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Title: Materials Data on NaBi3(IO2)2 by Materials Project

Abstract

NaBi3(O2I)2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to four equivalent O2- and four I1- atoms. All Na–O bond lengths are 2.42 Å. There are two shorter (3.57 Å) and two longer (3.62 Å) Na–I bond lengths. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four I1- atoms. All Bi–O bond lengths are 2.26 Å. There are two shorter (3.62 Å) and two longer (3.66 Å) Bi–I bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four I1- atoms. All Bi–O bond lengths are 2.29 Å. There are two shorter (3.63 Å) and two longer (3.67 Å) Bi–I bond lengths. In the third Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four I1- atoms. All Bi–O bond lengths are 2.29 Å. There are two shorter (3.62 Å) and two longer (3.66 Å) Bi–I bond lengths. O2- is bonded to one Na1+ and three Bi3+ atoms to form a mixture of edge and corner-sharing ONaBi3 tetrahedra. There are twomore » inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted body-centered cubic geometry to two equivalent Na1+ and six Bi3+ atoms. In the second I1- site, I1- is bonded in a distorted body-centered cubic geometry to two equivalent Na1+ and six Bi3+ atoms.« less

Publication Date:
Other Number(s):
mp-1220823
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; NaBi3(IO2)2; Bi-I-Na-O
OSTI Identifier:
1743884
DOI:
https://doi.org/10.17188/1743884

Citation Formats

The Materials Project. Materials Data on NaBi3(IO2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1743884.
The Materials Project. Materials Data on NaBi3(IO2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1743884
The Materials Project. 2020. "Materials Data on NaBi3(IO2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1743884. https://www.osti.gov/servlets/purl/1743884. Pub date:Sat May 09 00:00:00 EDT 2020
@article{osti_1743884,
title = {Materials Data on NaBi3(IO2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {NaBi3(O2I)2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to four equivalent O2- and four I1- atoms. All Na–O bond lengths are 2.42 Å. There are two shorter (3.57 Å) and two longer (3.62 Å) Na–I bond lengths. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four I1- atoms. All Bi–O bond lengths are 2.26 Å. There are two shorter (3.62 Å) and two longer (3.66 Å) Bi–I bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four I1- atoms. All Bi–O bond lengths are 2.29 Å. There are two shorter (3.63 Å) and two longer (3.67 Å) Bi–I bond lengths. In the third Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four I1- atoms. All Bi–O bond lengths are 2.29 Å. There are two shorter (3.62 Å) and two longer (3.66 Å) Bi–I bond lengths. O2- is bonded to one Na1+ and three Bi3+ atoms to form a mixture of edge and corner-sharing ONaBi3 tetrahedra. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted body-centered cubic geometry to two equivalent Na1+ and six Bi3+ atoms. In the second I1- site, I1- is bonded in a distorted body-centered cubic geometry to two equivalent Na1+ and six Bi3+ atoms.},
doi = {10.17188/1743884},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}