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Title: Materials Data on Ti4Tl2O9 by Materials Project

Abstract

Tl2Ti4O9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.77–2.29 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Ti–O bond distances ranging from 1.80–2.25 Å. In the third Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.73–2.37 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Ti–O bond distances ranging from 1.81–2.20 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.83–3.21 Å. In the second Tl1+ site, Tl1+ is bondedmore » in a 6-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.73–3.06 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two equivalent Tl1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Ti4+ and six Tl1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to two Ti4+ and two equivalent Tl1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two Ti4+ and two equivalent Tl1+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two Ti4+ and two equivalent Tl1+ atoms. In the sixth O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the seventh O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the ninth O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids.« less

Publication Date:
Other Number(s):
mp-540598
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; Ti4Tl2O9; O-Ti-Tl
OSTI Identifier:
1264409
DOI:
10.17188/1264409

Citation Formats

The Materials Project. Materials Data on Ti4Tl2O9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1264409.
The Materials Project. Materials Data on Ti4Tl2O9 by Materials Project. United States. doi:10.17188/1264409.
The Materials Project. 2020. "Materials Data on Ti4Tl2O9 by Materials Project". United States. doi:10.17188/1264409. https://www.osti.gov/servlets/purl/1264409. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1264409,
title = {Materials Data on Ti4Tl2O9 by Materials Project},
author = {The Materials Project},
abstractNote = {Tl2Ti4O9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.77–2.29 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Ti–O bond distances ranging from 1.80–2.25 Å. In the third Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.73–2.37 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Ti–O bond distances ranging from 1.81–2.20 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.83–3.21 Å. In the second Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.73–3.06 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two equivalent Tl1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Ti4+ and six Tl1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to two Ti4+ and two equivalent Tl1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two Ti4+ and two equivalent Tl1+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two Ti4+ and two equivalent Tl1+ atoms. In the sixth O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the seventh O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the ninth O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids.},
doi = {10.17188/1264409},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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