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Title: Materials Data on KSbClF3 by Materials Project

Abstract

KSbClF3 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to three equivalent Cl1- and five F1- atoms. There are a spread of K–Cl bond distances ranging from 3.39–3.46 Å. There are a spread of K–F bond distances ranging from 2.67–2.97 Å. Sb3+ is bonded in a 3-coordinate geometry to three equivalent Cl1- and three F1- atoms. There are a spread of Sb–Cl bond distances ranging from 3.04–3.22 Å. There is two shorter (1.99 Å) and one longer (2.00 Å) Sb–F bond length. Cl1- is bonded in a 5-coordinate geometry to three equivalent K1+, three equivalent Sb3+, and eight F1- atoms. There are a spread of Cl–F bond distances ranging from 3.13–3.42 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent K1+, one Sb3+, and three equivalent Cl1- atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent K1+, one Sb3+, and two equivalent Cl1- atoms. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one K1+, one Sb3+, and three equivalent Cl1- atoms.

Authors:
Publication Date:
Other Number(s):
mp-23634
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; KSbClF3; Cl-F-K-Sb
OSTI Identifier:
1199629
DOI:
https://doi.org/10.17188/1199629

Citation Formats

The Materials Project. Materials Data on KSbClF3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1199629.
The Materials Project. Materials Data on KSbClF3 by Materials Project. United States. doi:https://doi.org/10.17188/1199629
The Materials Project. 2020. "Materials Data on KSbClF3 by Materials Project". United States. doi:https://doi.org/10.17188/1199629. https://www.osti.gov/servlets/purl/1199629. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1199629,
title = {Materials Data on KSbClF3 by Materials Project},
author = {The Materials Project},
abstractNote = {KSbClF3 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to three equivalent Cl1- and five F1- atoms. There are a spread of K–Cl bond distances ranging from 3.39–3.46 Å. There are a spread of K–F bond distances ranging from 2.67–2.97 Å. Sb3+ is bonded in a 3-coordinate geometry to three equivalent Cl1- and three F1- atoms. There are a spread of Sb–Cl bond distances ranging from 3.04–3.22 Å. There is two shorter (1.99 Å) and one longer (2.00 Å) Sb–F bond length. Cl1- is bonded in a 5-coordinate geometry to three equivalent K1+, three equivalent Sb3+, and eight F1- atoms. There are a spread of Cl–F bond distances ranging from 3.13–3.42 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent K1+, one Sb3+, and three equivalent Cl1- atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent K1+, one Sb3+, and two equivalent Cl1- atoms. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one K1+, one Sb3+, and three equivalent Cl1- atoms.},
doi = {10.17188/1199629},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}