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Title: Materials Data on Na3LaTi2Nb2O12 by Materials Project

Abstract

Na3LaTi2Nb2O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to twelve O2- atoms to form distorted NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, faces with four equivalent TiO6 octahedra, and faces with four equivalent NbO6 octahedra. There are a spread of Na–O bond distances ranging from 2.54–2.99 Å. In the second 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 2.62–2.97 Å. In the third Na1+ site, Na1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Na–O bond distances ranging from 2.66–3.09 Å. La3+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.49–2.81 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent NbO6 octahedra and faces with two equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–22°. There are a spread of Ti–O bond distances ranging from 1.93–2.01 Å. Nb5+ ismore » bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with two equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–22°. There are a spread of Nb–O bond distances ranging from 1.93–2.11 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+, one La3+, one Ti4+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+, one La3+, one Ti4+, and one Nb5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Na1+, one Ti4+, and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one La3+, one Ti4+, and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one La3+, one Ti4+, and one Nb5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one La3+, one Ti4+, and one Nb5+ atom.« less

Publication Date:
Other Number(s):
mp-1221230
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; Na3LaTi2Nb2O12; La-Na-Nb-O-Ti
OSTI Identifier:
1751230
DOI:
https://doi.org/10.17188/1751230

Citation Formats

The Materials Project. Materials Data on Na3LaTi2Nb2O12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1751230.
The Materials Project. Materials Data on Na3LaTi2Nb2O12 by Materials Project. United States. doi:https://doi.org/10.17188/1751230
The Materials Project. 2020. "Materials Data on Na3LaTi2Nb2O12 by Materials Project". United States. doi:https://doi.org/10.17188/1751230. https://www.osti.gov/servlets/purl/1751230. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1751230,
title = {Materials Data on Na3LaTi2Nb2O12 by Materials Project},
author = {The Materials Project},
abstractNote = {Na3LaTi2Nb2O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to twelve O2- atoms to form distorted NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, faces with four equivalent TiO6 octahedra, and faces with four equivalent NbO6 octahedra. There are a spread of Na–O bond distances ranging from 2.54–2.99 Å. In the second 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 2.62–2.97 Å. In the third Na1+ site, Na1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Na–O bond distances ranging from 2.66–3.09 Å. La3+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.49–2.81 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent NbO6 octahedra and faces with two equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–22°. There are a spread of Ti–O bond distances ranging from 1.93–2.01 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with two equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–22°. There are a spread of Nb–O bond distances ranging from 1.93–2.11 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+, one La3+, one Ti4+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+, one La3+, one Ti4+, and one Nb5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Na1+, one Ti4+, and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one La3+, one Ti4+, and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one La3+, one Ti4+, and one Nb5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one La3+, one Ti4+, and one Nb5+ atom.},
doi = {10.17188/1751230},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}