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Title: Materials Data on NaB3SeO7 by Materials Project

Abstract

NaB3SeO7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–3.05 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.65–1.81 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two B3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and two B3+more » atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one B3+, and one Se4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one B3+, and one Se4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one Se4+ atom.« less

Publication Date:
Other Number(s):
mp-1202375
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; NaB3SeO7; B-Na-O-Se
OSTI Identifier:
1677209
DOI:
https://doi.org/10.17188/1677209

Citation Formats

The Materials Project. Materials Data on NaB3SeO7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1677209.
The Materials Project. Materials Data on NaB3SeO7 by Materials Project. United States. doi:https://doi.org/10.17188/1677209
The Materials Project. 2020. "Materials Data on NaB3SeO7 by Materials Project". United States. doi:https://doi.org/10.17188/1677209. https://www.osti.gov/servlets/purl/1677209. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1677209,
title = {Materials Data on NaB3SeO7 by Materials Project},
author = {The Materials Project},
abstractNote = {NaB3SeO7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–3.05 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.65–1.81 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two B3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one B3+, and one Se4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one B3+, and one Se4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one Se4+ atom.},
doi = {10.17188/1677209},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}