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Title: 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 » 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.« less

Authors:
Publication Date:
Other Number(s):
mvc-3405
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; CaSnF5; Ca-F-Sn
OSTI Identifier:
1320554
DOI:
https://doi.org/10.17188/1320554

Citation Formats

The Materials Project. Materials Data on CaSnF5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1320554.
The Materials Project. Materials Data on CaSnF5 by Materials Project. United States. doi:https://doi.org/10.17188/1320554
The Materials Project. 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 00:00:00 EDT 2020
@article{osti_1320554,
title = {Materials Data on CaSnF5 by Materials Project},
author = {The 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}
}