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Title: Materials Data on Na3Sb5O14 by Materials Project

Abstract

Na3Sb5O14 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are one shorter (2.25 Å) and two longer (2.67 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a 1-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.22–2.84 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–3.02 Å. There are four inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of Sb–O bond distances ranging from 1.96–2.11 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of Sb–O bond distances ranging from 1.94–2.16 Å. In the third Sb5+ site, Sb5+more » is bonded to six O2- atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 36–55°. There are a spread of Sb–O bond distances ranging from 1.95–2.09 Å. In the fourth Sb5+ site, Sb5+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Sb–O bond distances ranging from 1.99–2.06 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Sb5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Sb5+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Na1+ and two Sb5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Sb5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and two equivalent Sb5+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to one Na1+ and three Sb5+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Sb5+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two Sb5+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two equivalent Sb5+ atoms.« less

Publication Date:
Other Number(s):
mp-779294
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; Na3Sb5O14; Na-O-Sb
OSTI Identifier:
1306200
DOI:
10.17188/1306200

Citation Formats

The Materials Project. Materials Data on Na3Sb5O14 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1306200.
The Materials Project. Materials Data on Na3Sb5O14 by Materials Project. United States. doi:10.17188/1306200.
The Materials Project. 2020. "Materials Data on Na3Sb5O14 by Materials Project". United States. doi:10.17188/1306200. https://www.osti.gov/servlets/purl/1306200. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1306200,
title = {Materials Data on Na3Sb5O14 by Materials Project},
author = {The Materials Project},
abstractNote = {Na3Sb5O14 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are one shorter (2.25 Å) and two longer (2.67 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a 1-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.22–2.84 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–3.02 Å. There are four inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of Sb–O bond distances ranging from 1.96–2.11 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of Sb–O bond distances ranging from 1.94–2.16 Å. In the third Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 36–55°. There are a spread of Sb–O bond distances ranging from 1.95–2.09 Å. In the fourth Sb5+ site, Sb5+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Sb–O bond distances ranging from 1.99–2.06 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Sb5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Sb5+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Na1+ and two Sb5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Sb5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and two equivalent Sb5+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to one Na1+ and three Sb5+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Sb5+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two Sb5+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two equivalent Sb5+ atoms.},
doi = {10.17188/1306200},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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