U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CaSnF5 by Materials Project
Abstract
CaSnF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded to seven F1- atoms to form distorted CaF7 pentagonal bipyramids that share corners with four equivalent SnF6 octahedra, edges with two equivalent SnF6 octahedra, and edges with two equivalent CaF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 13–48°. There are a spread of Ca–F bond distances ranging from 2.23–2.60 Å. Sn3+ is bonded to six F1- atoms to form SnF6 octahedra that share corners with two equivalent SnF6 octahedra, corners with four equivalent CaF7 pentagonal bipyramids, and edges with two equivalent CaF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 35°. There are a spread of Sn–F bond distances ranging from 2.11–2.22 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one Sn3+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one Sn3+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Ca2+ and one Sn3+ atom. In the fourth F1- site, F1- is bonded inmore »
- Publication Date:
- Other Number(s):
- mvc-3405
- 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; CaSnF5; crystal structure
- OSTI Identifier:
- 1320554
- DOI:
- https://doi.org/10.17188/1320554
Citation Formats
Materials Data on CaSnF5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1320554.
Materials Data on CaSnF5 by Materials Project. United States. doi:https://doi.org/10.17188/1320554
2020.
"Materials Data on CaSnF5 by Materials Project". United States. doi:https://doi.org/10.17188/1320554. https://www.osti.gov/servlets/purl/1320554. Pub date:Wed Jul 15 04:00:00 UTC 2020
@article{osti_1320554,
title = {Materials Data on CaSnF5 by Materials Project},
abstractNote = {CaSnF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded to seven F1- atoms to form distorted CaF7 pentagonal bipyramids that share corners with four equivalent SnF6 octahedra, edges with two equivalent SnF6 octahedra, and edges with two equivalent CaF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 13–48°. There are a spread of Ca–F bond distances ranging from 2.23–2.60 Å. Sn3+ is bonded to six F1- atoms to form SnF6 octahedra that share corners with two equivalent SnF6 octahedra, corners with four equivalent CaF7 pentagonal bipyramids, and edges with two equivalent CaF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 35°. There are a spread of Sn–F bond distances ranging from 2.11–2.22 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one Sn3+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one Sn3+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Ca2+ and one Sn3+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Ca2+ and one Sn3+ atom. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent Sn3+ atoms.},
doi = {10.17188/1320554},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}