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Title: Materials Data on TcBi3O8 by Materials Project

Abstract

TcBi3O8 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Tc7+ sites. In the first Tc7+ site, Tc7+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.74 Å) and one longer (1.76 Å) Tc–O bond length. In the second Tc7+ site, Tc7+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.74 Å) and one longer (1.75 Å) Tc–O bond length. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.89 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–3.03 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Tc7+ atom. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three equivalent Bi3+ atoms. In the third O2- site, O2- is bonded to four Bi3+ atoms to form distorted corner-sharing OBi4 tetrahedra. In themore » fourth O2- site, O2- is bonded in a single-bond geometry to one Tc7+ and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Tc7+ and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Bi3+ atoms. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Tc7+ and three equivalent Bi3+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-554435
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; TcBi3O8; Bi-O-Tc
OSTI Identifier:
1267900
DOI:
10.17188/1267900

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on TcBi3O8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1267900.
Persson, Kristin, & Project, Materials. Materials Data on TcBi3O8 by Materials Project. United States. doi:10.17188/1267900.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on TcBi3O8 by Materials Project". United States. doi:10.17188/1267900. https://www.osti.gov/servlets/purl/1267900. Pub date:Sat May 30 00:00:00 EDT 2020
@article{osti_1267900,
title = {Materials Data on TcBi3O8 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {TcBi3O8 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Tc7+ sites. In the first Tc7+ site, Tc7+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.74 Å) and one longer (1.76 Å) Tc–O bond length. In the second Tc7+ site, Tc7+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.74 Å) and one longer (1.75 Å) Tc–O bond length. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.89 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–3.03 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Tc7+ atom. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three equivalent Bi3+ atoms. In the third O2- site, O2- is bonded to four Bi3+ atoms to form distorted corner-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Tc7+ and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Tc7+ and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Bi3+ atoms. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Tc7+ and three equivalent Bi3+ atoms.},
doi = {10.17188/1267900},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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