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Title: Materials Data on NaYbTi2O6 by Materials Project

Abstract

NaYbTi2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Na1+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.70 Å. Yb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.38–2.64 Å. Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 17–29°. There are a spread of Ti–O bond distances ranging from 1.91–2.02 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Yb3+, and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Yb3+, and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, one Yb3+, and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two equivalent Yb3+, and two equivalent Ti4+ atoms.

Publication Date:
Other Number(s):
mp-1220739
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; NaYbTi2O6; Na-O-Ti-Yb
OSTI Identifier:
1672783
DOI:
https://doi.org/10.17188/1672783

Citation Formats

The Materials Project. Materials Data on NaYbTi2O6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1672783.
The Materials Project. Materials Data on NaYbTi2O6 by Materials Project. United States. doi:https://doi.org/10.17188/1672783
The Materials Project. 2020. "Materials Data on NaYbTi2O6 by Materials Project". United States. doi:https://doi.org/10.17188/1672783. https://www.osti.gov/servlets/purl/1672783. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1672783,
title = {Materials Data on NaYbTi2O6 by Materials Project},
author = {The Materials Project},
abstractNote = {NaYbTi2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Na1+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.70 Å. Yb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.38–2.64 Å. Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 17–29°. There are a spread of Ti–O bond distances ranging from 1.91–2.02 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Yb3+, and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Yb3+, and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, one Yb3+, and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two equivalent Yb3+, and two equivalent Ti4+ atoms.},
doi = {10.17188/1672783},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}