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Title: Materials Data on Na3Ca(BO2)5 by Materials Project

Abstract

CaNa3B5O10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.57 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.77 Å. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.99 Å. Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share an edgeedge with one CaO6 octahedra and an edgeedge with one BO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.23–2.50 Å. There are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share an edgeedge with one CaO6 octahedra. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms.more » There are a spread of B–O bond distances ranging from 1.33–1.42 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 1.33–1.43 Å. In the fourth 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 1.34–1.41 Å. In the fifth 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 1.34–1.42 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Ca2+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Ca2+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Ca2+, and two B3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Ca2+, and two B3+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Ca2+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two B3+ atoms.« less

Authors:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1277789
Report Number(s):
mp-614628
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; Na3Ca(BO2)5; B-Ca-Na-O

Citation Formats

The Materials Project. Materials Data on Na3Ca(BO2)5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1277789.
The Materials Project. Materials Data on Na3Ca(BO2)5 by Materials Project. United States. https://doi.org/10.17188/1277789
The Materials Project. 2020. "Materials Data on Na3Ca(BO2)5 by Materials Project". United States. https://doi.org/10.17188/1277789. https://www.osti.gov/servlets/purl/1277789.
@article{osti_1277789,
title = {Materials Data on Na3Ca(BO2)5 by Materials Project},
author = {The Materials Project},
abstractNote = {CaNa3B5O10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.57 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.77 Å. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.99 Å. Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share an edgeedge with one CaO6 octahedra and an edgeedge with one BO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.23–2.50 Å. There are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share an edgeedge with one CaO6 octahedra. There are a spread of B–O bond distances ranging from 1.47–1.51 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 1.33–1.42 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 1.33–1.43 Å. In the fourth 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 1.34–1.41 Å. In the fifth 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 1.34–1.42 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Ca2+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Ca2+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Ca2+, and two B3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Ca2+, and two B3+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Ca2+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two B3+ atoms.},
doi = {10.17188/1277789},
url = {https://www.osti.gov/biblio/1277789}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Mon Jul 20 00:00:00 EDT 2020},
month = {Mon Jul 20 00:00:00 EDT 2020}
}