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Title: Materials Data on Na3Bi(BO3)2 by Materials Project

Abstract

Na3Bi(BO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.46 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.48 Å. In the third Na1+ site, Na1+ is bonded in a trigonal pyramidal geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.21–2.37 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 is two shorter (1.39 Å) and one longer (1.41 Å) B–O bond length. 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 1.38–1.40 Å. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.32–2.93 Å. There are six inequivalent O2- sites. In themore » first O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one B3+, and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one B3+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one B3+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+, one B3+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one B3+, and two equivalent Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one B3+, and one Bi3+ atom.« less

Publication Date:
Other Number(s):
mp-775830
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; Na3Bi(BO3)2; B-Bi-Na-O
OSTI Identifier:
1303625
DOI:
https://doi.org/10.17188/1303625

Citation Formats

The Materials Project. Materials Data on Na3Bi(BO3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1303625.
The Materials Project. Materials Data on Na3Bi(BO3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1303625
The Materials Project. 2020. "Materials Data on Na3Bi(BO3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1303625. https://www.osti.gov/servlets/purl/1303625. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1303625,
title = {Materials Data on Na3Bi(BO3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Na3Bi(BO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.46 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.48 Å. In the third Na1+ site, Na1+ is bonded in a trigonal pyramidal geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.21–2.37 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 is two shorter (1.39 Å) and one longer (1.41 Å) B–O bond length. 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 1.38–1.40 Å. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.32–2.93 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one B3+, and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one B3+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one B3+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+, one B3+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one B3+, and two equivalent Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one B3+, and one Bi3+ atom.},
doi = {10.17188/1303625},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}