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Title: Materials Data on Bi12O16F5 by Materials Project

Abstract

Bi12O16F5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Bi+3.08+ sites. In the first Bi+3.08+ site, Bi+3.08+ is bonded in a 6-coordinate geometry to four O2- and two equivalent F1- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.38 Å. There are one shorter (2.74 Å) and one longer (2.91 Å) Bi–F bond lengths. In the second Bi+3.08+ site, Bi+3.08+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.43–2.61 Å. In the third Bi+3.08+ site, Bi+3.08+ is bonded to four O2- and two equivalent F1- atoms to form a mixture of distorted edge and corner-sharing BiO4F2 octahedra. There are a spread of Bi–O bond distances ranging from 2.23–2.41 Å. There are one shorter (2.52 Å) and one longer (2.79 Å) Bi–F bond lengths. In the fourth Bi+3.08+ site, Bi+3.08+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.29–2.53 Å. In the fifth Bi+3.08+ site, Bi+3.08+ is bonded to four O2- and two equivalent F1- atoms to form a mixture of distorted edge and corner-sharing BiO4F2more » pentagonal pyramids. The corner-sharing octahedral tilt angles are 58°. There are a spread of Bi–O bond distances ranging from 2.23–2.31 Å. There are one shorter (2.73 Å) and one longer (2.77 Å) Bi–F bond lengths. In the sixth Bi+3.08+ site, Bi+3.08+ is bonded in a 7-coordinate geometry to four O2- and three F1- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.40 Å. There are a spread of Bi–F bond distances ranging from 2.47–2.84 Å. In the seventh Bi+3.08+ site, Bi+3.08+ is bonded in a 7-coordinate geometry to four O2- and three F1- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.40 Å. There are a spread of Bi–F bond distances ranging from 2.47–2.81 Å. In the eighth Bi+3.08+ site, Bi+3.08+ is bonded to four O2- and two equivalent F1- atoms to form a mixture of distorted edge and corner-sharing BiO4F2 pentagonal pyramids. The corner-sharing octahedral tilt angles are 57°. There are a spread of Bi–O bond distances ranging from 2.24–2.32 Å. There are one shorter (2.76 Å) and one longer (2.77 Å) Bi–F bond lengths. In the ninth Bi+3.08+ site, Bi+3.08+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.55 Å. In the tenth Bi+3.08+ site, Bi+3.08+ is bonded to four O2- and two equivalent F1- atoms to form a mixture of distorted edge and corner-sharing BiO4F2 octahedra. There are a spread of Bi–O bond distances ranging from 2.22–2.41 Å. There are one shorter (2.49 Å) and one longer (2.80 Å) Bi–F bond lengths. In the eleventh Bi+3.08+ site, Bi+3.08+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.44–2.61 Å. In the twelfth Bi+3.08+ site, Bi+3.08+ is bonded in a 6-coordinate geometry to four O2- and two equivalent F1- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.38 Å. There are one shorter (2.75 Å) and one longer (2.94 Å) Bi–F bond lengths. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.08+ atoms. In the fifth O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the sixth O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the seventh O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the eighth O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the ninth O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the tenth O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the eleventh O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the twelfth O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.08+ atoms. In the fourteenth O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the fifteenth O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the sixteenth O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to four Bi+3.08+ atoms. In the second F1- site, F1- is bonded in a distorted T-shaped geometry to three Bi+3.08+ atoms. In the third F1- site, F1- is bonded in a square co-planar geometry to four Bi+3.08+ atoms. In the fourth F1- site, F1- is bonded in a distorted T-shaped geometry to three Bi+3.08+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to four Bi+3.08+ atoms.« less

Publication Date:
Other Number(s):
mp-766268
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; Bi-F-O; Bi12O16F5; crystal structure
OSTI Identifier:
1296774
DOI:
https://doi.org/10.17188/1296774

Citation Formats

Materials Data on Bi12O16F5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1296774.
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Materials Data on Bi12O16F5 by Materials Project. United States. doi:https://doi.org/10.17188/1296774
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2020. "Materials Data on Bi12O16F5 by Materials Project". United States. doi:https://doi.org/10.17188/1296774. https://www.osti.gov/servlets/purl/1296774. Pub date:Thu Apr 30 00:00:00 EDT 2020
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@article{osti_1296774,
title = {Materials Data on Bi12O16F5 by Materials Project},
abstractNote = {Bi12O16F5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Bi+3.08+ sites. In the first Bi+3.08+ site, Bi+3.08+ is bonded in a 6-coordinate geometry to four O2- and two equivalent F1- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.38 Å. There are one shorter (2.74 Å) and one longer (2.91 Å) Bi–F bond lengths. In the second Bi+3.08+ site, Bi+3.08+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.43–2.61 Å. In the third Bi+3.08+ site, Bi+3.08+ is bonded to four O2- and two equivalent F1- atoms to form a mixture of distorted edge and corner-sharing BiO4F2 octahedra. There are a spread of Bi–O bond distances ranging from 2.23–2.41 Å. There are one shorter (2.52 Å) and one longer (2.79 Å) Bi–F bond lengths. In the fourth Bi+3.08+ site, Bi+3.08+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.29–2.53 Å. In the fifth Bi+3.08+ site, Bi+3.08+ is bonded to four O2- and two equivalent F1- atoms to form a mixture of distorted edge and corner-sharing BiO4F2 pentagonal pyramids. The corner-sharing octahedral tilt angles are 58°. There are a spread of Bi–O bond distances ranging from 2.23–2.31 Å. There are one shorter (2.73 Å) and one longer (2.77 Å) Bi–F bond lengths. In the sixth Bi+3.08+ site, Bi+3.08+ is bonded in a 7-coordinate geometry to four O2- and three F1- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.40 Å. There are a spread of Bi–F bond distances ranging from 2.47–2.84 Å. In the seventh Bi+3.08+ site, Bi+3.08+ is bonded in a 7-coordinate geometry to four O2- and three F1- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.40 Å. There are a spread of Bi–F bond distances ranging from 2.47–2.81 Å. In the eighth Bi+3.08+ site, Bi+3.08+ is bonded to four O2- and two equivalent F1- atoms to form a mixture of distorted edge and corner-sharing BiO4F2 pentagonal pyramids. The corner-sharing octahedral tilt angles are 57°. There are a spread of Bi–O bond distances ranging from 2.24–2.32 Å. There are one shorter (2.76 Å) and one longer (2.77 Å) Bi–F bond lengths. In the ninth Bi+3.08+ site, Bi+3.08+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.55 Å. In the tenth Bi+3.08+ site, Bi+3.08+ is bonded to four O2- and two equivalent F1- atoms to form a mixture of distorted edge and corner-sharing BiO4F2 octahedra. There are a spread of Bi–O bond distances ranging from 2.22–2.41 Å. There are one shorter (2.49 Å) and one longer (2.80 Å) Bi–F bond lengths. In the eleventh Bi+3.08+ site, Bi+3.08+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.44–2.61 Å. In the twelfth Bi+3.08+ site, Bi+3.08+ is bonded in a 6-coordinate geometry to four O2- and two equivalent F1- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.38 Å. There are one shorter (2.75 Å) and one longer (2.94 Å) Bi–F bond lengths. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.08+ atoms. In the fifth O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the sixth O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the seventh O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the eighth O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the ninth O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the tenth O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the eleventh O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the twelfth O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.08+ atoms. In the fourteenth O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the fifteenth O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the sixteenth O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to four Bi+3.08+ atoms. In the second F1- site, F1- is bonded in a distorted T-shaped geometry to three Bi+3.08+ atoms. In the third F1- site, F1- is bonded in a square co-planar geometry to four Bi+3.08+ atoms. In the fourth F1- site, F1- is bonded in a distorted T-shaped geometry to three Bi+3.08+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to four Bi+3.08+ atoms.},
doi = {10.17188/1296774},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}
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DOI: https://doi.org/10.17188/1296774
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