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Title: Materials Data on Li2Be2H4NF7 by Materials Project

Abstract

Li2Be2F7NH4 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional and consists of eight ammonium molecules and one Li2Be2F7 framework. In the Li2Be2F7 framework, there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with two LiF4 tetrahedra and corners with four BeF4 tetrahedra. There is two shorter (1.88 Å) and two longer (1.90 Å) Li–F bond length. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with two LiF4 tetrahedra and corners with four BeF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.87–1.91 Å. In the third Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with two LiF4 tetrahedra and corners with four BeF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.87–1.89 Å. In the fourth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with two LiF4 tetrahedra and corners with four BeF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.88–1.92 Å. There aremore » four inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four F1- atoms to form BeF4 tetrahedra that share a cornercorner with one BeF4 tetrahedra and corners with four LiF4 tetrahedra. There are a spread of Be–F bond distances ranging from 1.55–1.59 Å. In the second Be2+ site, Be2+ is bonded to four F1- atoms to form BeF4 tetrahedra that share a cornercorner with one BeF4 tetrahedra and corners with four LiF4 tetrahedra. There are a spread of Be–F bond distances ranging from 1.54–1.60 Å. In the third Be2+ site, Be2+ is bonded to four F1- atoms to form BeF4 tetrahedra that share a cornercorner with one BeF4 tetrahedra and corners with four LiF4 tetrahedra. There are a spread of Be–F bond distances ranging from 1.55–1.60 Å. In the fourth Be2+ site, Be2+ is bonded to four F1- atoms to form BeF4 tetrahedra that share a cornercorner with one BeF4 tetrahedra and corners with four LiF4 tetrahedra. There are a spread of Be–F bond distances ranging from 1.54–1.60 Å. There are fourteen 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 trigonal planar geometry to two Li1+ and one Be2+ atom. In the third F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Be2+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Be2+ atom. In the fifth F1- site, F1- is bonded in a bent 120 degrees geometry to two Be2+ atoms. In the sixth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Be2+ atom. In the seventh F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Be2+ atom. In the eighth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Be2+ atom. In the ninth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one Be2+ atom. In the tenth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Be2+ atom. In the eleventh F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Be2+ atom. In the twelfth F1- site, F1- is bonded in a bent 120 degrees geometry to two Be2+ atoms. In the thirteenth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Be2+ atom. In the fourteenth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Be2+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1204831
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; Li2Be2H4NF7; Be-F-H-Li-N
OSTI Identifier:
1685269
DOI:
https://doi.org/10.17188/1685269

Citation Formats

The Materials Project. Materials Data on Li2Be2H4NF7 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1685269.
The Materials Project. Materials Data on Li2Be2H4NF7 by Materials Project. United States. doi:https://doi.org/10.17188/1685269
The Materials Project. 2019. "Materials Data on Li2Be2H4NF7 by Materials Project". United States. doi:https://doi.org/10.17188/1685269. https://www.osti.gov/servlets/purl/1685269. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1685269,
title = {Materials Data on Li2Be2H4NF7 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2Be2F7NH4 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional and consists of eight ammonium molecules and one Li2Be2F7 framework. In the Li2Be2F7 framework, there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with two LiF4 tetrahedra and corners with four BeF4 tetrahedra. There is two shorter (1.88 Å) and two longer (1.90 Å) Li–F bond length. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with two LiF4 tetrahedra and corners with four BeF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.87–1.91 Å. In the third Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with two LiF4 tetrahedra and corners with four BeF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.87–1.89 Å. In the fourth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with two LiF4 tetrahedra and corners with four BeF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.88–1.92 Å. There are four inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four F1- atoms to form BeF4 tetrahedra that share a cornercorner with one BeF4 tetrahedra and corners with four LiF4 tetrahedra. There are a spread of Be–F bond distances ranging from 1.55–1.59 Å. In the second Be2+ site, Be2+ is bonded to four F1- atoms to form BeF4 tetrahedra that share a cornercorner with one BeF4 tetrahedra and corners with four LiF4 tetrahedra. There are a spread of Be–F bond distances ranging from 1.54–1.60 Å. In the third Be2+ site, Be2+ is bonded to four F1- atoms to form BeF4 tetrahedra that share a cornercorner with one BeF4 tetrahedra and corners with four LiF4 tetrahedra. There are a spread of Be–F bond distances ranging from 1.55–1.60 Å. In the fourth Be2+ site, Be2+ is bonded to four F1- atoms to form BeF4 tetrahedra that share a cornercorner with one BeF4 tetrahedra and corners with four LiF4 tetrahedra. There are a spread of Be–F bond distances ranging from 1.54–1.60 Å. There are fourteen 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 trigonal planar geometry to two Li1+ and one Be2+ atom. In the third F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Be2+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Be2+ atom. In the fifth F1- site, F1- is bonded in a bent 120 degrees geometry to two Be2+ atoms. In the sixth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Be2+ atom. In the seventh F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Be2+ atom. In the eighth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Be2+ atom. In the ninth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one Be2+ atom. In the tenth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Be2+ atom. In the eleventh F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Be2+ atom. In the twelfth F1- site, F1- is bonded in a bent 120 degrees geometry to two Be2+ atoms. In the thirteenth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Be2+ atom. In the fourteenth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Be2+ atom.},
doi = {10.17188/1685269},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}