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

Title: Materials Data on LaInNi5 by Materials Project

Abstract

LaNi5In crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a distorted hexagonal planar geometry to eighteen Ni and two In atoms. There are six shorter (2.86 Å) and twelve longer (3.20 Å) La–Ni bond lengths. Both La–In bond lengths are 3.28 Å. In the second La site, La is bonded in a 6-coordinate geometry to twelve Ni and six In atoms. There are six shorter (3.01 Å) and six longer (3.26 Å) La–Ni bond lengths. All La–In bond lengths are 3.32 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to three equivalent La, three equivalent Ni, and four In atoms. All Ni–Ni bond lengths are 2.46 Å. There are one shorter (2.63 Å) and three longer (2.95 Å) Ni–In bond lengths. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent La and nine Ni atoms. There are six shorter (2.48 Å) and three longer (2.86 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Lamore » and nine Ni atoms. All Ni–Ni bond lengths are 2.49 Å. In the fourth Ni site, Ni is bonded to three La, seven Ni, and two equivalent In atoms to form a mixture of face, edge, and corner-sharing NiLa3In2Ni7 cuboctahedra. There are two shorter (2.46 Å) and two longer (2.49 Å) Ni–Ni bond lengths. Both Ni–In bond lengths are 2.77 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 1-coordinate geometry to four La and ten Ni atoms. All In–La bond lengths are 3.32 Å. There are a spread of In–Ni bond distances ranging from 2.63–2.95 Å. In the second In site, In is bonded in a 1-coordinate geometry to four La and ten Ni atoms. The In–La bond length is 3.28 Å. In the third In site, In is bonded in a 1-coordinate geometry to four La and ten Ni atoms. All In–Ni bond lengths are 2.77 Å.« less

Authors:
Publication Date:
Other Number(s):
mp-1212410
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; LaInNi5; In-La-Ni
OSTI Identifier:
1654708
DOI:
https://doi.org/10.17188/1654708

Citation Formats

The Materials Project. Materials Data on LaInNi5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1654708.
The Materials Project. Materials Data on LaInNi5 by Materials Project. United States. doi:https://doi.org/10.17188/1654708
The Materials Project. 2020. "Materials Data on LaInNi5 by Materials Project". United States. doi:https://doi.org/10.17188/1654708. https://www.osti.gov/servlets/purl/1654708. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1654708,
title = {Materials Data on LaInNi5 by Materials Project},
author = {The Materials Project},
abstractNote = {LaNi5In crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a distorted hexagonal planar geometry to eighteen Ni and two In atoms. There are six shorter (2.86 Å) and twelve longer (3.20 Å) La–Ni bond lengths. Both La–In bond lengths are 3.28 Å. In the second La site, La is bonded in a 6-coordinate geometry to twelve Ni and six In atoms. There are six shorter (3.01 Å) and six longer (3.26 Å) La–Ni bond lengths. All La–In bond lengths are 3.32 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to three equivalent La, three equivalent Ni, and four In atoms. All Ni–Ni bond lengths are 2.46 Å. There are one shorter (2.63 Å) and three longer (2.95 Å) Ni–In bond lengths. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent La and nine Ni atoms. There are six shorter (2.48 Å) and three longer (2.86 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent La and nine Ni atoms. All Ni–Ni bond lengths are 2.49 Å. In the fourth Ni site, Ni is bonded to three La, seven Ni, and two equivalent In atoms to form a mixture of face, edge, and corner-sharing NiLa3In2Ni7 cuboctahedra. There are two shorter (2.46 Å) and two longer (2.49 Å) Ni–Ni bond lengths. Both Ni–In bond lengths are 2.77 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 1-coordinate geometry to four La and ten Ni atoms. All In–La bond lengths are 3.32 Å. There are a spread of In–Ni bond distances ranging from 2.63–2.95 Å. In the second In site, In is bonded in a 1-coordinate geometry to four La and ten Ni atoms. The In–La bond length is 3.28 Å. In the third In site, In is bonded in a 1-coordinate geometry to four La and ten Ni atoms. All In–Ni bond lengths are 2.77 Å.},
doi = {10.17188/1654708},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}