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Title: Materials Data on Na2BeO2 by Materials Project

Abstract

Na2BeO2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are eight 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 2.44–2.72 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 2.26–2.43 Å. In the third 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 2.26–2.43 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share a cornercorner with one BeO4 tetrahedra, corners with two equivalent NaO4 trigonal pyramids, and an edgeedge with one BeO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.30–2.44 Å. In the fifth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share a cornercorner with one BeO4 tetrahedra, corners with two equivalent NaO4 trigonal pyramids, and an edgeedge with one BeO4 tetrahedra. There are a spread of Na–Omore » bond distances ranging from 2.30–2.43 Å. In the sixth 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 2.44–2.74 Å. In the seventh 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 2.26–2.36 Å. In the eighth 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 2.27–2.36 Å. There are four inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Be–O bond distances ranging from 1.53–1.59 Å. In the second Be2+ site, Be2+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Be–O bond distances ranging from 1.53–1.59 Å. In the third Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share a cornercorner with one NaO4 trigonal pyramid, an edgeedge with one BeO4 tetrahedra, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Be–O bond distances ranging from 1.65–1.71 Å. In the fourth Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share a cornercorner with one NaO4 trigonal pyramid, an edgeedge with one BeO4 tetrahedra, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Be–O bond distances ranging from 1.65–1.71 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five Na1+ and one Be2+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five Na1+ and one Be2+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Na1+ and two Be2+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Na1+ and two Be2+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+ and two Be2+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+ and two Be2+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two Be2+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two Be2+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-28588
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; Na2BeO2; Be-Na-O
OSTI Identifier:
1202687
DOI:
https://doi.org/10.17188/1202687

Citation Formats

The Materials Project. Materials Data on Na2BeO2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1202687.
The Materials Project. Materials Data on Na2BeO2 by Materials Project. United States. doi:https://doi.org/10.17188/1202687
The Materials Project. 2020. "Materials Data on Na2BeO2 by Materials Project". United States. doi:https://doi.org/10.17188/1202687. https://www.osti.gov/servlets/purl/1202687. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1202687,
title = {Materials Data on Na2BeO2 by Materials Project},
author = {The Materials Project},
abstractNote = {Na2BeO2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are eight 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 2.44–2.72 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 2.26–2.43 Å. In the third 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 2.26–2.43 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share a cornercorner with one BeO4 tetrahedra, corners with two equivalent NaO4 trigonal pyramids, and an edgeedge with one BeO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.30–2.44 Å. In the fifth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share a cornercorner with one BeO4 tetrahedra, corners with two equivalent NaO4 trigonal pyramids, and an edgeedge with one BeO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.30–2.43 Å. In the sixth 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 2.44–2.74 Å. In the seventh 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 2.26–2.36 Å. In the eighth 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 2.27–2.36 Å. There are four inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Be–O bond distances ranging from 1.53–1.59 Å. In the second Be2+ site, Be2+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Be–O bond distances ranging from 1.53–1.59 Å. In the third Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share a cornercorner with one NaO4 trigonal pyramid, an edgeedge with one BeO4 tetrahedra, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Be–O bond distances ranging from 1.65–1.71 Å. In the fourth Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share a cornercorner with one NaO4 trigonal pyramid, an edgeedge with one BeO4 tetrahedra, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Be–O bond distances ranging from 1.65–1.71 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five Na1+ and one Be2+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five Na1+ and one Be2+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Na1+ and two Be2+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Na1+ and two Be2+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+ and two Be2+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+ and two Be2+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two Be2+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two Be2+ atoms.},
doi = {10.17188/1202687},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}