U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Sr5Cr3O12F by Materials Project
Abstract
Sr5Cr3O12F crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.96 Å. 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 2.51–2.91 Å. Both Sr–F bond lengths are 3.04 Å. Cr5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.72 Å) and one longer (1.73 Å) Cr–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Cr5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Cr5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Cr5+ atom. F1- is bonded to six equivalent Sr2+ atoms to form face-sharing FSr6 octahedra.
- Publication Date:
- Other Number(s):
- mp-1197942
- 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; Cr-F-O-Sr; Sr5Cr3O12F; crystal structure
- OSTI Identifier:
- 1744948
- DOI:
- https://doi.org/10.17188/1744948
Citation Formats
Materials Data on Sr5Cr3O12F by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1744948.
Materials Data on Sr5Cr3O12F by Materials Project. United States. doi:https://doi.org/10.17188/1744948
2020.
"Materials Data on Sr5Cr3O12F by Materials Project". United States. doi:https://doi.org/10.17188/1744948. https://www.osti.gov/servlets/purl/1744948. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1744948,
title = {Materials Data on Sr5Cr3O12F by Materials Project},
abstractNote = {Sr5Cr3O12F crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.96 Å. 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 2.51–2.91 Å. Both Sr–F bond lengths are 3.04 Å. Cr5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.72 Å) and one longer (1.73 Å) Cr–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Cr5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Cr5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Cr5+ atom. F1- is bonded to six equivalent Sr2+ atoms to form face-sharing FSr6 octahedra.},
doi = {10.17188/1744948},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}