U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ba2SrMg4F14 by Materials Project
Abstract
Ba2SrMg4F14 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Ba2+ is bonded in a 1-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.49–3.10 Å. Sr2+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are a spread of Sr–F bond distances ranging from 2.40–2.62 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six F1- atoms to form corner-sharing MgF6 octahedra. The corner-sharing octahedra tilt angles range from 39–46°. There are a spread of Mg–F bond distances ranging from 1.97–2.05 Å. In the second Mg2+ site, Mg2+ is bonded to six F1- atoms to form corner-sharing MgF6 octahedra. The corner-sharing octahedra tilt angles range from 42–53°. There are a spread of Mg–F bond distances ranging from 1.92–2.04 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two equivalent Mg2+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Mg2+ atoms. In the third F1- site, F1- is bonded inmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1198727
- 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; Ba2SrMg4F14; Ba-F-Mg-Sr
- OSTI Identifier:
- 1719662
- DOI:
- https://doi.org/10.17188/1719662
Citation Formats
The Materials Project. Materials Data on Ba2SrMg4F14 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1719662.
The Materials Project. Materials Data on Ba2SrMg4F14 by Materials Project. United States. doi:https://doi.org/10.17188/1719662
The Materials Project. 2020.
"Materials Data on Ba2SrMg4F14 by Materials Project". United States. doi:https://doi.org/10.17188/1719662. https://www.osti.gov/servlets/purl/1719662. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1719662,
title = {Materials Data on Ba2SrMg4F14 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2SrMg4F14 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Ba2+ is bonded in a 1-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.49–3.10 Å. Sr2+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are a spread of Sr–F bond distances ranging from 2.40–2.62 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six F1- atoms to form corner-sharing MgF6 octahedra. The corner-sharing octahedra tilt angles range from 39–46°. There are a spread of Mg–F bond distances ranging from 1.97–2.05 Å. In the second Mg2+ site, Mg2+ is bonded to six F1- atoms to form corner-sharing MgF6 octahedra. The corner-sharing octahedra tilt angles range from 42–53°. There are a spread of Mg–F bond distances ranging from 1.92–2.04 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two equivalent Mg2+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Mg2+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to one Ba2+, one Sr2+, and two Mg2+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and one Mg2+ atom. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two equivalent Mg2+ atoms. In the sixth F1- site, F1- is bonded to two equivalent Ba2+ and two equivalent Sr2+ atoms to form distorted edge-sharing FBa2Sr2 tetrahedra. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Mg2+ atoms.},
doi = {10.17188/1719662},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}