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Title: Materials Data on YTiNbO6 by Materials Project

Abstract

YNbTiO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.30–2.56 Å. Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.39 Å. Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Nb–O bond distances ranging from 1.85–2.30 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+, one Ti4+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+, one Ti4+, and one Nb5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Y3+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Y3+ and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ti4+ and one Nb5+ atom.more » In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two equivalent Nb5+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1216120
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; YTiNbO6; Nb-O-Ti-Y
OSTI Identifier:
1746556
DOI:
https://doi.org/10.17188/1746556

Citation Formats

The Materials Project. Materials Data on YTiNbO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1746556.
The Materials Project. Materials Data on YTiNbO6 by Materials Project. United States. doi:https://doi.org/10.17188/1746556
The Materials Project. 2020. "Materials Data on YTiNbO6 by Materials Project". United States. doi:https://doi.org/10.17188/1746556. https://www.osti.gov/servlets/purl/1746556. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1746556,
title = {Materials Data on YTiNbO6 by Materials Project},
author = {The Materials Project},
abstractNote = {YNbTiO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.30–2.56 Å. Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.39 Å. Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Nb–O bond distances ranging from 1.85–2.30 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+, one Ti4+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+, one Ti4+, and one Nb5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Y3+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Y3+ and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ti4+ and one Nb5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two equivalent Nb5+ atoms.},
doi = {10.17188/1746556},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}