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Title: Materials Data on NaScB2O5 by Materials Project

Abstract

NaScB2O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.90 Å. Sc3+ is bonded to six O2- atoms to form edge-sharing ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.05–2.16 Å. There are two inequivalent B3+ sites. In the first 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 1.36–1.42 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 1.35–1.43 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Na1+ and two B3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Sc3+, and one B3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Sc3+, and one B3+ atom. In the fourth O2-more » site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Sc3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sc3+, and one B3+ atom.« less

Publication Date:
Other Number(s):
mp-555447
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; NaScB2O5; B-Na-O-Sc
OSTI Identifier:
1268808
DOI:
10.17188/1268808

Citation Formats

The Materials Project. Materials Data on NaScB2O5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268808.
The Materials Project. Materials Data on NaScB2O5 by Materials Project. United States. doi:10.17188/1268808.
The Materials Project. 2020. "Materials Data on NaScB2O5 by Materials Project". United States. doi:10.17188/1268808. https://www.osti.gov/servlets/purl/1268808. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1268808,
title = {Materials Data on NaScB2O5 by Materials Project},
author = {The Materials Project},
abstractNote = {NaScB2O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.90 Å. Sc3+ is bonded to six O2- atoms to form edge-sharing ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.05–2.16 Å. There are two inequivalent B3+ sites. In the first 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 1.36–1.42 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 1.35–1.43 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Na1+ and two B3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Sc3+, and one B3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Sc3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Sc3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sc3+, and one B3+ atom.},
doi = {10.17188/1268808},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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