Materials Data on Ba3SnF6 by Materials Project
Abstract
(BaF2)3Sn crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of one 7440-31-5 molecule and one BaF2 framework. In the BaF2 framework, there are three inequivalent Ba sites. In the first Ba site, Ba is bonded to six F atoms to form a mixture of edge and corner-sharing BaF6 octahedra. The corner-sharing octahedra tilt angles range from 31–66°. There are a spread of Ba–F bond distances ranging from 2.61–2.70 Å. In the second Ba site, Ba is bonded to six F atoms to form a mixture of distorted edge and corner-sharing BaF6 octahedra. The corner-sharing octahedra tilt angles range from 50–69°. There are a spread of Ba–F bond distances ranging from 2.54–2.71 Å. In the third Ba site, Ba is bonded to six F atoms to form a mixture of edge and corner-sharing BaF6 octahedra. The corner-sharing octahedra tilt angles range from 31–69°. There are four shorter (2.63 Å) and two longer (2.67 Å) Ba–F bond lengths. There are three inequivalent F sites. In the first F site, F is bonded in a distorted trigonal non-coplanar geometry to three Ba atoms. In the second F site, F is bonded in a 3-coordinate geometry to three Bamore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1206078
- 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; Ba3SnF6; Ba-F-Sn
- OSTI Identifier:
- 1722143
- DOI:
- https://doi.org/10.17188/1722143
Citation Formats
The Materials Project. Materials Data on Ba3SnF6 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1722143.
The Materials Project. Materials Data on Ba3SnF6 by Materials Project. United States. doi:https://doi.org/10.17188/1722143
The Materials Project. 2019.
"Materials Data on Ba3SnF6 by Materials Project". United States. doi:https://doi.org/10.17188/1722143. https://www.osti.gov/servlets/purl/1722143. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1722143,
title = {Materials Data on Ba3SnF6 by Materials Project},
author = {The Materials Project},
abstractNote = {(BaF2)3Sn crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of one 7440-31-5 molecule and one BaF2 framework. In the BaF2 framework, there are three inequivalent Ba sites. In the first Ba site, Ba is bonded to six F atoms to form a mixture of edge and corner-sharing BaF6 octahedra. The corner-sharing octahedra tilt angles range from 31–66°. There are a spread of Ba–F bond distances ranging from 2.61–2.70 Å. In the second Ba site, Ba is bonded to six F atoms to form a mixture of distorted edge and corner-sharing BaF6 octahedra. The corner-sharing octahedra tilt angles range from 50–69°. There are a spread of Ba–F bond distances ranging from 2.54–2.71 Å. In the third Ba site, Ba is bonded to six F atoms to form a mixture of edge and corner-sharing BaF6 octahedra. The corner-sharing octahedra tilt angles range from 31–69°. There are four shorter (2.63 Å) and two longer (2.67 Å) Ba–F bond lengths. There are three inequivalent F sites. In the first F site, F is bonded in a distorted trigonal non-coplanar geometry to three Ba atoms. In the second F site, F is bonded in a 3-coordinate geometry to three Ba atoms. In the third F site, F is bonded in a distorted trigonal planar geometry to three Ba atoms.},
doi = {10.17188/1722143},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}