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Title: Materials Data on La2AlNi9H by Materials Project

Abstract

La2Ni9AlH crystallizes in the monoclinic Pm space group. The structure is three-dimensional. La is bonded in a distorted single-bond geometry to twelve Ni and one H atom. There are a spread of La–Ni bond distances ranging from 2.83–3.16 Å. The La–H bond length is 2.35 Å. There are seven inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent La, eight Ni, and one Al atom. There are a spread of Ni–Ni bond distances ranging from 2.46–2.92 Å. The Ni–Al bond length is 2.50 Å. In the second Ni site, Ni is bonded to four equivalent La and eight Ni atoms to form NiLa4Ni8 cuboctahedra that share corners with four equivalent NiLa4Ni8 cuboctahedra, corners with four equivalent HLa2AlNi trigonal pyramids, edges with two equivalent NiLa4Ni8 cuboctahedra, and faces with eight NiLa4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.48–2.51 Å. In the third Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent La, eight Ni, and one Al atom. There are a spread of Ni–Ni bond distances ranging from 2.45–2.52 Å. The Ni–Al bond length is 2.53 Å. In the fourth Ni site, Ni ismore » bonded in a 2-coordinate geometry to four Ni and two equivalent Al atoms. There are one shorter (2.49 Å) and one longer (2.52 Å) Ni–Al bond lengths. In the fifth Ni site, Ni is bonded to four equivalent La and eight Ni atoms to form NiLa4Ni8 cuboctahedra that share corners with four equivalent NiLa4Ni8 cuboctahedra, corners with four equivalent HLa2AlNi trigonal pyramids, edges with two equivalent NiLa4Ni8 cuboctahedra, and faces with eight NiLa4Ni8 cuboctahedra. There are one shorter (2.51 Å) and one longer (2.53 Å) Ni–Ni bond lengths. In the sixth Ni site, Ni is bonded to four equivalent La and eight Ni atoms to form NiLa4Ni8 cuboctahedra that share corners with four equivalent NiLa4Ni8 cuboctahedra, corners with four equivalent HLa2AlNi trigonal pyramids, edges with two equivalent NiLa4Ni8 cuboctahedra, and faces with eight NiLa4Ni8 cuboctahedra. In the seventh Ni site, Ni is bonded in a distorted single-bond geometry to four Ni and one H atom. The Ni–H bond length is 1.62 Å. Al is bonded in a distorted single-bond geometry to six Ni and one H atom. The Al–H bond length is 1.90 Å. H is bonded to two equivalent La, one Ni, and one Al atom to form distorted HLa2AlNi trigonal pyramids that share corners with twelve NiLa4Ni8 cuboctahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-567838
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; La2AlNi9H; Al-H-La-Ni
OSTI Identifier:
1272964
DOI:
https://doi.org/10.17188/1272964

Citation Formats

The Materials Project. Materials Data on La2AlNi9H by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1272964.
The Materials Project. Materials Data on La2AlNi9H by Materials Project. United States. doi:https://doi.org/10.17188/1272964
The Materials Project. 2020. "Materials Data on La2AlNi9H by Materials Project". United States. doi:https://doi.org/10.17188/1272964. https://www.osti.gov/servlets/purl/1272964. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1272964,
title = {Materials Data on La2AlNi9H by Materials Project},
author = {The Materials Project},
abstractNote = {La2Ni9AlH crystallizes in the monoclinic Pm space group. The structure is three-dimensional. La is bonded in a distorted single-bond geometry to twelve Ni and one H atom. There are a spread of La–Ni bond distances ranging from 2.83–3.16 Å. The La–H bond length is 2.35 Å. There are seven inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent La, eight Ni, and one Al atom. There are a spread of Ni–Ni bond distances ranging from 2.46–2.92 Å. The Ni–Al bond length is 2.50 Å. In the second Ni site, Ni is bonded to four equivalent La and eight Ni atoms to form NiLa4Ni8 cuboctahedra that share corners with four equivalent NiLa4Ni8 cuboctahedra, corners with four equivalent HLa2AlNi trigonal pyramids, edges with two equivalent NiLa4Ni8 cuboctahedra, and faces with eight NiLa4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.48–2.51 Å. In the third Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent La, eight Ni, and one Al atom. There are a spread of Ni–Ni bond distances ranging from 2.45–2.52 Å. The Ni–Al bond length is 2.53 Å. In the fourth Ni site, Ni is bonded in a 2-coordinate geometry to four Ni and two equivalent Al atoms. There are one shorter (2.49 Å) and one longer (2.52 Å) Ni–Al bond lengths. In the fifth Ni site, Ni is bonded to four equivalent La and eight Ni atoms to form NiLa4Ni8 cuboctahedra that share corners with four equivalent NiLa4Ni8 cuboctahedra, corners with four equivalent HLa2AlNi trigonal pyramids, edges with two equivalent NiLa4Ni8 cuboctahedra, and faces with eight NiLa4Ni8 cuboctahedra. There are one shorter (2.51 Å) and one longer (2.53 Å) Ni–Ni bond lengths. In the sixth Ni site, Ni is bonded to four equivalent La and eight Ni atoms to form NiLa4Ni8 cuboctahedra that share corners with four equivalent NiLa4Ni8 cuboctahedra, corners with four equivalent HLa2AlNi trigonal pyramids, edges with two equivalent NiLa4Ni8 cuboctahedra, and faces with eight NiLa4Ni8 cuboctahedra. In the seventh Ni site, Ni is bonded in a distorted single-bond geometry to four Ni and one H atom. The Ni–H bond length is 1.62 Å. Al is bonded in a distorted single-bond geometry to six Ni and one H atom. The Al–H bond length is 1.90 Å. H is bonded to two equivalent La, one Ni, and one Al atom to form distorted HLa2AlNi trigonal pyramids that share corners with twelve NiLa4Ni8 cuboctahedra.},
doi = {10.17188/1272964},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}