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Title: Materials Data on Na3BeAl(SiO4)2 by Materials Project

Abstract

Na3BeAl(SiO4)2 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.52 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.68 Å. Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. There is two shorter (1.64 Å) and two longer (1.66 Å) Be–O bond length. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. All Al–O bond lengths are 1.77 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent BeO4 tetrahedra and corners with two equivalent AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Al3+, and one Si4+ atom. In themore » second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Be2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Be2+, and one Si4+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-556258
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; Na3BeAl(SiO4)2; Al-Be-Na-O-Si
OSTI Identifier:
1269258
DOI:
10.17188/1269258

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Na3BeAl(SiO4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269258.
Persson, Kristin, & Project, Materials. Materials Data on Na3BeAl(SiO4)2 by Materials Project. United States. doi:10.17188/1269258.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Na3BeAl(SiO4)2 by Materials Project". United States. doi:10.17188/1269258. https://www.osti.gov/servlets/purl/1269258. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1269258,
title = {Materials Data on Na3BeAl(SiO4)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Na3BeAl(SiO4)2 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.52 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.68 Å. Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. There is two shorter (1.64 Å) and two longer (1.66 Å) Be–O bond length. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. All Al–O bond lengths are 1.77 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent BeO4 tetrahedra and corners with two equivalent AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Be2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Be2+, and one Si4+ atom.},
doi = {10.17188/1269258},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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