Search Navigation Menu
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information
Search Scientific Data

Title: Materials Data on Li2BeH4 by Materials Project

Abstract

Li2BeH4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four H1- atoms to form distorted LiH4 trigonal pyramids that share a cornercorner with one LiH4 tetrahedra and a cornercorner with one BeH4 tetrahedra. There are a spread of Li–H bond distances ranging from 1.83–1.97 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five H1- atoms. There are a spread of Li–H bond distances ranging from 1.84–2.19 Å. In the third Li1+ site, Li1+ is bonded in a T-shaped geometry to three H1- atoms. There are a spread of Li–H bond distances ranging from 1.91–1.99 Å. In the fourth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to three H1- atoms. There are a spread of Li–H bond distances ranging from 1.82–1.98 Å. In the fifth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five H1- atoms. There are a spread of Li–H bond distances ranging from 1.83–2.12 Å. In the sixth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six H1- atoms. There are a spread of Li–H bond distances rangingmore » from 1.91–2.17 Å. In the seventh Li1+ site, Li1+ is bonded to four H1- atoms to form distorted LiH4 tetrahedra that share corners with two equivalent BeH4 tetrahedra and a cornercorner with one LiH4 trigonal pyramid. There are a spread of Li–H bond distances ranging from 1.80–1.91 Å. In the eighth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four H1- atoms. There are a spread of Li–H bond distances ranging from 1.80–2.12 Å. In the ninth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three H1- atoms. There are a spread of Li–H bond distances ranging from 1.75–1.87 Å. In the tenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four H1- atoms. There are a spread of Li–H bond distances ranging from 1.83–2.08 Å. In the eleventh Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four H1- atoms. There are a spread of Li–H bond distances ranging from 1.82–2.22 Å. In the twelfth Li1+ site, Li1+ is bonded in a 1-coordinate geometry to two H1- atoms. There is one shorter (1.77 Å) and one longer (2.00 Å) Li–H bond length. There are six inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four H1- atoms to form BeH4 tetrahedra that share corners with two equivalent LiH4 tetrahedra and a cornercorner with one LiH4 trigonal pyramid. There are a spread of Be–H bond distances ranging from 1.41–1.54 Å. In the second Be2+ site, Be2+ is bonded in a trigonal non-coplanar geometry to three H1- atoms. There are a spread of Be–H bond distances ranging from 1.43–1.49 Å. In the third Be2+ site, Be2+ is bonded in an L-shaped geometry to two H1- atoms. There is one shorter (1.44 Å) and one longer (1.50 Å) Be–H bond length. In the fourth Be2+ site, Be2+ is bonded in a trigonal non-coplanar geometry to three H1- atoms. There is two shorter (1.42 Å) and one longer (1.50 Å) Be–H bond length. In the fifth Be2+ site, Be2+ is bonded in a single-bond geometry to one H1- atom. The Be–H bond length is 1.47 Å. In the sixth Be2+ site, Be2+ is bonded in an L-shaped geometry to two H1- atoms. There is one shorter (1.43 Å) and one longer (1.44 Å) Be–H bond length. There are twenty-four inequivalent H1- sites. In the first H1- site, H1- is bonded in a rectangular see-saw-like geometry to four Li1+ atoms. In the second H1- site, H1- is bonded in a trigonal non-coplanar geometry to three Li1+ atoms. In the third H1- site, H1- is bonded in an L-shaped geometry to one Li1+ and one H1- atom. The H–H bond length is 0.76 Å. In the fourth H1- site, H1- is bonded in a distorted L-shaped geometry to one Li1+ and one H1- atom. The H–H bond length is 0.78 Å. In the fifth H1- site, H1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one H1- atom. The H–H bond length is 0.79 Å. In the sixth H1- site, H1- is bonded in a 3-coordinate geometry to two Li1+ and one H1- atom. The H–H bond length is 0.80 Å. In the seventh H1- site, H1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one Be2+ atom. In the eighth H1- site, H1- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one Be2+ atom. In the ninth H1- site, H1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one Be2+ atom. In the tenth H1- site, H1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one Be2+ atom. In the eleventh H1- site, H1- is bonded in a distorted T-shaped geometry to two Li1+ and one Be2+ atom. In the twelfth H1- site, H1- is bonded in a T-shaped geometry to two Li1+ and one Be2+ atom. In the thirteenth H1- site, H1- is bonded in a distorted T-shaped geometry to two Li1+ and one Be2+ atom. In the fourteenth H1- site, H1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Be2+ atom. In the fifteenth H1- site, H1- is bonded in a distorted L-shaped geometry to one Li1+ and one H1- atom. In the sixteenth H1- site, H1- is bonded in a distorted single-bond geometry to one Li1+ and one H1- atom. In the seventeenth H1- site, H1- is bonded in a distorted tetrahedral geometry to three Li1+ and one Be2+ atom. In the eighteenth H1- site, H1- is bonded in a 3-coordinate geometry to one Li1+ and two Be2+ atoms. In the nineteenth H1- site, H1- is bonded in a 1-coordinate geometry to one Li1+ and one H1- atom. In the twentieth H1- site, H1- is bonded in a 2-coordinate geometry to one Li1+ and one H1- atom. In the twenty-first H1- site, H1- is bonded in a 3-coordinate geometry to one Li1+ and two Be2+ atoms. In the twenty-second H1- site, H1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Be2+ atom. In the twenty-third H1- site, H1- is bonded in a distorted T-shaped geometry to two Li1+ and one Be2+ atom. In the twenty-fourth H1- site, H1- is bonded in a tetrahedral geometry to four Li1+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1200545
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; Li2BeH4; Be-H-Li
OSTI Identifier:
1676624
DOI:
https://doi.org/10.17188/1676624

Citation Formats

The Materials Project. Materials Data on Li2BeH4 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1676624.
Copy to clipboard
The Materials Project. Materials Data on Li2BeH4 by Materials Project. United States. doi:https://doi.org/10.17188/1676624
Copy to clipboard
The Materials Project. 2019. "Materials Data on Li2BeH4 by Materials Project". United States. doi:https://doi.org/10.17188/1676624. https://www.osti.gov/servlets/purl/1676624. Pub date:Sat Jan 12 00:00:00 EST 2019
Copy to clipboard
@article{osti_1676624,
title = {Materials Data on Li2BeH4 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2BeH4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four H1- atoms to form distorted LiH4 trigonal pyramids that share a cornercorner with one LiH4 tetrahedra and a cornercorner with one BeH4 tetrahedra. There are a spread of Li–H bond distances ranging from 1.83–1.97 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five H1- atoms. There are a spread of Li–H bond distances ranging from 1.84–2.19 Å. In the third Li1+ site, Li1+ is bonded in a T-shaped geometry to three H1- atoms. There are a spread of Li–H bond distances ranging from 1.91–1.99 Å. In the fourth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to three H1- atoms. There are a spread of Li–H bond distances ranging from 1.82–1.98 Å. In the fifth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five H1- atoms. There are a spread of Li–H bond distances ranging from 1.83–2.12 Å. In the sixth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six H1- atoms. There are a spread of Li–H bond distances ranging from 1.91–2.17 Å. In the seventh Li1+ site, Li1+ is bonded to four H1- atoms to form distorted LiH4 tetrahedra that share corners with two equivalent BeH4 tetrahedra and a cornercorner with one LiH4 trigonal pyramid. There are a spread of Li–H bond distances ranging from 1.80–1.91 Å. In the eighth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four H1- atoms. There are a spread of Li–H bond distances ranging from 1.80–2.12 Å. In the ninth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three H1- atoms. There are a spread of Li–H bond distances ranging from 1.75–1.87 Å. In the tenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four H1- atoms. There are a spread of Li–H bond distances ranging from 1.83–2.08 Å. In the eleventh Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four H1- atoms. There are a spread of Li–H bond distances ranging from 1.82–2.22 Å. In the twelfth Li1+ site, Li1+ is bonded in a 1-coordinate geometry to two H1- atoms. There is one shorter (1.77 Å) and one longer (2.00 Å) Li–H bond length. There are six inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four H1- atoms to form BeH4 tetrahedra that share corners with two equivalent LiH4 tetrahedra and a cornercorner with one LiH4 trigonal pyramid. There are a spread of Be–H bond distances ranging from 1.41–1.54 Å. In the second Be2+ site, Be2+ is bonded in a trigonal non-coplanar geometry to three H1- atoms. There are a spread of Be–H bond distances ranging from 1.43–1.49 Å. In the third Be2+ site, Be2+ is bonded in an L-shaped geometry to two H1- atoms. There is one shorter (1.44 Å) and one longer (1.50 Å) Be–H bond length. In the fourth Be2+ site, Be2+ is bonded in a trigonal non-coplanar geometry to three H1- atoms. There is two shorter (1.42 Å) and one longer (1.50 Å) Be–H bond length. In the fifth Be2+ site, Be2+ is bonded in a single-bond geometry to one H1- atom. The Be–H bond length is 1.47 Å. In the sixth Be2+ site, Be2+ is bonded in an L-shaped geometry to two H1- atoms. There is one shorter (1.43 Å) and one longer (1.44 Å) Be–H bond length. There are twenty-four inequivalent H1- sites. In the first H1- site, H1- is bonded in a rectangular see-saw-like geometry to four Li1+ atoms. In the second H1- site, H1- is bonded in a trigonal non-coplanar geometry to three Li1+ atoms. In the third H1- site, H1- is bonded in an L-shaped geometry to one Li1+ and one H1- atom. The H–H bond length is 0.76 Å. In the fourth H1- site, H1- is bonded in a distorted L-shaped geometry to one Li1+ and one H1- atom. The H–H bond length is 0.78 Å. In the fifth H1- site, H1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one H1- atom. The H–H bond length is 0.79 Å. In the sixth H1- site, H1- is bonded in a 3-coordinate geometry to two Li1+ and one H1- atom. The H–H bond length is 0.80 Å. In the seventh H1- site, H1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one Be2+ atom. In the eighth H1- site, H1- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one Be2+ atom. In the ninth H1- site, H1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one Be2+ atom. In the tenth H1- site, H1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one Be2+ atom. In the eleventh H1- site, H1- is bonded in a distorted T-shaped geometry to two Li1+ and one Be2+ atom. In the twelfth H1- site, H1- is bonded in a T-shaped geometry to two Li1+ and one Be2+ atom. In the thirteenth H1- site, H1- is bonded in a distorted T-shaped geometry to two Li1+ and one Be2+ atom. In the fourteenth H1- site, H1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Be2+ atom. In the fifteenth H1- site, H1- is bonded in a distorted L-shaped geometry to one Li1+ and one H1- atom. In the sixteenth H1- site, H1- is bonded in a distorted single-bond geometry to one Li1+ and one H1- atom. In the seventeenth H1- site, H1- is bonded in a distorted tetrahedral geometry to three Li1+ and one Be2+ atom. In the eighteenth H1- site, H1- is bonded in a 3-coordinate geometry to one Li1+ and two Be2+ atoms. In the nineteenth H1- site, H1- is bonded in a 1-coordinate geometry to one Li1+ and one H1- atom. In the twentieth H1- site, H1- is bonded in a 2-coordinate geometry to one Li1+ and one H1- atom. In the twenty-first H1- site, H1- is bonded in a 3-coordinate geometry to one Li1+ and two Be2+ atoms. In the twenty-second H1- site, H1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Be2+ atom. In the twenty-third H1- site, H1- is bonded in a distorted T-shaped geometry to two Li1+ and one Be2+ atom. In the twenty-fourth H1- site, H1- is bonded in a tetrahedral geometry to four Li1+ atoms.},
doi = {10.17188/1676624},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat Jan 12 00:00:00 EST 2019},
month = {Sat Jan 12 00:00:00 EST 2019}
}
Copy to clipboard
Dataset:
View Dataset
DOI: https://doi.org/10.17188/1676624
Save / Share:
Export Metadata
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.

Similar records in DOE Data Explorer and OSTI.GOV collections: