ba2+, and one Zn2+ atom. In the tenth F1- site, F1- is bonded in a distorted linear geometry to two equivalent K1+, one Li1+, two Ba2+, and one Zn2+ atom.},
doi = {10.17188/1285599},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {6}
}

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