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Title: 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:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-560581
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; LiBeH8CNOF4; Be-C-F-H-Li-N-O
OSTI Identifier:
1268393
DOI:
10.17188/1268393

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on LiBeH8CNOF4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268393.
Persson, Kristin, & Project, Materials. Materials Data on LiBeH8CNOF4 by Materials Project. United States. doi:10.17188/1268393.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on LiBeH8CNOF4 by Materials Project". United States. doi: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 = {Persson, Kristin and Project, Materials},
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}
}

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