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Title: Materials Data on Ba6Ti2Nb10Si8O51 by Materials Project

Abstract

Ba6Ti2Nb10Si8O51 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.87–3.12 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.85–3.15 Å. In the third Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.85–3.30 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.89–3.14 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to thirteen O2- atoms. There are a spread of Ba–O bond distances ranging from 2.85–3.31 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to thirteen O2- atoms. There are a spread of Ba–O bond distances ranging from 2.90–3.35 Å. Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids thatmore » share corners with three NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–29°. There are a spread of Ti–O bond distances ranging from 1.74–1.99 Å. There are five inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three NbO6 octahedra, corners with two SiO4 tetrahedra, and a cornercorner with one TiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 3–37°. There are a spread of Nb–O bond distances ranging from 1.93–2.13 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–32°. There are a spread of Nb–O bond distances ranging from 1.94–2.10 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three NbO6 octahedra, corners with two SiO4 tetrahedra, and a cornercorner with one TiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 7–32°. There are a spread of Nb–O bond distances ranging from 1.95–2.07 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–32°. There are a spread of Nb–O bond distances ranging from 1.94–2.08 Å. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three NbO6 octahedra, corners with two SiO4 tetrahedra, and a cornercorner with one TiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 3–37°. There are a spread of Nb–O bond distances ranging from 1.93–2.14 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two NbO6 octahedra, a cornercorner with one SiO4 tetrahedra, and a cornercorner with one TiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 32°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two NbO6 octahedra, a cornercorner with one SiO4 tetrahedra, and a cornercorner with one TiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 32°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three NbO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three NbO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Ti4+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Ti4+, and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Nb5+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to three Ba2+ and two equivalent Nb5+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one Nb5+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to two Ba2+ and two equivalent Nb5+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Nb5+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Nb5+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ba2+, one Nb5+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ba2+, one Nb5+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Nb5+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ba2+, one Nb5+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Ti4+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a linear geometry to three Ba2+ and two equivalent Nb5+ atoms. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Ti4+, and one Nb5+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the twenty-first O2- site, O2- is bonded in a linear geometry to three Ba2+ and two equivalent Nb5+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ba2+, one Nb5+, and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ba2+, one Nb5+, and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Nb5+, and one Si4+ atom. In the twenty-fifth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ba2+, one Nb5+, and one Si4+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Nb5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a linear geometry to two Ba2+ and two equivalent Nb5+ atoms.« less

Publication Date:
Other Number(s):
mp-1173098
DOE Contract Number:  
AC02-05CH11231
Research Org.:
LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Collaborations:
The Materials Project; MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE; Ba-Nb-O-Si-Ti; Ba6Ti2Nb10Si8O51; crystal structure
OSTI Identifier:
1744208
DOI:
https://doi.org/10.17188/1744208

Citation Formats

Materials Data on Ba6Ti2Nb10Si8O51 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1744208.
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Materials Data on Ba6Ti2Nb10Si8O51 by Materials Project. United States. doi:https://doi.org/10.17188/1744208
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2020. "Materials Data on Ba6Ti2Nb10Si8O51 by Materials Project". United States. doi:https://doi.org/10.17188/1744208. https://www.osti.gov/servlets/purl/1744208. Pub date:Thu Apr 30 04:00:00 UTC 2020
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@article{osti_1744208,
title = {Materials Data on Ba6Ti2Nb10Si8O51 by Materials Project},
abstractNote = {Ba6Ti2Nb10Si8O51 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.87–3.12 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.85–3.15 Å. In the third Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.85–3.30 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.89–3.14 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to thirteen O2- atoms. There are a spread of Ba–O bond distances ranging from 2.85–3.31 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to thirteen O2- atoms. There are a spread of Ba–O bond distances ranging from 2.90–3.35 Å. Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with three NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–29°. There are a spread of Ti–O bond distances ranging from 1.74–1.99 Å. There are five inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three NbO6 octahedra, corners with two SiO4 tetrahedra, and a cornercorner with one TiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 3–37°. There are a spread of Nb–O bond distances ranging from 1.93–2.13 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–32°. There are a spread of Nb–O bond distances ranging from 1.94–2.10 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three NbO6 octahedra, corners with two SiO4 tetrahedra, and a cornercorner with one TiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 7–32°. There are a spread of Nb–O bond distances ranging from 1.95–2.07 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–32°. There are a spread of Nb–O bond distances ranging from 1.94–2.08 Å. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three NbO6 octahedra, corners with two SiO4 tetrahedra, and a cornercorner with one TiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 3–37°. There are a spread of Nb–O bond distances ranging from 1.93–2.14 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two NbO6 octahedra, a cornercorner with one SiO4 tetrahedra, and a cornercorner with one TiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 32°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two NbO6 octahedra, a cornercorner with one SiO4 tetrahedra, and a cornercorner with one TiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 32°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three NbO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three NbO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Ti4+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Ti4+, and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Nb5+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to three Ba2+ and two equivalent Nb5+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one Nb5+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to two Ba2+ and two equivalent Nb5+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Nb5+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Nb5+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ba2+, one Nb5+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ba2+, one Nb5+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Nb5+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ba2+, one Nb5+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Ti4+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a linear geometry to three Ba2+ and two equivalent Nb5+ atoms. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Ti4+, and one Nb5+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the twenty-first O2- site, O2- is bonded in a linear geometry to three Ba2+ and two equivalent Nb5+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ba2+, one Nb5+, and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ba2+, one Nb5+, and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Nb5+, and one Si4+ atom. In the twenty-fifth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ba2+, one Nb5+, and one Si4+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Nb5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a linear geometry to two Ba2+ and two equivalent Nb5+ atoms.},
doi = {10.17188/1744208},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}
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DOI: https://doi.org/10.17188/1744208
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