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Title: Materials Data on Tl3Os3O10 by Materials Project

Abstract

Os3Tl3O10 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are two inequivalent Os+5.67+ sites. In the first Os+5.67+ site, Os+5.67+ is bonded to six O2- atoms to form OsO6 octahedra that share corners with six OsO6 octahedra, edges with two equivalent TlO8 hexagonal bipyramids, and edges with four equivalent TlO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 36–46°. There are a spread of Os–O bond distances ranging from 1.95–2.00 Å. In the second Os+5.67+ site, Os+5.67+ is bonded to six O2- atoms to form OsO6 octahedra that share corners with six OsO6 octahedra, edges with two equivalent TlO8 hexagonal bipyramids, and edges with four equivalent TlO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 36–42°. There is two shorter (1.94 Å) and four longer (1.99 Å) Os–O bond length. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded to seven O2- atoms to form distorted TlO7 hexagonal pyramids that share corners with three equivalent TlO7 hexagonal pyramids, edges with two equivalent TlO8 hexagonal bipyramids, an edgeedge with one TlO7 hexagonal pyramid, and edges with six OsO6 octahedra. There are a spread of Tl–O bond distances ranging from 2.42–2.74more » Å. In the second Tl1+ site, Tl1+ is bonded to eight O2- atoms to form distorted TlO8 hexagonal bipyramids that share edges with two equivalent TlO8 hexagonal bipyramids, edges with four equivalent TlO7 hexagonal pyramids, and edges with six OsO6 octahedra. There are a spread of Tl–O bond distances ranging from 2.21–2.64 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Os+5.67+ and two equivalent Tl1+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Os+5.67+ and two Tl1+ atoms. In the third O2- site, O2- is bonded to four Tl1+ atoms to form corner-sharing OTl4 tetrahedra. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Os+5.67+ and two equivalent Tl1+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Os+5.67+ and two equivalent Tl1+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Os+5.67+ and two equivalent Tl1+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-867626
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; Tl3Os3O10; O-Os-Tl
OSTI Identifier:
1312097
DOI:
https://doi.org/10.17188/1312097

Citation Formats

The Materials Project. Materials Data on Tl3Os3O10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1312097.
The Materials Project. Materials Data on Tl3Os3O10 by Materials Project. United States. doi:https://doi.org/10.17188/1312097
The Materials Project. 2020. "Materials Data on Tl3Os3O10 by Materials Project". United States. doi:https://doi.org/10.17188/1312097. https://www.osti.gov/servlets/purl/1312097. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1312097,
title = {Materials Data on Tl3Os3O10 by Materials Project},
author = {The Materials Project},
abstractNote = {Os3Tl3O10 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are two inequivalent Os+5.67+ sites. In the first Os+5.67+ site, Os+5.67+ is bonded to six O2- atoms to form OsO6 octahedra that share corners with six OsO6 octahedra, edges with two equivalent TlO8 hexagonal bipyramids, and edges with four equivalent TlO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 36–46°. There are a spread of Os–O bond distances ranging from 1.95–2.00 Å. In the second Os+5.67+ site, Os+5.67+ is bonded to six O2- atoms to form OsO6 octahedra that share corners with six OsO6 octahedra, edges with two equivalent TlO8 hexagonal bipyramids, and edges with four equivalent TlO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 36–42°. There is two shorter (1.94 Å) and four longer (1.99 Å) Os–O bond length. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded to seven O2- atoms to form distorted TlO7 hexagonal pyramids that share corners with three equivalent TlO7 hexagonal pyramids, edges with two equivalent TlO8 hexagonal bipyramids, an edgeedge with one TlO7 hexagonal pyramid, and edges with six OsO6 octahedra. There are a spread of Tl–O bond distances ranging from 2.42–2.74 Å. In the second Tl1+ site, Tl1+ is bonded to eight O2- atoms to form distorted TlO8 hexagonal bipyramids that share edges with two equivalent TlO8 hexagonal bipyramids, edges with four equivalent TlO7 hexagonal pyramids, and edges with six OsO6 octahedra. There are a spread of Tl–O bond distances ranging from 2.21–2.64 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Os+5.67+ and two equivalent Tl1+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Os+5.67+ and two Tl1+ atoms. In the third O2- site, O2- is bonded to four Tl1+ atoms to form corner-sharing OTl4 tetrahedra. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Os+5.67+ and two equivalent Tl1+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Os+5.67+ and two equivalent Tl1+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Os+5.67+ and two equivalent Tl1+ atoms.},
doi = {10.17188/1312097},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}