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Title: Materials Data on NaYTiO4 by Materials Project

Abstract

NaYTiO4 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.98 Å. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.19–2.72 Å. Ti4+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.76–2.51 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five equivalent Na1+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Y3+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Na1+, two equivalent Y3+, and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Y3+ and two equivalent Ti4+ atoms to form distorted edge-sharing OY2Ti2 tetrahedra.

Authors:
Publication Date:
Other Number(s):
mp-18005
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; NaYTiO4; Na-O-Ti-Y
OSTI Identifier:
1192830
DOI:
https://doi.org/10.17188/1192830

Citation Formats

The Materials Project. Materials Data on NaYTiO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1192830.
The Materials Project. Materials Data on NaYTiO4 by Materials Project. United States. doi:https://doi.org/10.17188/1192830
The Materials Project. 2020. "Materials Data on NaYTiO4 by Materials Project". United States. doi:https://doi.org/10.17188/1192830. https://www.osti.gov/servlets/purl/1192830. Pub date:Fri Jul 24 00:00:00 EDT 2020
@article{osti_1192830,
title = {Materials Data on NaYTiO4 by Materials Project},
author = {The Materials Project},
abstractNote = {NaYTiO4 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.98 Å. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.19–2.72 Å. Ti4+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.76–2.51 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five equivalent Na1+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Y3+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Na1+, two equivalent Y3+, and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Y3+ and two equivalent Ti4+ atoms to form distorted edge-sharing OY2Ti2 tetrahedra.},
doi = {10.17188/1192830},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}