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Title: Materials Data on LiBeH3 by Materials Project

Abstract

LiBeH3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to seven H1- atoms. There are a spread of Li–H bond distances ranging from 1.92–2.28 Å. In the second Li1+ site, Li1+ is bonded to six H1- atoms to form distorted LiH6 octahedra that share corners with five BeH4 tetrahedra and an edgeedge with one BeH4 tetrahedra. There are a spread of Li–H bond distances ranging from 1.90–2.14 Å. In the third 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 1.88–2.05 Å. There are three inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four H1- atoms to form BeH4 tetrahedra that share corners with three equivalent LiH6 octahedra and corners with two BeH4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–63°. There are a spread of Be–H bond distances ranging from 1.41–1.44 Å. In the second Be2+ site, Be2+ is bonded to four H1- atoms to form BeH4 tetrahedra that share a cornercorner with one LiH6 octahedra and corners withmore » two BeH4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Be–H bond distances ranging from 1.39–1.45 Å. In the third Be2+ site, Be2+ is bonded to four H1- atoms to form BeH4 tetrahedra that share a cornercorner with one LiH6 octahedra, corners with two BeH4 tetrahedra, and an edgeedge with one LiH6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Be–H bond distances ranging from 1.42–1.45 Å. There are nine inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and two Be2+ atoms. In the second H1- site, H1- is bonded in a 3-coordinate geometry to one Li1+ and two Be2+ atoms. In the third H1- site, H1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Be2+ atoms. In the fourth H1- site, H1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Be2+ atom. In the fifth H1- site, H1- is bonded in a trigonal planar geometry to two Li1+ and one Be2+ atom. In the sixth H1- site, H1- is bonded to three Li1+ and one Be2+ atom to form a mixture of edge and corner-sharing HLi3Be tetrahedra. In the seventh H1- site, H1- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one Be2+ atom. In the eighth H1- site, H1- is bonded in a 3-coordinate geometry to two Li1+ and one Be2+ atom. In the ninth H1- site, H1- is bonded to three Li1+ and one Be2+ atom to form a mixture of distorted edge and corner-sharing HLi3Be tetrahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-24817
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; LiBeH3; Be-H-Li
OSTI Identifier:
1200243
DOI:
https://doi.org/10.17188/1200243

Citation Formats

The Materials Project. Materials Data on LiBeH3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1200243.
The Materials Project. Materials Data on LiBeH3 by Materials Project. United States. doi:https://doi.org/10.17188/1200243
The Materials Project. 2020. "Materials Data on LiBeH3 by Materials Project". United States. doi:https://doi.org/10.17188/1200243. https://www.osti.gov/servlets/purl/1200243. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1200243,
title = {Materials Data on LiBeH3 by Materials Project},
author = {The Materials Project},
abstractNote = {LiBeH3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to seven H1- atoms. There are a spread of Li–H bond distances ranging from 1.92–2.28 Å. In the second Li1+ site, Li1+ is bonded to six H1- atoms to form distorted LiH6 octahedra that share corners with five BeH4 tetrahedra and an edgeedge with one BeH4 tetrahedra. There are a spread of Li–H bond distances ranging from 1.90–2.14 Å. In the third 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 1.88–2.05 Å. There are three inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four H1- atoms to form BeH4 tetrahedra that share corners with three equivalent LiH6 octahedra and corners with two BeH4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–63°. There are a spread of Be–H bond distances ranging from 1.41–1.44 Å. In the second Be2+ site, Be2+ is bonded to four H1- atoms to form BeH4 tetrahedra that share a cornercorner with one LiH6 octahedra and corners with two BeH4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Be–H bond distances ranging from 1.39–1.45 Å. In the third Be2+ site, Be2+ is bonded to four H1- atoms to form BeH4 tetrahedra that share a cornercorner with one LiH6 octahedra, corners with two BeH4 tetrahedra, and an edgeedge with one LiH6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Be–H bond distances ranging from 1.42–1.45 Å. There are nine inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and two Be2+ atoms. In the second H1- site, H1- is bonded in a 3-coordinate geometry to one Li1+ and two Be2+ atoms. In the third H1- site, H1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Be2+ atoms. In the fourth H1- site, H1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Be2+ atom. In the fifth H1- site, H1- is bonded in a trigonal planar geometry to two Li1+ and one Be2+ atom. In the sixth H1- site, H1- is bonded to three Li1+ and one Be2+ atom to form a mixture of edge and corner-sharing HLi3Be tetrahedra. In the seventh H1- site, H1- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one Be2+ atom. In the eighth H1- site, H1- is bonded in a 3-coordinate geometry to two Li1+ and one Be2+ atom. In the ninth H1- site, H1- is bonded to three Li1+ and one Be2+ atom to form a mixture of distorted edge and corner-sharing HLi3Be tetrahedra.},
doi = {10.17188/1200243},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}