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Title: Materials Data on Na4Sc2Si4O13 by Materials Project

Abstract

Na4Sc2Si4O13 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are four 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 2.31–2.56 Å. In the second 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 2.44–2.94 Å. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.90 Å. In the fourth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–3.09 Å. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six SiO4 tetrahedra and an edgeedge with one ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.02–2.25 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six SiO4more » tetrahedra and an edgeedge with one ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.04–2.23 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three ScO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–52°. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three ScO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–44°. There are a spread of Si–O bond distances ranging from 1.62–1.70 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three ScO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–52°. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three ScO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–47°. There are a spread of Si–O bond distances ranging from 1.62–1.70 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sc3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Sc3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+, one Sc3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Sc3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Na1+, one Sc3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Sc3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, two Sc3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Sc3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Sc3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+, one Sc3+, and one Si4+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-555825
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; Na4Sc2Si4O13; Na-O-Sc-Si
OSTI Identifier:
1269009
DOI:
10.17188/1269009

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Na4Sc2Si4O13 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269009.
Persson, Kristin, & Project, Materials. Materials Data on Na4Sc2Si4O13 by Materials Project. United States. doi:10.17188/1269009.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Na4Sc2Si4O13 by Materials Project". United States. doi:10.17188/1269009. https://www.osti.gov/servlets/purl/1269009. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1269009,
title = {Materials Data on Na4Sc2Si4O13 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Na4Sc2Si4O13 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are four 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 2.31–2.56 Å. In the second 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 2.44–2.94 Å. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.90 Å. In the fourth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–3.09 Å. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six SiO4 tetrahedra and an edgeedge with one ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.02–2.25 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six SiO4 tetrahedra and an edgeedge with one ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.04–2.23 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three ScO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–52°. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three ScO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–44°. There are a spread of Si–O bond distances ranging from 1.62–1.70 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three ScO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–52°. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three ScO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–47°. There are a spread of Si–O bond distances ranging from 1.62–1.70 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sc3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Sc3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+, one Sc3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Sc3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Na1+, one Sc3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Sc3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, two Sc3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Sc3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Sc3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+, one Sc3+, and one Si4+ atom.},
doi = {10.17188/1269009},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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