U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ca2Sn2F3 by Materials Project
Abstract
Ca2Sn2F3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 4-coordinate geometry to two Sn and four F atoms. There are one shorter (3.45 Å) and one longer (3.60 Å) Ca–Sn bond lengths. There are a spread of Ca–F bond distances ranging from 2.16–2.25 Å. In the second Ca site, Ca is bonded in a 5-coordinate geometry to one Sn and five F atoms. The Ca–Sn bond length is 3.24 Å. There are a spread of Ca–F bond distances ranging from 2.25–2.46 Å. In the third Ca site, Ca is bonded in a distorted pentagonal planar geometry to one Sn and five F atoms. The Ca–Sn bond length is 3.58 Å. There are a spread of Ca–F bond distances ranging from 2.23–2.49 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 5-coordinate geometry to three Ca and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.06 Å. In the second Sn site, Sn is bonded in a 3-coordinate geometry to two Sn atoms. The Sn–Sn bond length is 2.99 Å. In the thirdmore »
- Publication Date:
- Other Number(s):
- mp-674232
- 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-F-Sn; Ca2Sn2F3; crystal structure
- OSTI Identifier:
- 1282448
- DOI:
- https://doi.org/10.17188/1282448
Citation Formats
Materials Data on Ca2Sn2F3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1282448.
Materials Data on Ca2Sn2F3 by Materials Project. United States. doi:https://doi.org/10.17188/1282448
2020.
"Materials Data on Ca2Sn2F3 by Materials Project". United States. doi:https://doi.org/10.17188/1282448. https://www.osti.gov/servlets/purl/1282448. Pub date:Sat May 02 04:00:00 UTC 2020
@article{osti_1282448,
title = {Materials Data on Ca2Sn2F3 by Materials Project},
abstractNote = {Ca2Sn2F3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 4-coordinate geometry to two Sn and four F atoms. There are one shorter (3.45 Å) and one longer (3.60 Å) Ca–Sn bond lengths. There are a spread of Ca–F bond distances ranging from 2.16–2.25 Å. In the second Ca site, Ca is bonded in a 5-coordinate geometry to one Sn and five F atoms. The Ca–Sn bond length is 3.24 Å. There are a spread of Ca–F bond distances ranging from 2.25–2.46 Å. In the third Ca site, Ca is bonded in a distorted pentagonal planar geometry to one Sn and five F atoms. The Ca–Sn bond length is 3.58 Å. There are a spread of Ca–F bond distances ranging from 2.23–2.49 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 5-coordinate geometry to three Ca and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.06 Å. In the second Sn site, Sn is bonded in a 3-coordinate geometry to two Sn atoms. The Sn–Sn bond length is 2.99 Å. In the third Sn site, Sn is bonded in a 5-coordinate geometry to three Ca and two equivalent Sn atoms. There are four inequivalent F sites. In the first F site, F is bonded in a trigonal non-coplanar geometry to three Ca atoms. In the second F site, F is bonded in a distorted trigonal non-coplanar geometry to three Ca atoms. In the third F site, F is bonded in a distorted trigonal non-coplanar geometry to three Ca atoms. In the fourth F site, F is bonded in a trigonal non-coplanar geometry to three Ca atoms.},
doi = {10.17188/1282448},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}