U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Sr3Ca(ClF)4 by Materials Project
Abstract
Sr3Ca(ClF)4 crystallizes in the tetragonal P4mm 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 five Cl1- and four equivalent F1- atoms. There are four shorter (3.13 Å) and one longer (3.19 Å) Sr–Cl bond lengths. All Sr–F bond lengths are 2.51 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to five Cl1- and four equivalent F1- atoms. There are one shorter (3.09 Å) and four longer (3.12 Å) Sr–Cl bond lengths. All Sr–F bond lengths are 2.53 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to five Cl1- and four equivalent F1- atoms. There are four shorter (3.11 Å) and one longer (3.13 Å) Sr–Cl bond lengths. All Sr–F bond lengths are 2.51 Å. Ca2+ is bonded in a 9-coordinate geometry to five Cl1- and four equivalent F1- atoms. There are one shorter (3.05 Å) and four longer (3.10 Å) Ca–Cl bond lengths. All Ca–F bond lengths are 2.41 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent Sr2+ andmore »
- Publication Date:
- Other Number(s):
- mp-1218392
- 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; Ca-Cl-F-Sr; Sr3Ca(ClF)4; crystal structure
- OSTI Identifier:
- 1728284
- DOI:
- https://doi.org/10.17188/1728284
Citation Formats
Materials Data on Sr3Ca(ClF)4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1728284.
Materials Data on Sr3Ca(ClF)4 by Materials Project. United States. doi:https://doi.org/10.17188/1728284
2020.
"Materials Data on Sr3Ca(ClF)4 by Materials Project". United States. doi:https://doi.org/10.17188/1728284. https://www.osti.gov/servlets/purl/1728284. Pub date:Sat May 02 04:00:00 UTC 2020
@article{osti_1728284,
title = {Materials Data on Sr3Ca(ClF)4 by Materials Project},
abstractNote = {Sr3Ca(ClF)4 crystallizes in the tetragonal P4mm 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 five Cl1- and four equivalent F1- atoms. There are four shorter (3.13 Å) and one longer (3.19 Å) Sr–Cl bond lengths. All Sr–F bond lengths are 2.51 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to five Cl1- and four equivalent F1- atoms. There are one shorter (3.09 Å) and four longer (3.12 Å) Sr–Cl bond lengths. All Sr–F bond lengths are 2.53 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to five Cl1- and four equivalent F1- atoms. There are four shorter (3.11 Å) and one longer (3.13 Å) Sr–Cl bond lengths. All Sr–F bond lengths are 2.51 Å. Ca2+ is bonded in a 9-coordinate geometry to five Cl1- and four equivalent F1- atoms. There are one shorter (3.05 Å) and four longer (3.10 Å) Ca–Cl bond lengths. All Ca–F bond lengths are 2.41 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent Sr2+ and one Ca2+ atom. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Sr2+ atoms. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to one Sr2+, four equivalent Ca2+, and four equivalent F1- atoms. All Cl–F bond lengths are 3.12 Å. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Sr2+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four Sr2+ atoms to form a mixture of edge and corner-sharing FSr4 tetrahedra. In the second F1- site, F1- is bonded to two equivalent Sr2+, two equivalent Ca2+, and two equivalent Cl1- atoms to form a mixture of edge, face, and corner-sharing FSr2Ca2Cl2 tetrahedra.},
doi = {10.17188/1728284},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 04:00:00 UTC 2020},
month = {Sat May 02 04:00:00 UTC 2020}
}