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Title: Materials Data on NaSiBO4 by Materials Project

Abstract

NaBSiO4 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.60–2.70 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with six equivalent SiO4 tetrahedra, edges with three equivalent BO4 tetrahedra, and a faceface with one NaO6 octahedra. There are three shorter (2.28 Å) and three longer (2.41 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent BO4 tetrahedra, corners with six equivalent SiO4 tetrahedra, and a faceface with one NaO6 pentagonal pyramid. There are three shorter (2.41 Å) and three longer (2.60 Å) Na–O bond lengths. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent SiO4 tetrahedra, and an edgeedge with one NaO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 62–71°. There are a spread of B–O bond distancesmore » ranging from 1.48–1.50 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent NaO6 octahedra, corners with two equivalent NaO6 pentagonal pyramids, and corners with four equivalent BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–84°. There is one shorter (1.63 Å) and three longer (1.64 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one B3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one B3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one B3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one B3+, and one Si4+ atom.« less

Publication Date:
Other Number(s):
mp-554947
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; NaSiBO4; B-Na-O-Si
OSTI Identifier:
1268270
DOI:
10.17188/1268270

Citation Formats

The Materials Project. Materials Data on NaSiBO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268270.
The Materials Project. Materials Data on NaSiBO4 by Materials Project. United States. doi:10.17188/1268270.
The Materials Project. 2020. "Materials Data on NaSiBO4 by Materials Project". United States. doi:10.17188/1268270. https://www.osti.gov/servlets/purl/1268270. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1268270,
title = {Materials Data on NaSiBO4 by Materials Project},
author = {The Materials Project},
abstractNote = {NaBSiO4 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.60–2.70 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with six equivalent SiO4 tetrahedra, edges with three equivalent BO4 tetrahedra, and a faceface with one NaO6 octahedra. There are three shorter (2.28 Å) and three longer (2.41 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent BO4 tetrahedra, corners with six equivalent SiO4 tetrahedra, and a faceface with one NaO6 pentagonal pyramid. There are three shorter (2.41 Å) and three longer (2.60 Å) Na–O bond lengths. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent SiO4 tetrahedra, and an edgeedge with one NaO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 62–71°. There are a spread of B–O bond distances ranging from 1.48–1.50 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent NaO6 octahedra, corners with two equivalent NaO6 pentagonal pyramids, and corners with four equivalent BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–84°. There is one shorter (1.63 Å) and three longer (1.64 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one B3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one B3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one B3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one B3+, and one Si4+ atom.},
doi = {10.17188/1268270},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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