U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ba7BrClF12 by Materials Project
Abstract
Ba7BrClF12 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to two equivalent Br1- and seven F1- atoms. Both Ba–Br bond lengths are 3.44 Å. There are a spread of Ba–F bond distances ranging from 2.67–2.83 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are three shorter (2.57 Å) and six longer (2.95 Å) Ba–F bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to two equivalent Cl1- and seven F1- atoms. Both Ba–Cl bond lengths are 3.38 Å. There are a spread of Ba–F bond distances ranging from 2.64–3.01 Å. Br1- is bonded in a 12-coordinate geometry to six equivalent Ba2+ and six equivalent F1- atoms. All Br–F bond lengths are 3.54 Å. Cl1- is bonded to six equivalent Ba2+ and six equivalent F1- atoms to form distorted ClBa6F6 cuboctahedra that share corners with six equivalent FBa5 square pyramids, corners with twelve FBa4Br2 tetrahedra, edges with three equivalent FBa5 square pyramids, edges with nine FBa4Br2 tetrahedra, and faces with two equivalent ClBa6F6 cuboctahedra. Allmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1214422
- 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; Ba7BrClF12; Ba-Br-Cl-F
- OSTI Identifier:
- 1721818
- DOI:
- https://doi.org/10.17188/1721818
Citation Formats
The Materials Project. Materials Data on Ba7BrClF12 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1721818.
The Materials Project. Materials Data on Ba7BrClF12 by Materials Project. United States. doi:https://doi.org/10.17188/1721818
The Materials Project. 2020.
"Materials Data on Ba7BrClF12 by Materials Project". United States. doi:https://doi.org/10.17188/1721818. https://www.osti.gov/servlets/purl/1721818. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1721818,
title = {Materials Data on Ba7BrClF12 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba7BrClF12 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to two equivalent Br1- and seven F1- atoms. Both Ba–Br bond lengths are 3.44 Å. There are a spread of Ba–F bond distances ranging from 2.67–2.83 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are three shorter (2.57 Å) and six longer (2.95 Å) Ba–F bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to two equivalent Cl1- and seven F1- atoms. Both Ba–Cl bond lengths are 3.38 Å. There are a spread of Ba–F bond distances ranging from 2.64–3.01 Å. Br1- is bonded in a 12-coordinate geometry to six equivalent Ba2+ and six equivalent F1- atoms. All Br–F bond lengths are 3.54 Å. Cl1- is bonded to six equivalent Ba2+ and six equivalent F1- atoms to form distorted ClBa6F6 cuboctahedra that share corners with six equivalent FBa5 square pyramids, corners with twelve FBa4Br2 tetrahedra, edges with three equivalent FBa5 square pyramids, edges with nine FBa4Br2 tetrahedra, and faces with two equivalent ClBa6F6 cuboctahedra. All Cl–F bond lengths are 3.47 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to four Ba2+ and two equivalent Br1- atoms to form distorted FBa4Br2 tetrahedra that share corners with two equivalent ClBa6F6 cuboctahedra, corners with four equivalent FBa5 square pyramids, corners with ten FBa4Br2 tetrahedra, an edgeedge with one ClBa6F6 cuboctahedra, an edgeedge with one FBa5 square pyramid, edges with six FBa4Br2 tetrahedra, and faces with two equivalent FBa4Br2 tetrahedra. In the second F1- site, F1- is bonded to five Ba2+ atoms to form distorted FBa5 square pyramids that share corners with two equivalent ClBa6F6 cuboctahedra, corners with four equivalent FBa5 square pyramids, corners with eight FBa4Br2 tetrahedra, an edgeedge with one ClBa6F6 cuboctahedra, edges with four equivalent FBa5 square pyramids, and edges with seven FBa4Br2 tetrahedra. In the third F1- site, F1- is bonded to four Ba2+ and two equivalent Cl1- atoms to form FBa4Cl2 tetrahedra that share corners with two equivalent FBa5 square pyramids, corners with twelve FBa4Br2 tetrahedra, edges with two equivalent ClBa6F6 cuboctahedra, edges with two equivalent FBa5 square pyramids, edges with five FBa4Br2 tetrahedra, and faces with two equivalent FBa4Cl2 tetrahedra. In the fourth F1- site, F1- is bonded to four Ba2+ atoms to form FBa4 tetrahedra that share corners with two equivalent ClBa6F6 cuboctahedra, corners with two equivalent FBa5 square pyramids, corners with ten FBa4Br2 tetrahedra, edges with four equivalent FBa5 square pyramids, and edges with three FBa4Br2 tetrahedra.},
doi = {10.17188/1721818},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}