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Title: Materials Data on Na2B2Se7 by Materials Project

Abstract

Na2B2Se7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six Se+1.14- atoms. There are a spread of Na–Se bond distances ranging from 3.07–3.42 Å. B3+ is bonded to four Se+1.14- atoms to form corner-sharing BSe4 tetrahedra. There are a spread of B–Se bond distances ranging from 2.05–2.07 Å. There are four inequivalent Se+1.14- sites. In the first Se+1.14- site, Se+1.14- is bonded in a water-like geometry to two equivalent B3+ atoms. In the second Se+1.14- site, Se+1.14- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one B3+ atom. In the third Se+1.14- site, Se+1.14- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one B3+ atom. In the fourth Se+1.14- site, Se+1.14- is bonded in a distorted single-bond geometry to two equivalent Na1+ and one B3+ atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-5004
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; Na2B2Se7; B-Na-Se
OSTI Identifier:
1208557
DOI:
10.17188/1208557

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Na2B2Se7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1208557.
Persson, Kristin, & Project, Materials. Materials Data on Na2B2Se7 by Materials Project. United States. doi:10.17188/1208557.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Na2B2Se7 by Materials Project". United States. doi:10.17188/1208557. https://www.osti.gov/servlets/purl/1208557. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1208557,
title = {Materials Data on Na2B2Se7 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Na2B2Se7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six Se+1.14- atoms. There are a spread of Na–Se bond distances ranging from 3.07–3.42 Å. B3+ is bonded to four Se+1.14- atoms to form corner-sharing BSe4 tetrahedra. There are a spread of B–Se bond distances ranging from 2.05–2.07 Å. There are four inequivalent Se+1.14- sites. In the first Se+1.14- site, Se+1.14- is bonded in a water-like geometry to two equivalent B3+ atoms. In the second Se+1.14- site, Se+1.14- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one B3+ atom. In the third Se+1.14- site, Se+1.14- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one B3+ atom. In the fourth Se+1.14- site, Se+1.14- is bonded in a distorted single-bond geometry to two equivalent Na1+ and one B3+ atom.},
doi = {10.17188/1208557},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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