DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on NaBeHCO5 by Materials Project

Abstract

NaBeCHO5 crystallizes in the tetragonal P4/mcc space group. The structure is three-dimensional. Na is bonded to seven O atoms to form distorted NaO7 pentagonal bipyramids that share corners with two equivalent NaO7 pentagonal bipyramids, corners with two equivalent BeO4 tetrahedra, and edges with five equivalent NaO7 pentagonal bipyramids. There are a spread of Na–O bond distances ranging from 2.29–2.74 Å. Be is bonded to four O atoms to form BeO4 tetrahedra that share corners with two equivalent NaO7 pentagonal bipyramids and corners with two equivalent BeO4 tetrahedra. All Be–O bond lengths are 1.64 Å. C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.28 Å) and two longer (1.30 Å) C–O bond length. H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are four inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to four equivalent Na and one C atom. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Be and one H atom. In the third O site, O is bonded in a distorted trigonal planar geometrymore » to one Na, one Be, and one C atom. In the fourth O site, O is bonded in a single-bond geometry to one Na atom.« less

Publication Date:
Other Number(s):
mp-1210975
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; NaBeHCO5; Be-C-H-Na-O
OSTI Identifier:
1724837
DOI:
https://doi.org/10.17188/1724837

Citation Formats

The Materials Project. Materials Data on NaBeHCO5 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1724837.
The Materials Project. Materials Data on NaBeHCO5 by Materials Project. United States. doi:https://doi.org/10.17188/1724837
The Materials Project. 2019. "Materials Data on NaBeHCO5 by Materials Project". United States. doi:https://doi.org/10.17188/1724837. https://www.osti.gov/servlets/purl/1724837. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1724837,
title = {Materials Data on NaBeHCO5 by Materials Project},
author = {The Materials Project},
abstractNote = {NaBeCHO5 crystallizes in the tetragonal P4/mcc space group. The structure is three-dimensional. Na is bonded to seven O atoms to form distorted NaO7 pentagonal bipyramids that share corners with two equivalent NaO7 pentagonal bipyramids, corners with two equivalent BeO4 tetrahedra, and edges with five equivalent NaO7 pentagonal bipyramids. There are a spread of Na–O bond distances ranging from 2.29–2.74 Å. Be is bonded to four O atoms to form BeO4 tetrahedra that share corners with two equivalent NaO7 pentagonal bipyramids and corners with two equivalent BeO4 tetrahedra. All Be–O bond lengths are 1.64 Å. C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.28 Å) and two longer (1.30 Å) C–O bond length. H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are four inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to four equivalent Na and one C atom. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Be and one H atom. In the third O site, O is bonded in a distorted trigonal planar geometry to one Na, one Be, and one C atom. In the fourth O site, O is bonded in a single-bond geometry to one Na atom.},
doi = {10.17188/1724837},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}