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Title: Materials Data on Nb8Tl8O25 by Materials Project

Abstract

Nb8Tl8O25 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and edges with four TlO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 38–39°. There are four shorter (2.02 Å) and two longer (2.03 Å) Nb–O bond lengths. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and edges with two TlO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 38–39°. There are four shorter (2.02 Å) and two longer (2.03 Å) Nb–O bond lengths. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and edges with two equivalent TlO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 38–39°. There are a spread of Nb–O bond distances ranging from 2.01–2.03 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and edges with fourmore » TlO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 38–39°. There are three shorter (2.02 Å) and three longer (2.03 Å) Nb–O bond lengths. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 38–39°. There are five shorter (2.02 Å) and one longer (2.03 Å) Nb–O bond lengths. In the sixth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and edges with six TlO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 38–39°. There are three shorter (2.01 Å) and three longer (2.03 Å) Nb–O bond lengths. There are six inequivalent Tl+1.25+ sites. In the first Tl+1.25+ site, Tl+1.25+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.77–2.83 Å. In the second Tl+1.25+ site, Tl+1.25+ is bonded to seven O2- atoms to form distorted TlO7 hexagonal pyramids that share corners with two TlO7 hexagonal pyramids, edges with three TlO7 hexagonal pyramids, and edges with six NbO6 octahedra. There are a spread of Tl–O bond distances ranging from 2.39–2.80 Å. In the third Tl+1.25+ site, Tl+1.25+ is bonded to seven O2- atoms to form distorted TlO7 hexagonal pyramids that share corners with two equivalent TlO7 hexagonal pyramids, edges with three TlO7 hexagonal pyramids, and edges with six NbO6 octahedra. There are a spread of Tl–O bond distances ranging from 2.39–2.80 Å. In the fourth Tl+1.25+ site, Tl+1.25+ is bonded to seven O2- atoms to form distorted TlO7 hexagonal pyramids that share edges with three TlO7 hexagonal pyramids and edges with six NbO6 octahedra. There are a spread of Tl–O bond distances ranging from 2.37–2.80 Å. In the fifth Tl+1.25+ site, Tl+1.25+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.78–2.83 Å. In the sixth Tl+1.25+ site, Tl+1.25+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.78–2.83 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl+1.25+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two equivalent Tl+1.25+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl+1.25+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl+1.25+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and two Tl+1.25+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and two Tl+1.25+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Tl+1.25+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Tl+1.25+ atoms. In the ninth O2- site, O2- is bonded in a tetrahedral geometry to four Tl+1.25+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Tl+1.25+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two equivalent Tl+1.25+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two equivalent Tl+1.25+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl+1.25+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl+1.25+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and two Tl+1.25+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Nb5+ and two Tl+1.25+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two equivalent Tl+1.25+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-758350
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; Nb8Tl8O25; Nb-O-Tl
OSTI Identifier:
1291065
DOI:
10.17188/1291065

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Nb8Tl8O25 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1291065.
Persson, Kristin, & Project, Materials. Materials Data on Nb8Tl8O25 by Materials Project. United States. doi:10.17188/1291065.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Nb8Tl8O25 by Materials Project". United States. doi:10.17188/1291065. https://www.osti.gov/servlets/purl/1291065. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1291065,
title = {Materials Data on Nb8Tl8O25 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Nb8Tl8O25 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and edges with four TlO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 38–39°. There are four shorter (2.02 Å) and two longer (2.03 Å) Nb–O bond lengths. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and edges with two TlO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 38–39°. There are four shorter (2.02 Å) and two longer (2.03 Å) Nb–O bond lengths. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and edges with two equivalent TlO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 38–39°. There are a spread of Nb–O bond distances ranging from 2.01–2.03 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and edges with four TlO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 38–39°. There are three shorter (2.02 Å) and three longer (2.03 Å) Nb–O bond lengths. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 38–39°. There are five shorter (2.02 Å) and one longer (2.03 Å) Nb–O bond lengths. In the sixth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and edges with six TlO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 38–39°. There are three shorter (2.01 Å) and three longer (2.03 Å) Nb–O bond lengths. There are six inequivalent Tl+1.25+ sites. In the first Tl+1.25+ site, Tl+1.25+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.77–2.83 Å. In the second Tl+1.25+ site, Tl+1.25+ is bonded to seven O2- atoms to form distorted TlO7 hexagonal pyramids that share corners with two TlO7 hexagonal pyramids, edges with three TlO7 hexagonal pyramids, and edges with six NbO6 octahedra. There are a spread of Tl–O bond distances ranging from 2.39–2.80 Å. In the third Tl+1.25+ site, Tl+1.25+ is bonded to seven O2- atoms to form distorted TlO7 hexagonal pyramids that share corners with two equivalent TlO7 hexagonal pyramids, edges with three TlO7 hexagonal pyramids, and edges with six NbO6 octahedra. There are a spread of Tl–O bond distances ranging from 2.39–2.80 Å. In the fourth Tl+1.25+ site, Tl+1.25+ is bonded to seven O2- atoms to form distorted TlO7 hexagonal pyramids that share edges with three TlO7 hexagonal pyramids and edges with six NbO6 octahedra. There are a spread of Tl–O bond distances ranging from 2.37–2.80 Å. In the fifth Tl+1.25+ site, Tl+1.25+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.78–2.83 Å. In the sixth Tl+1.25+ site, Tl+1.25+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.78–2.83 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl+1.25+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two equivalent Tl+1.25+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl+1.25+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl+1.25+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and two Tl+1.25+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and two Tl+1.25+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Tl+1.25+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Tl+1.25+ atoms. In the ninth O2- site, O2- is bonded in a tetrahedral geometry to four Tl+1.25+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Tl+1.25+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two equivalent Tl+1.25+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two equivalent Tl+1.25+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl+1.25+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl+1.25+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and two Tl+1.25+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Nb5+ and two Tl+1.25+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two equivalent Tl+1.25+ atoms.},
doi = {10.17188/1291065},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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