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Title: Materials Data on NaB9Se8 by Materials Project

Abstract

NaB9Se8 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Na–Se bond distances ranging from 3.13–3.65 Å. There are nine inequivalent B+1.67+ sites. In the first B+1.67+ site, B+1.67+ is bonded in a single-bond geometry to one Se2- atom. The B–Se bond length is 2.02 Å. In the second B+1.67+ site, B+1.67+ is bonded in a single-bond geometry to one Se2- atom. The B–Se bond length is 2.02 Å. In the third B+1.67+ site, B+1.67+ is bonded in a single-bond geometry to one Se2- atom. The B–Se bond length is 2.02 Å. In the fourth B+1.67+ site, B+1.67+ is bonded in a trigonal planar geometry to three Se2- atoms. There are a spread of B–Se bond distances ranging from 1.93–2.01 Å. In the fifth B+1.67+ site, B+1.67+ is bonded in a single-bond geometry to one Se2- atom. The B–Se bond length is 2.03 Å. In the sixth B+1.67+ site, B+1.67+ is bonded in a single-bond geometry to one Se2- atom. The B–Se bond length is 2.02 Å. In the seventh B+1.67+ site, B+1.67+ is bonded in a trigonal planar geometry to threemore » Se2- atoms. There is two shorter (1.96 Å) and one longer (1.97 Å) B–Se bond length. In the eighth B+1.67+ site, B+1.67+ is bonded in a single-bond geometry to one Se2- atom. The B–Se bond length is 2.02 Å. In the ninth B+1.67+ site, B+1.67+ is bonded in a trigonal planar geometry to three Se2- atoms. There are a spread of B–Se bond distances ranging from 1.95–1.98 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted L-shaped geometry to two equivalent Na1+ and two B+1.67+ atoms. In the second Se2- site, Se2- is bonded in an L-shaped geometry to two B+1.67+ atoms. In the third Se2- site, Se2- is bonded in a distorted water-like geometry to one Na1+ and two B+1.67+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted single-bond geometry to one B+1.67+ atom. In the fifth Se2- site, Se2- is bonded in a 2-coordinate geometry to one Na1+ and two B+1.67+ atoms. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to one Na1+ and two B+1.67+ atoms. In the seventh Se2- site, Se2- is bonded in a 3-coordinate geometry to one Na1+ and two B+1.67+ atoms. In the eighth Se2- site, Se2- is bonded in a 2-coordinate geometry to one Na1+ and two B+1.67+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-640950
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; NaB9Se8; B-Na-Se
OSTI Identifier:
1280000
DOI:
10.17188/1280000

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on NaB9Se8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280000.
Persson, Kristin, & Project, Materials. Materials Data on NaB9Se8 by Materials Project. United States. doi:10.17188/1280000.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on NaB9Se8 by Materials Project". United States. doi:10.17188/1280000. https://www.osti.gov/servlets/purl/1280000. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1280000,
title = {Materials Data on NaB9Se8 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {NaB9Se8 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Na–Se bond distances ranging from 3.13–3.65 Å. There are nine inequivalent B+1.67+ sites. In the first B+1.67+ site, B+1.67+ is bonded in a single-bond geometry to one Se2- atom. The B–Se bond length is 2.02 Å. In the second B+1.67+ site, B+1.67+ is bonded in a single-bond geometry to one Se2- atom. The B–Se bond length is 2.02 Å. In the third B+1.67+ site, B+1.67+ is bonded in a single-bond geometry to one Se2- atom. The B–Se bond length is 2.02 Å. In the fourth B+1.67+ site, B+1.67+ is bonded in a trigonal planar geometry to three Se2- atoms. There are a spread of B–Se bond distances ranging from 1.93–2.01 Å. In the fifth B+1.67+ site, B+1.67+ is bonded in a single-bond geometry to one Se2- atom. The B–Se bond length is 2.03 Å. In the sixth B+1.67+ site, B+1.67+ is bonded in a single-bond geometry to one Se2- atom. The B–Se bond length is 2.02 Å. In the seventh B+1.67+ site, B+1.67+ is bonded in a trigonal planar geometry to three Se2- atoms. There is two shorter (1.96 Å) and one longer (1.97 Å) B–Se bond length. In the eighth B+1.67+ site, B+1.67+ is bonded in a single-bond geometry to one Se2- atom. The B–Se bond length is 2.02 Å. In the ninth B+1.67+ site, B+1.67+ is bonded in a trigonal planar geometry to three Se2- atoms. There are a spread of B–Se bond distances ranging from 1.95–1.98 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted L-shaped geometry to two equivalent Na1+ and two B+1.67+ atoms. In the second Se2- site, Se2- is bonded in an L-shaped geometry to two B+1.67+ atoms. In the third Se2- site, Se2- is bonded in a distorted water-like geometry to one Na1+ and two B+1.67+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted single-bond geometry to one B+1.67+ atom. In the fifth Se2- site, Se2- is bonded in a 2-coordinate geometry to one Na1+ and two B+1.67+ atoms. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to one Na1+ and two B+1.67+ atoms. In the seventh Se2- site, Se2- is bonded in a 3-coordinate geometry to one Na1+ and two B+1.67+ atoms. In the eighth Se2- site, Se2- is bonded in a 2-coordinate geometry to one Na1+ and two B+1.67+ atoms.},
doi = {10.17188/1280000},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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