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Title: Materials Data on Tl8Os8O27 by Materials Project

Abstract

Os8Tl8O27 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are two inequivalent Os+5.75+ sites. In the first Os+5.75+ site, Os+5.75+ is bonded to six O2- atoms to form OsO6 octahedra that share corners with six OsO6 octahedra, edges with four equivalent TlO8 hexagonal bipyramids, and edges with two equivalent TlO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 31–46°. There are a spread of Os–O bond distances ranging from 1.91–1.99 Å. In the second Os+5.75+ site, Os+5.75+ 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 35–46°. There are a spread of Os–O bond distances ranging from 1.93–2.00 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded to eight O2- atoms to form distorted TlO8 hexagonal bipyramids that share edges with four equivalent TlO8 hexagonal bipyramids, edges with two equivalent TlO7 hexagonal pyramids, and edges with six OsO6 octahedra. There are a spread of Tl–O bond distances ranging from 2.23–2.62 Å. In the second Tl1+ site, Tl1+ is bondedmore » 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 2.39–2.79 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Os+5.75+ and two equivalent Tl1+ atoms. In the second O2- site, O2- is bonded to four equivalent Tl1+ atoms to form corner-sharing OTl4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Os+5.75+ and two equivalent Tl1+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Os+5.75+ and two equivalent Tl1+ atoms. In the fifth O2- site, O2- is bonded to four Tl1+ atoms to form corner-sharing OTl4 tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Os+5.75+ and two Tl1+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Os+5.75+ and two equivalent Tl1+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Os+5.75+ and two equivalent Tl1+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Os+5.75+ and two equivalent Tl1+ atoms.« less

Publication Date:
Other Number(s):
mp-757458
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; Tl8Os8O27; O-Os-Tl
OSTI Identifier:
1290813
DOI:
https://doi.org/10.17188/1290813

Citation Formats

The Materials Project. Materials Data on Tl8Os8O27 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1290813.
The Materials Project. Materials Data on Tl8Os8O27 by Materials Project. United States. doi:https://doi.org/10.17188/1290813
The Materials Project. 2020. "Materials Data on Tl8Os8O27 by Materials Project". United States. doi:https://doi.org/10.17188/1290813. https://www.osti.gov/servlets/purl/1290813. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1290813,
title = {Materials Data on Tl8Os8O27 by Materials Project},
author = {The Materials Project},
abstractNote = {Os8Tl8O27 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are two inequivalent Os+5.75+ sites. In the first Os+5.75+ site, Os+5.75+ is bonded to six O2- atoms to form OsO6 octahedra that share corners with six OsO6 octahedra, edges with four equivalent TlO8 hexagonal bipyramids, and edges with two equivalent TlO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 31–46°. There are a spread of Os–O bond distances ranging from 1.91–1.99 Å. In the second Os+5.75+ site, Os+5.75+ 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 35–46°. There are a spread of Os–O bond distances ranging from 1.93–2.00 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded to eight O2- atoms to form distorted TlO8 hexagonal bipyramids that share edges with four equivalent TlO8 hexagonal bipyramids, edges with two equivalent TlO7 hexagonal pyramids, and edges with six OsO6 octahedra. There are a spread of Tl–O bond distances ranging from 2.23–2.62 Å. In the second 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 2.39–2.79 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Os+5.75+ and two equivalent Tl1+ atoms. In the second O2- site, O2- is bonded to four equivalent Tl1+ atoms to form corner-sharing OTl4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Os+5.75+ and two equivalent Tl1+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Os+5.75+ and two equivalent Tl1+ atoms. In the fifth O2- site, O2- is bonded to four Tl1+ atoms to form corner-sharing OTl4 tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Os+5.75+ and two Tl1+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Os+5.75+ and two equivalent Tl1+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Os+5.75+ and two equivalent Tl1+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Os+5.75+ and two equivalent Tl1+ atoms.},
doi = {10.17188/1290813},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}