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Title: Materials Data on NaSbCO2F3 by Materials Project

Abstract

NaCSbO2F3 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two NaCSbO2F3 sheets oriented in the (1, 0, 0) direction. Na1+ is bonded to one O2- and five F1- atoms to form a mixture of distorted edge and corner-sharing NaOF5 octahedra. The corner-sharing octahedral tilt angles are 69°. The Na–O bond length is 2.53 Å. There are a spread of Na–F bond distances ranging from 2.25–2.40 Å. C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. Sb3+ is bonded in a 6-coordinate geometry to three F1- atoms. There are a spread of Sb–F bond distances ranging from 1.98–2.06 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one C3+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one Sb3+ atom. In the second F1- site, F1- is bondedmore » in a distorted bent 150 degrees geometry to one Na1+ and one Sb3+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one Sb3+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-554239
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; NaSbCO2F3; C-F-Na-O-Sb
OSTI Identifier:
1267810
DOI:
10.17188/1267810

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on NaSbCO2F3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1267810.
Persson, Kristin, & Project, Materials. Materials Data on NaSbCO2F3 by Materials Project. United States. doi:10.17188/1267810.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on NaSbCO2F3 by Materials Project". United States. doi:10.17188/1267810. https://www.osti.gov/servlets/purl/1267810. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1267810,
title = {Materials Data on NaSbCO2F3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {NaCSbO2F3 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two NaCSbO2F3 sheets oriented in the (1, 0, 0) direction. Na1+ is bonded to one O2- and five F1- atoms to form a mixture of distorted edge and corner-sharing NaOF5 octahedra. The corner-sharing octahedral tilt angles are 69°. The Na–O bond length is 2.53 Å. There are a spread of Na–F bond distances ranging from 2.25–2.40 Å. C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. Sb3+ is bonded in a 6-coordinate geometry to three F1- atoms. There are a spread of Sb–F bond distances ranging from 1.98–2.06 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one C3+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one Sb3+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one Sb3+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one Sb3+ atom.},
doi = {10.17188/1267810},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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