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Title: Materials Data on TiNbTlO5 by Materials Project

Abstract

TiNbTlO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Ti–O bond distances ranging from 1.80–2.29 Å. Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.81–2.40 Å. Tl1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.86–3.26 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti4+, one Nb5+, and two equivalent Tl1+ atoms. In the third O2- site, O2- is bonded in a linear geometry to one Ti4+, one Nb5+, and two equivalent Tl1+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Ti4+ and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bondmore » geometry to one Nb5+ and four equivalent Tl1+ atoms.« less

Publication Date:
Other Number(s):
mp-1216909
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; TiNbTlO5; Nb-O-Ti-Tl
OSTI Identifier:
1651999
DOI:
https://doi.org/10.17188/1651999

Citation Formats

The Materials Project. Materials Data on TiNbTlO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1651999.
The Materials Project. Materials Data on TiNbTlO5 by Materials Project. United States. doi:https://doi.org/10.17188/1651999
The Materials Project. 2020. "Materials Data on TiNbTlO5 by Materials Project". United States. doi:https://doi.org/10.17188/1651999. https://www.osti.gov/servlets/purl/1651999. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1651999,
title = {Materials Data on TiNbTlO5 by Materials Project},
author = {The Materials Project},
abstractNote = {TiNbTlO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Ti–O bond distances ranging from 1.80–2.29 Å. Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.81–2.40 Å. Tl1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.86–3.26 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti4+, one Nb5+, and two equivalent Tl1+ atoms. In the third O2- site, O2- is bonded in a linear geometry to one Ti4+, one Nb5+, and two equivalent Tl1+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Ti4+ and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Nb5+ and four equivalent Tl1+ atoms.},
doi = {10.17188/1651999},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}