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Title: Materials Data on Na3SrTiNb3O12 by Materials Project

Abstract

Na3SrTiNb3O12 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Na–O bond distances ranging from 2.55–2.91 Å. In the second Na1+ site, Na1+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Na–O bond distances ranging from 2.57–2.91 Å. In the third Na1+ site, Na1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Na–O bond distances ranging from 2.59–2.87 Å. Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share faces with two equivalent TiO6 octahedra and faces with six NbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.62–3.12 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NbO6 octahedra and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–13°. There is four shorter (1.98 Å) and two longer (2.00 Å) Ti–O bond length. There are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ ismore » bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent TiO6 octahedra, and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–13°. There are two shorter (2.00 Å) and four longer (2.01 Å) Nb–O bond lengths. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–22°. There are four shorter (2.00 Å) and two longer (2.01 Å) Nb–O bond lengths. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent NbO6 octahedra, and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–22°. There are two shorter (2.01 Å) and four longer (2.02 Å) Nb–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to three Na1+, one Sr2+, one Ti4+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Sr2+, and two Nb5+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to three Na1+, one Sr2+, one Ti4+, and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Sr2+, and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to three Na1+, one Sr2+, and two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to three Na1+, one Sr2+, one Ti4+, and one Nb5+ atom.« less

Publication Date:
Other Number(s):
mp-677431
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; Na3SrTiNb3O12; Na-Nb-O-Sr-Ti
OSTI Identifier:
1283344
DOI:
https://doi.org/10.17188/1283344

Citation Formats

The Materials Project. Materials Data on Na3SrTiNb3O12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1283344.
The Materials Project. Materials Data on Na3SrTiNb3O12 by Materials Project. United States. doi:https://doi.org/10.17188/1283344
The Materials Project. 2020. "Materials Data on Na3SrTiNb3O12 by Materials Project". United States. doi:https://doi.org/10.17188/1283344. https://www.osti.gov/servlets/purl/1283344. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1283344,
title = {Materials Data on Na3SrTiNb3O12 by Materials Project},
author = {The Materials Project},
abstractNote = {Na3SrTiNb3O12 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Na–O bond distances ranging from 2.55–2.91 Å. In the second Na1+ site, Na1+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Na–O bond distances ranging from 2.57–2.91 Å. In the third Na1+ site, Na1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Na–O bond distances ranging from 2.59–2.87 Å. Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share faces with two equivalent TiO6 octahedra and faces with six NbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.62–3.12 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NbO6 octahedra and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–13°. There is four shorter (1.98 Å) and two longer (2.00 Å) Ti–O bond length. There are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent TiO6 octahedra, and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–13°. There are two shorter (2.00 Å) and four longer (2.01 Å) Nb–O bond lengths. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–22°. There are four shorter (2.00 Å) and two longer (2.01 Å) Nb–O bond lengths. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent NbO6 octahedra, and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–22°. There are two shorter (2.01 Å) and four longer (2.02 Å) Nb–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to three Na1+, one Sr2+, one Ti4+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Sr2+, and two Nb5+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to three Na1+, one Sr2+, one Ti4+, and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Sr2+, and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to three Na1+, one Sr2+, and two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to three Na1+, one Sr2+, one Ti4+, and one Nb5+ atom.},
doi = {10.17188/1283344},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}