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Title: Materials Data on Na3VIO13 by Materials Project

Abstract

Na3VO13I crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.32–2.71 Å. In the second Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.32–2.81 Å. In the third Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.31–2.99 Å. V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.69–2.43 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two Na atoms. In the second O site, O is bonded in a water-like geometry to one Na and one O atom. The O–O bond length is 1.23 Å. In the third O site, O is bonded in a water-like geometry to one Na and one I atom. The O–I bond length is 1.83 Å. Inmore » the fourth O site, O is bonded in a water-like geometry to one Na and one I atom. The O–I bond length is 1.90 Å. In the fifth O site, O is bonded to three Na and one I atom to form a mixture of edge and corner-sharing ONa3I tetrahedra. The O–I bond length is 1.87 Å. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one V atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one Na and one V atom. In the eighth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na, one V, and one I atom. The O–I bond length is 1.99 Å. In the ninth O site, O is bonded in a 3-coordinate geometry to one Na, one V, and one I atom. The O–I bond length is 1.98 Å. In the tenth O site, O is bonded to two equivalent Na, two equivalent V, and one I atom to form distorted ONa2V2I trigonal bipyramids that share a cornercorner with one ONa3I tetrahedra, an edgeedge with one ONa3I tetrahedra, and edges with two equivalent ONa2V2I trigonal bipyramids. The O–I bond length is 1.97 Å. In the eleventh O site, O is bonded in a linear geometry to one Na and one O atom. The O–O bond length is 1.21 Å. In the twelfth O site, O is bonded in a distorted single-bond geometry to one Na and one O atom. In the thirteenth O site, O is bonded in a distorted trigonal planar geometry to two Na and one O atom. I is bonded in an octahedral geometry to six O atoms.« less

Publication Date:
Other Number(s):
mp-1203585
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; Na3VIO13; I-Na-O-V
OSTI Identifier:
1716848
DOI:
https://doi.org/10.17188/1716848

Citation Formats

The Materials Project. Materials Data on Na3VIO13 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1716848.
The Materials Project. Materials Data on Na3VIO13 by Materials Project. United States. doi:https://doi.org/10.17188/1716848
The Materials Project. 2019. "Materials Data on Na3VIO13 by Materials Project". United States. doi:https://doi.org/10.17188/1716848. https://www.osti.gov/servlets/purl/1716848. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1716848,
title = {Materials Data on Na3VIO13 by Materials Project},
author = {The Materials Project},
abstractNote = {Na3VO13I crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.32–2.71 Å. In the second Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.32–2.81 Å. In the third Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.31–2.99 Å. V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.69–2.43 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two Na atoms. In the second O site, O is bonded in a water-like geometry to one Na and one O atom. The O–O bond length is 1.23 Å. In the third O site, O is bonded in a water-like geometry to one Na and one I atom. The O–I bond length is 1.83 Å. In the fourth O site, O is bonded in a water-like geometry to one Na and one I atom. The O–I bond length is 1.90 Å. In the fifth O site, O is bonded to three Na and one I atom to form a mixture of edge and corner-sharing ONa3I tetrahedra. The O–I bond length is 1.87 Å. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one V atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one Na and one V atom. In the eighth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na, one V, and one I atom. The O–I bond length is 1.99 Å. In the ninth O site, O is bonded in a 3-coordinate geometry to one Na, one V, and one I atom. The O–I bond length is 1.98 Å. In the tenth O site, O is bonded to two equivalent Na, two equivalent V, and one I atom to form distorted ONa2V2I trigonal bipyramids that share a cornercorner with one ONa3I tetrahedra, an edgeedge with one ONa3I tetrahedra, and edges with two equivalent ONa2V2I trigonal bipyramids. The O–I bond length is 1.97 Å. In the eleventh O site, O is bonded in a linear geometry to one Na and one O atom. The O–O bond length is 1.21 Å. In the twelfth O site, O is bonded in a distorted single-bond geometry to one Na and one O atom. In the thirteenth O site, O is bonded in a distorted trigonal planar geometry to two Na and one O atom. I is bonded in an octahedral geometry to six O atoms.},
doi = {10.17188/1716848},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}