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Title: Materials Data on NaHCO3 by Materials Project

Abstract

NaHCO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing NaO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Na–O bond distances ranging from 2.38–2.52 Å. C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.57 Å) H–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+ and one H1+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one C4+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one C4+ atom.

Authors:
Publication Date:
Other Number(s):
mp-1192213
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; NaHCO3; C-H-Na-O
OSTI Identifier:
1758203
DOI:
https://doi.org/10.17188/1758203

Citation Formats

The Materials Project. Materials Data on NaHCO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1758203.
The Materials Project. Materials Data on NaHCO3 by Materials Project. United States. doi:https://doi.org/10.17188/1758203
The Materials Project. 2020. "Materials Data on NaHCO3 by Materials Project". United States. doi:https://doi.org/10.17188/1758203. https://www.osti.gov/servlets/purl/1758203. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1758203,
title = {Materials Data on NaHCO3 by Materials Project},
author = {The Materials Project},
abstractNote = {NaHCO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing NaO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Na–O bond distances ranging from 2.38–2.52 Å. C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.57 Å) H–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+ and one H1+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one C4+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one C4+ atom.},
doi = {10.17188/1758203},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {9}
}