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Title: Materials Data on NaTb(SiO3)2 by Materials Project

Abstract

NaTb(SiO3)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one NaTb(SiO3)2 sheet oriented in the (1, 1, -1) direction. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to two equivalent Si4+ and two equivalent O2- atoms. Both Na–Si bond lengths are 2.16 Å. Both Na–O bond lengths are 1.87 Å. In the second Na1+ site, Na1+ is bonded in a single-bond geometry to one O2- atom. The Na–O bond length is 1.51 Å. There are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Tb–O bond lengths are 2.24 Å. In the second Tb3+ site, Tb3+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Tb–O bond distances ranging from 1.82–2.23 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a distorted single-bond geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 0.99–1.86 Å. In the second Si4+ site, Si4+ is bonded in a 3-coordinate geometry to three O2- atoms. Theremore » are a spread of Si–O bond distances ranging from 1.57–2.02 Å. In the third Si4+ site, Si4+ is bonded in a 2-coordinate geometry to one Na1+ and three O2- atoms. There are a spread of Si–O bond distances ranging from 1.50–2.09 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted L-shaped geometry to one Tb3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Tb3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Tb3+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ atom.« less

Publication Date:
Other Number(s):
mp-1193942
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; NaTb(SiO3)2; Na-O-Si-Tb
OSTI Identifier:
1686565
DOI:
https://doi.org/10.17188/1686565

Citation Formats

The Materials Project. Materials Data on NaTb(SiO3)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1686565.
The Materials Project. Materials Data on NaTb(SiO3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1686565
The Materials Project. 2019. "Materials Data on NaTb(SiO3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1686565. https://www.osti.gov/servlets/purl/1686565. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1686565,
title = {Materials Data on NaTb(SiO3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {NaTb(SiO3)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one NaTb(SiO3)2 sheet oriented in the (1, 1, -1) direction. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to two equivalent Si4+ and two equivalent O2- atoms. Both Na–Si bond lengths are 2.16 Å. Both Na–O bond lengths are 1.87 Å. In the second Na1+ site, Na1+ is bonded in a single-bond geometry to one O2- atom. The Na–O bond length is 1.51 Å. There are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Tb–O bond lengths are 2.24 Å. In the second Tb3+ site, Tb3+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Tb–O bond distances ranging from 1.82–2.23 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a distorted single-bond geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 0.99–1.86 Å. In the second Si4+ site, Si4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.57–2.02 Å. In the third Si4+ site, Si4+ is bonded in a 2-coordinate geometry to one Na1+ and three O2- atoms. There are a spread of Si–O bond distances ranging from 1.50–2.09 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted L-shaped geometry to one Tb3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Tb3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Tb3+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ atom.},
doi = {10.17188/1686565},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}