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Title: Materials Data on K2Sb2S(O2F3)2 by Materials Project

Abstract

K2Sb2S(O2F3)2 crystallizes in the monoclinic P2_1/c 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 three O2- and five F1- atoms. There are a spread of K–O bond distances ranging from 2.89–3.11 Å. There are a spread of K–F bond distances ranging from 2.73–2.95 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to two O2- and eight F1- atoms. There are one shorter (2.84 Å) and one longer (3.25 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.77–3.20 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to two O2- and three F1- atoms. There are one shorter (2.43 Å) and one longer (2.61 Å) Sb–O bond lengths. There are a spread of Sb–F bond distances ranging from 1.97–2.03 Å. In the second Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three F1- atoms. There are a spread of Sb–F bond distances ranging from 1.98–2.02 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spreadmore » of S–O bond distances ranging from 1.49–1.51 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Sb3+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Sb3+, and one S6+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two K1+ and one Sb3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to one K1+ and one Sb3+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Sb3+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to three equivalent K1+ and one Sb3+ atom. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to two K1+ and one Sb3+ atom. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to three K1+ and one Sb3+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-557470
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; K2Sb2S(O2F3)2; F-K-O-S-Sb
OSTI Identifier:
1269856
DOI:
10.17188/1269856

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on K2Sb2S(O2F3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269856.
Persson, Kristin, & Project, Materials. Materials Data on K2Sb2S(O2F3)2 by Materials Project. United States. doi:10.17188/1269856.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on K2Sb2S(O2F3)2 by Materials Project". United States. doi:10.17188/1269856. https://www.osti.gov/servlets/purl/1269856. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1269856,
title = {Materials Data on K2Sb2S(O2F3)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {K2Sb2S(O2F3)2 crystallizes in the monoclinic P2_1/c 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 three O2- and five F1- atoms. There are a spread of K–O bond distances ranging from 2.89–3.11 Å. There are a spread of K–F bond distances ranging from 2.73–2.95 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to two O2- and eight F1- atoms. There are one shorter (2.84 Å) and one longer (3.25 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.77–3.20 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to two O2- and three F1- atoms. There are one shorter (2.43 Å) and one longer (2.61 Å) Sb–O bond lengths. There are a spread of Sb–F bond distances ranging from 1.97–2.03 Å. In the second Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three F1- atoms. There are a spread of Sb–F bond distances ranging from 1.98–2.02 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.49–1.51 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Sb3+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Sb3+, and one S6+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two K1+ and one Sb3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to one K1+ and one Sb3+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Sb3+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to three equivalent K1+ and one Sb3+ atom. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to two K1+ and one Sb3+ atom. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to three K1+ and one Sb3+ atom.},
doi = {10.17188/1269856},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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