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Title: Materials Data on NaSb2(OF3)2 by Materials Project

Abstract

NaSb2(OF3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na is bonded in a 7-coordinate geometry to one O and six F atoms. The Na–O bond length is 2.35 Å. There are a spread of Na–F bond distances ranging from 2.34–2.80 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to one O and four F atoms to form distorted SbOF4 square pyramids that share a cornercorner with one SbO2F3 trigonal bipyramid and an edgeedge with one SbOF4 square pyramid. The Sb–O bond length is 1.96 Å. There are a spread of Sb–F bond distances ranging from 1.92–2.20 Å. In the second Sb site, Sb is bonded to two O and three F atoms to form corner-sharing SbO2F3 trigonal bipyramids. There is one shorter (1.85 Å) and one longer (2.00 Å) Sb–O bond length. There are a spread of Sb–F bond distances ranging from 1.92–1.98 Å. There are two inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two Sb atoms. In the second O site, O is bonded in a bent 150 degrees geometry to one Na and one Sb atom.more » There are six inequivalent F sites. In the first F site, F is bonded in a 3-coordinate geometry to two equivalent Na and one Sb atom. In the second F site, F is bonded in a single-bond geometry to one Sb atom. In the third F site, F is bonded in a bent 120 degrees geometry to one Na and one Sb atom. In the fourth F site, F is bonded in a water-like geometry to one Na and one Sb atom. In the fifth F site, F is bonded in a bent 120 degrees geometry to two equivalent Sb atoms. In the sixth F site, F is bonded in a 3-coordinate geometry to two equivalent Na and one Sb atom.« less

Publication Date:
Other Number(s):
mp-1202286
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; NaSb2(OF3)2; F-Na-O-Sb
OSTI Identifier:
1680640
DOI:
https://doi.org/10.17188/1680640

Citation Formats

The Materials Project. Materials Data on NaSb2(OF3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1680640.
The Materials Project. Materials Data on NaSb2(OF3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1680640
The Materials Project. 2020. "Materials Data on NaSb2(OF3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1680640. https://www.osti.gov/servlets/purl/1680640. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1680640,
title = {Materials Data on NaSb2(OF3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {NaSb2(OF3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na is bonded in a 7-coordinate geometry to one O and six F atoms. The Na–O bond length is 2.35 Å. There are a spread of Na–F bond distances ranging from 2.34–2.80 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to one O and four F atoms to form distorted SbOF4 square pyramids that share a cornercorner with one SbO2F3 trigonal bipyramid and an edgeedge with one SbOF4 square pyramid. The Sb–O bond length is 1.96 Å. There are a spread of Sb–F bond distances ranging from 1.92–2.20 Å. In the second Sb site, Sb is bonded to two O and three F atoms to form corner-sharing SbO2F3 trigonal bipyramids. There is one shorter (1.85 Å) and one longer (2.00 Å) Sb–O bond length. There are a spread of Sb–F bond distances ranging from 1.92–1.98 Å. There are two inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two Sb atoms. In the second O site, O is bonded in a bent 150 degrees geometry to one Na and one Sb atom. There are six inequivalent F sites. In the first F site, F is bonded in a 3-coordinate geometry to two equivalent Na and one Sb atom. In the second F site, F is bonded in a single-bond geometry to one Sb atom. In the third F site, F is bonded in a bent 120 degrees geometry to one Na and one Sb atom. In the fourth F site, F is bonded in a water-like geometry to one Na and one Sb atom. In the fifth F site, F is bonded in a bent 120 degrees geometry to two equivalent Sb atoms. In the sixth F site, F is bonded in a 3-coordinate geometry to two equivalent Na and one Sb atom.},
doi = {10.17188/1680640},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}