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Title: Materials Data on LiBeH3 by Materials Project

Abstract

LiBeH3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded in a 8-coordinate geometry to eight H1- atoms. There are a spread of Li–H bond distances ranging from 1.95–2.16 Å. Be2+ is bonded to six H1- atoms to form corner-sharing BeH6 octahedra. The corner-sharing octahedra tilt angles range from 24–25°. There are a spread of Be–H bond distances ranging from 1.60–1.62 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted square co-planar geometry to two equivalent Li1+ and two equivalent Be2+ atoms. In the second H1- site, H1- is bonded to three equivalent Li1+ and two equivalent Be2+ atoms to form a mixture of distorted edge and corner-sharing HLi3Be2 trigonal bipyramids.

Publication Date:
Other Number(s):
mp-24342
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; LiBeH3; Be-H-Li
OSTI Identifier:
1200044
DOI:
https://doi.org/10.17188/1200044

Citation Formats

The Materials Project. Materials Data on LiBeH3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1200044.
The Materials Project. Materials Data on LiBeH3 by Materials Project. United States. doi:https://doi.org/10.17188/1200044
The Materials Project. 2020. "Materials Data on LiBeH3 by Materials Project". United States. doi:https://doi.org/10.17188/1200044. https://www.osti.gov/servlets/purl/1200044. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1200044,
title = {Materials Data on LiBeH3 by Materials Project},
author = {The Materials Project},
abstractNote = {LiBeH3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded in a 8-coordinate geometry to eight H1- atoms. There are a spread of Li–H bond distances ranging from 1.95–2.16 Å. Be2+ is bonded to six H1- atoms to form corner-sharing BeH6 octahedra. The corner-sharing octahedra tilt angles range from 24–25°. There are a spread of Be–H bond distances ranging from 1.60–1.62 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted square co-planar geometry to two equivalent Li1+ and two equivalent Be2+ atoms. In the second H1- site, H1- is bonded to three equivalent Li1+ and two equivalent Be2+ atoms to form a mixture of distorted edge and corner-sharing HLi3Be2 trigonal bipyramids.},
doi = {10.17188/1200044},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}