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Title: Materials Data on Tc6BiO18 by Materials Project

Abstract

Tc6BiO18 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Tc+5.50+ sites. In the first Tc+5.50+ site, Tc+5.50+ is bonded to six O2- atoms to form corner-sharing TcO6 octahedra. The corner-sharing octahedra tilt angles range from 30–41°. There are a spread of Tc–O bond distances ranging from 1.84–2.03 Å. In the second Tc+5.50+ site, Tc+5.50+ is bonded to six O2- atoms to form corner-sharing TcO6 octahedra. The corner-sharing octahedra tilt angles range from 31–54°. There are a spread of Tc–O bond distances ranging from 1.81–2.12 Å. In the third Tc+5.50+ site, Tc+5.50+ is bonded to six O2- atoms to form corner-sharing TcO6 octahedra. The corner-sharing octahedra tilt angles range from 28–52°. There are a spread of Tc–O bond distances ranging from 1.84–2.07 Å. In the fourth Tc+5.50+ site, Tc+5.50+ is bonded to six O2- atoms to form corner-sharing TcO6 octahedra. The corner-sharing octahedra tilt angles range from 30–52°. There are a spread of Tc–O bond distances ranging from 1.84–2.06 Å. In the fifth Tc+5.50+ site, Tc+5.50+ is bonded to six O2- atoms to form corner-sharing TcO6 octahedra. The corner-sharing octahedra tilt angles range from 30–53°. There are a spread of Tc–O bond distances rangingmore » from 1.86–2.06 Å. In the sixth Tc+5.50+ site, Tc+5.50+ is bonded to six O2- atoms to form corner-sharing TcO6 octahedra. The corner-sharing octahedra tilt angles range from 28–52°. There are a spread of Tc–O bond distances ranging from 1.88–2.01 Å. In the seventh Tc+5.50+ site, Tc+5.50+ is bonded to six O2- atoms to form corner-sharing TcO6 octahedra. The corner-sharing octahedra tilt angles range from 31–52°. There are a spread of Tc–O bond distances ranging from 1.84–2.14 Å. In the eighth Tc+5.50+ site, Tc+5.50+ is bonded to six O2- atoms to form corner-sharing TcO6 octahedra. The corner-sharing octahedra tilt angles range from 31–38°. There are a spread of Tc–O bond distances ranging from 1.85–2.00 Å. In the ninth Tc+5.50+ site, Tc+5.50+ is bonded to six O2- atoms to form corner-sharing TcO6 octahedra. The corner-sharing octahedra tilt angles range from 30–53°. There are a spread of Tc–O bond distances ranging from 1.85–2.08 Å. In the tenth Tc+5.50+ site, Tc+5.50+ is bonded to six O2- atoms to form corner-sharing TcO6 octahedra. The corner-sharing octahedra tilt angles range from 25–53°. There are a spread of Tc–O bond distances ranging from 1.87–2.01 Å. In the eleventh Tc+5.50+ site, Tc+5.50+ is bonded to six O2- atoms to form corner-sharing TcO6 octahedra. The corner-sharing octahedra tilt angles range from 25–54°. There are a spread of Tc–O bond distances ranging from 1.83–2.09 Å. In the twelfth Tc+5.50+ site, Tc+5.50+ is bonded to six O2- atoms to form corner-sharing TcO6 octahedra. The corner-sharing octahedra tilt angles range from 30–53°. There are a spread of Tc–O bond distances ranging from 1.86–2.04 Å. 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 2.16–2.97 Å. In the second Bi3+ site, Bi3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.87 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Tc+5.50+ and one Bi3+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Tc+5.50+ and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Tc+5.50+ and one Bi3+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Tc+5.50+ and one Bi3+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Tc+5.50+ and one Bi3+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Tc+5.50+ and one Bi3+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Tc+5.50+ and one Bi3+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Tc+5.50+ and one Bi3+ atom. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to two Tc+5.50+ and one Bi3+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Tc+5.50+ and one Bi3+ atom. In the twenty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the twenty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the thirtieth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the thirty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the thirty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Tc+5.50+ and one Bi3+ atom. In the thirty-third O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Tc+5.50+ and one Bi3+ atom. In the thirty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the thirty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-685477
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; Tc6BiO18; Bi-O-Tc
OSTI Identifier:
1284185
DOI:
https://doi.org/10.17188/1284185

Citation Formats

The Materials Project. Materials Data on Tc6BiO18 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1284185.
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The Materials Project. Materials Data on Tc6BiO18 by Materials Project. United States. doi:https://doi.org/10.17188/1284185
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The Materials Project. 2020. "Materials Data on Tc6BiO18 by Materials Project". United States. doi:https://doi.org/10.17188/1284185. https://www.osti.gov/servlets/purl/1284185. Pub date:Thu Apr 30 00:00:00 EDT 2020
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@article{osti_1284185,
title = {Materials Data on Tc6BiO18 by Materials Project},
author = {The Materials Project},
abstractNote = {Tc6BiO18 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Tc+5.50+ sites. In the first Tc+5.50+ site, Tc+5.50+ is bonded to six O2- atoms to form corner-sharing TcO6 octahedra. The corner-sharing octahedra tilt angles range from 30–41°. There are a spread of Tc–O bond distances ranging from 1.84–2.03 Å. In the second Tc+5.50+ site, Tc+5.50+ is bonded to six O2- atoms to form corner-sharing TcO6 octahedra. The corner-sharing octahedra tilt angles range from 31–54°. There are a spread of Tc–O bond distances ranging from 1.81–2.12 Å. In the third Tc+5.50+ site, Tc+5.50+ is bonded to six O2- atoms to form corner-sharing TcO6 octahedra. The corner-sharing octahedra tilt angles range from 28–52°. There are a spread of Tc–O bond distances ranging from 1.84–2.07 Å. In the fourth Tc+5.50+ site, Tc+5.50+ is bonded to six O2- atoms to form corner-sharing TcO6 octahedra. The corner-sharing octahedra tilt angles range from 30–52°. There are a spread of Tc–O bond distances ranging from 1.84–2.06 Å. In the fifth Tc+5.50+ site, Tc+5.50+ is bonded to six O2- atoms to form corner-sharing TcO6 octahedra. The corner-sharing octahedra tilt angles range from 30–53°. There are a spread of Tc–O bond distances ranging from 1.86–2.06 Å. In the sixth Tc+5.50+ site, Tc+5.50+ is bonded to six O2- atoms to form corner-sharing TcO6 octahedra. The corner-sharing octahedra tilt angles range from 28–52°. There are a spread of Tc–O bond distances ranging from 1.88–2.01 Å. In the seventh Tc+5.50+ site, Tc+5.50+ is bonded to six O2- atoms to form corner-sharing TcO6 octahedra. The corner-sharing octahedra tilt angles range from 31–52°. There are a spread of Tc–O bond distances ranging from 1.84–2.14 Å. In the eighth Tc+5.50+ site, Tc+5.50+ is bonded to six O2- atoms to form corner-sharing TcO6 octahedra. The corner-sharing octahedra tilt angles range from 31–38°. There are a spread of Tc–O bond distances ranging from 1.85–2.00 Å. In the ninth Tc+5.50+ site, Tc+5.50+ is bonded to six O2- atoms to form corner-sharing TcO6 octahedra. The corner-sharing octahedra tilt angles range from 30–53°. There are a spread of Tc–O bond distances ranging from 1.85–2.08 Å. In the tenth Tc+5.50+ site, Tc+5.50+ is bonded to six O2- atoms to form corner-sharing TcO6 octahedra. The corner-sharing octahedra tilt angles range from 25–53°. There are a spread of Tc–O bond distances ranging from 1.87–2.01 Å. In the eleventh Tc+5.50+ site, Tc+5.50+ is bonded to six O2- atoms to form corner-sharing TcO6 octahedra. The corner-sharing octahedra tilt angles range from 25–54°. There are a spread of Tc–O bond distances ranging from 1.83–2.09 Å. In the twelfth Tc+5.50+ site, Tc+5.50+ is bonded to six O2- atoms to form corner-sharing TcO6 octahedra. The corner-sharing octahedra tilt angles range from 30–53°. There are a spread of Tc–O bond distances ranging from 1.86–2.04 Å. 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 2.16–2.97 Å. In the second Bi3+ site, Bi3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.87 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Tc+5.50+ and one Bi3+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Tc+5.50+ and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Tc+5.50+ and one Bi3+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Tc+5.50+ and one Bi3+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Tc+5.50+ and one Bi3+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Tc+5.50+ and one Bi3+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Tc+5.50+ and one Bi3+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Tc+5.50+ and one Bi3+ atom. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to two Tc+5.50+ and one Bi3+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Tc+5.50+ and one Bi3+ atom. In the twenty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the twenty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the thirtieth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the thirty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the thirty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Tc+5.50+ and one Bi3+ atom. In the thirty-third O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Tc+5.50+ and one Bi3+ atom. In the thirty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the thirty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms.},
doi = {10.17188/1284185},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Apr 30 00:00:00 EDT 2020},
month = {Thu Apr 30 00:00:00 EDT 2020}
}
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DOI: https://doi.org/10.17188/1284185
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