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Title: Materials Data on NaB(CO2)4 by Materials Project

Abstract

NaB(CO2)4 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two NaB(CO2)4 sheets oriented in the (1, 0, 0) direction. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.51–2.62 Å. B3+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.48 Å) and two longer (1.49 Å) B–O bond length. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.22 Å) and one longer (1.33 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.22 Å) and one longer (1.33 Å) C–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+ and one C3+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one B3+ and one C3+ atom. In the third O2- site, O2- is bonded in a water-likemore » geometry to one B3+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and one C3+ atom.« less

Publication Date:
Other Number(s):
mp-559618
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; NaB(CO2)4; B-C-Na-O
OSTI Identifier:
1270950
DOI:
https://doi.org/10.17188/1270950

Citation Formats

The Materials Project. Materials Data on NaB(CO2)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270950.
The Materials Project. Materials Data on NaB(CO2)4 by Materials Project. United States. doi:https://doi.org/10.17188/1270950
The Materials Project. 2020. "Materials Data on NaB(CO2)4 by Materials Project". United States. doi:https://doi.org/10.17188/1270950. https://www.osti.gov/servlets/purl/1270950. Pub date:Fri Jul 24 00:00:00 EDT 2020
@article{osti_1270950,
title = {Materials Data on NaB(CO2)4 by Materials Project},
author = {The Materials Project},
abstractNote = {NaB(CO2)4 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two NaB(CO2)4 sheets oriented in the (1, 0, 0) direction. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.51–2.62 Å. B3+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.48 Å) and two longer (1.49 Å) B–O bond length. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.22 Å) and one longer (1.33 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.22 Å) and one longer (1.33 Å) C–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+ and one C3+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one B3+ and one C3+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one B3+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and one C3+ atom.},
doi = {10.17188/1270950},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}