U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Sr3B6O11F2 by Materials Project
Abstract
Sr3B6O11F2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to seven O2- and two F1- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.16 Å. There are one shorter (2.44 Å) and one longer (2.54 Å) Sr–F bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Sr–O bond distances ranging from 2.63–2.84 Å. There are one shorter (2.44 Å) and one longer (2.47 Å) Sr–F bond lengths. In the third Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to four O2- and two equivalent F1- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.66 Å. There are one shorter (2.51 Å) and one longer (2.52 Å) Sr–F bond lengths. There are six inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.53 Å. In the second B3+ site, B3+ is bonded to fourmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1202821
- 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; Sr3B6O11F2; B-F-O-Sr
- OSTI Identifier:
- 1681739
- DOI:
- https://doi.org/10.17188/1681739
Citation Formats
The Materials Project. Materials Data on Sr3B6O11F2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1681739.
The Materials Project. Materials Data on Sr3B6O11F2 by Materials Project. United States. doi:https://doi.org/10.17188/1681739
The Materials Project. 2020.
"Materials Data on Sr3B6O11F2 by Materials Project". United States. doi:https://doi.org/10.17188/1681739. https://www.osti.gov/servlets/purl/1681739. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1681739,
title = {Materials Data on Sr3B6O11F2 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr3B6O11F2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to seven O2- and two F1- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.16 Å. There are one shorter (2.44 Å) and one longer (2.54 Å) Sr–F bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Sr–O bond distances ranging from 2.63–2.84 Å. There are one shorter (2.44 Å) and one longer (2.47 Å) Sr–F bond lengths. In the third Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to four O2- and two equivalent F1- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.66 Å. There are one shorter (2.51 Å) and one longer (2.52 Å) Sr–F bond lengths. There are six inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.53 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.51 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.51 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Sr2+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sr2+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sr2+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sr2+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sr2+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sr2+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sr2+ and two B3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and two B3+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to three Sr2+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to three Sr2+ atoms.},
doi = {10.17188/1681739},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}
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