U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on LiBeH8CNOF4 by Materials Project
Abstract
LiBeF4CH3NH3H2O crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four methylammonium molecules; four water molecules; and one LiBeF4 sheet oriented in the (0, 0, 1) direction. In the LiBeF4 sheet, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with two equivalent LiF4 tetrahedra and corners with four equivalent BeF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.88–1.91 Å. Be2+ is bonded to four F1- atoms to form BeF4 tetrahedra that share corners with four equivalent LiF4 tetrahedra. There are a spread of Be–F bond distances ranging from 1.54–1.59 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Be2+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Be2+ atom. In the third F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Be2+ atom. In the fourth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Be2+ atom.
- Authors:
- Publication Date:
- Other Number(s):
- mp-560581
- 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; LiBeH8CNOF4; Be-C-F-H-Li-N-O
- OSTI Identifier:
- 1268393
- DOI:
- https://doi.org/10.17188/1268393
Citation Formats
The Materials Project. Materials Data on LiBeH8CNOF4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1268393.
The Materials Project. Materials Data on LiBeH8CNOF4 by Materials Project. United States. doi:https://doi.org/10.17188/1268393
The Materials Project. 2020.
"Materials Data on LiBeH8CNOF4 by Materials Project". United States. doi:https://doi.org/10.17188/1268393. https://www.osti.gov/servlets/purl/1268393. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1268393,
title = {Materials Data on LiBeH8CNOF4 by Materials Project},
author = {The Materials Project},
abstractNote = {LiBeF4CH3NH3H2O crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four methylammonium molecules; four water molecules; and one LiBeF4 sheet oriented in the (0, 0, 1) direction. In the LiBeF4 sheet, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with two equivalent LiF4 tetrahedra and corners with four equivalent BeF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.88–1.91 Å. Be2+ is bonded to four F1- atoms to form BeF4 tetrahedra that share corners with four equivalent LiF4 tetrahedra. There are a spread of Be–F bond distances ranging from 1.54–1.59 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Be2+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Be2+ atom. In the third F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Be2+ atom. In the fourth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Be2+ atom.},
doi = {10.17188/1268393},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}