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Title: Materials Data on La2Al(Ni3H4)3 by Materials Project

Abstract

La2Al(Ni3H4)3 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. La is bonded in a 12-coordinate geometry to ten H atoms. There are a spread of La–H bond distances ranging from 2.46–2.66 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted single-bond geometry to one Al atom. The Ni–Al bond length is 2.42 Å. In the second Ni site, Ni is bonded in a distorted rectangular see-saw-like geometry to four H atoms. There is two shorter (1.56 Å) and two longer (1.61 Å) Ni–H bond length. In the third Ni site, Ni is bonded in a distorted rectangular see-saw-like geometry to four equivalent H atoms. All Ni–H bond lengths are 1.59 Å. In the fourth Ni site, Ni is bonded in a distorted rectangular see-saw-like geometry to four H atoms. All Ni–H bond lengths are 1.56 Å. Al is bonded in a distorted body-centered cubic geometry to four equivalent Ni and four equivalent H atoms. All Al–H bond lengths are 1.90 Å. There are four inequivalent H sites. In the first H site, H is bonded in a bent 150 degrees geometry to two equivalent Ni atoms. In themore » second H site, H is bonded in a distorted bent 120 degrees geometry to two equivalent La and two Ni atoms. In the third H site, H is bonded in a 2-coordinate geometry to two equivalent La and two equivalent Ni atoms. In the fourth H site, H is bonded to two equivalent La, one Ni, and one Al atom to form a mixture of distorted edge, face, and corner-sharing HLa2AlNi tetrahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1191246
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; La2Al(Ni3H4)3; Al-H-La-Ni
OSTI Identifier:
1733067
DOI:
https://doi.org/10.17188/1733067

Citation Formats

The Materials Project. Materials Data on La2Al(Ni3H4)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1733067.
The Materials Project. Materials Data on La2Al(Ni3H4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1733067
The Materials Project. 2020. "Materials Data on La2Al(Ni3H4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1733067. https://www.osti.gov/servlets/purl/1733067. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1733067,
title = {Materials Data on La2Al(Ni3H4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {La2Al(Ni3H4)3 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. La is bonded in a 12-coordinate geometry to ten H atoms. There are a spread of La–H bond distances ranging from 2.46–2.66 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted single-bond geometry to one Al atom. The Ni–Al bond length is 2.42 Å. In the second Ni site, Ni is bonded in a distorted rectangular see-saw-like geometry to four H atoms. There is two shorter (1.56 Å) and two longer (1.61 Å) Ni–H bond length. In the third Ni site, Ni is bonded in a distorted rectangular see-saw-like geometry to four equivalent H atoms. All Ni–H bond lengths are 1.59 Å. In the fourth Ni site, Ni is bonded in a distorted rectangular see-saw-like geometry to four H atoms. All Ni–H bond lengths are 1.56 Å. Al is bonded in a distorted body-centered cubic geometry to four equivalent Ni and four equivalent H atoms. All Al–H bond lengths are 1.90 Å. There are four inequivalent H sites. In the first H site, H is bonded in a bent 150 degrees geometry to two equivalent Ni atoms. In the second H site, H is bonded in a distorted bent 120 degrees geometry to two equivalent La and two Ni atoms. In the third H site, H is bonded in a 2-coordinate geometry to two equivalent La and two equivalent Ni atoms. In the fourth H site, H is bonded to two equivalent La, one Ni, and one Al atom to form a mixture of distorted edge, face, and corner-sharing HLa2AlNi tetrahedra.},
doi = {10.17188/1733067},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}