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Title: Materials Data on La3Ni13B2 by Materials Project

Abstract

La3Ni13B2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to twelve Ni and six equivalent B atoms. There are eight shorter (2.92 Å) and four longer (2.93 Å) La–Ni bond lengths. There are four shorter (2.92 Å) and two longer (2.93 Å) La–B bond lengths. In the second La site, La is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of La–Ni bond distances ranging from 2.92–3.35 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent La and eight Ni atoms to form a mixture of corner, edge, and face-sharing NiLa4Ni8 cuboctahedra. There are four shorter (2.51 Å) and four longer (2.53 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to four equivalent La and eight Ni atoms to form a mixture of corner, edge, and face-sharing NiLa4Ni8 cuboctahedra. There are four shorter (2.51 Å) and two longer (2.54 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent La and sixmore » Ni atoms. All Ni–Ni bond lengths are 2.52 Å. In the fourth Ni site, Ni is bonded in a distorted L-shaped geometry to four La, two equivalent Ni, and two equivalent B atoms. Both Ni–B bond lengths are 2.06 Å. In the fifth Ni site, Ni is bonded in a distorted L-shaped geometry to four La, two equivalent Ni, and two equivalent B atoms. Both Ni–B bond lengths are 2.07 Å. B is bonded in a 6-coordinate geometry to three equivalent La and six Ni atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1190121
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; La3Ni13B2; B-La-Ni
OSTI Identifier:
1717031
DOI:
https://doi.org/10.17188/1717031

Citation Formats

The Materials Project. Materials Data on La3Ni13B2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1717031.
The Materials Project. Materials Data on La3Ni13B2 by Materials Project. United States. doi:https://doi.org/10.17188/1717031
The Materials Project. 2019. "Materials Data on La3Ni13B2 by Materials Project". United States. doi:https://doi.org/10.17188/1717031. https://www.osti.gov/servlets/purl/1717031. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1717031,
title = {Materials Data on La3Ni13B2 by Materials Project},
author = {The Materials Project},
abstractNote = {La3Ni13B2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to twelve Ni and six equivalent B atoms. There are eight shorter (2.92 Å) and four longer (2.93 Å) La–Ni bond lengths. There are four shorter (2.92 Å) and two longer (2.93 Å) La–B bond lengths. In the second La site, La is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of La–Ni bond distances ranging from 2.92–3.35 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent La and eight Ni atoms to form a mixture of corner, edge, and face-sharing NiLa4Ni8 cuboctahedra. There are four shorter (2.51 Å) and four longer (2.53 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to four equivalent La and eight Ni atoms to form a mixture of corner, edge, and face-sharing NiLa4Ni8 cuboctahedra. There are four shorter (2.51 Å) and two longer (2.54 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent La and six Ni atoms. All Ni–Ni bond lengths are 2.52 Å. In the fourth Ni site, Ni is bonded in a distorted L-shaped geometry to four La, two equivalent Ni, and two equivalent B atoms. Both Ni–B bond lengths are 2.06 Å. In the fifth Ni site, Ni is bonded in a distorted L-shaped geometry to four La, two equivalent Ni, and two equivalent B atoms. Both Ni–B bond lengths are 2.07 Å. B is bonded in a 6-coordinate geometry to three equivalent La and six Ni atoms.},
doi = {10.17188/1717031},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}