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Title: Materials Data on LaNi3B by Materials Project

Abstract

LaNi3B crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded in a 2-coordinate geometry to twelve Ni and two B atoms. There are a spread of La–Ni bond distances ranging from 2.97–3.20 Å. There are one shorter (2.97 Å) and one longer (3.01 Å) La–B bond lengths. In the second La site, La is bonded in a 4-coordinate geometry to twelve Ni and two equivalent B atoms. There are a spread of La–Ni bond distances ranging from 2.99–3.19 Å. Both La–B bond lengths are 3.01 Å. In the third La site, La is bonded in a 10-coordinate geometry to twelve Ni and two equivalent B atoms. There are a spread of La–Ni bond distances ranging from 3.02–3.20 Å. Both La–B bond lengths are 2.96 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted linear geometry to four equivalent La and two B atoms. There are one shorter (2.05 Å) and one longer (2.14 Å) Ni–B bond lengths. In the second Ni site, Ni is bonded in a distorted linear geometry to four La and twomore » equivalent B atoms. Both Ni–B bond lengths are 2.09 Å. In the third Ni site, Ni is bonded in a 2-coordinate geometry to four La and two B atoms. There are one shorter (2.01 Å) and one longer (2.02 Å) Ni–B bond lengths. In the fourth Ni site, Ni is bonded in a 2-coordinate geometry to four La and two B atoms. There are one shorter (2.00 Å) and one longer (2.01 Å) Ni–B bond lengths. There are three inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to two La and six Ni atoms. In the second B site, B is bonded in a 6-coordinate geometry to two equivalent La and six Ni atoms. In the third B site, B is bonded in a 8-coordinate geometry to two equivalent La and six Ni atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1203921
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; LaNi3B; B-La-Ni
OSTI Identifier:
1708117
DOI:
https://doi.org/10.17188/1708117

Citation Formats

The Materials Project. Materials Data on LaNi3B by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1708117.
The Materials Project. Materials Data on LaNi3B by Materials Project. United States. doi:https://doi.org/10.17188/1708117
The Materials Project. 2020. "Materials Data on LaNi3B by Materials Project". United States. doi:https://doi.org/10.17188/1708117. https://www.osti.gov/servlets/purl/1708117. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1708117,
title = {Materials Data on LaNi3B by Materials Project},
author = {The Materials Project},
abstractNote = {LaNi3B crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded in a 2-coordinate geometry to twelve Ni and two B atoms. There are a spread of La–Ni bond distances ranging from 2.97–3.20 Å. There are one shorter (2.97 Å) and one longer (3.01 Å) La–B bond lengths. In the second La site, La is bonded in a 4-coordinate geometry to twelve Ni and two equivalent B atoms. There are a spread of La–Ni bond distances ranging from 2.99–3.19 Å. Both La–B bond lengths are 3.01 Å. In the third La site, La is bonded in a 10-coordinate geometry to twelve Ni and two equivalent B atoms. There are a spread of La–Ni bond distances ranging from 3.02–3.20 Å. Both La–B bond lengths are 2.96 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted linear geometry to four equivalent La and two B atoms. There are one shorter (2.05 Å) and one longer (2.14 Å) Ni–B bond lengths. In the second Ni site, Ni is bonded in a distorted linear geometry to four La and two equivalent B atoms. Both Ni–B bond lengths are 2.09 Å. In the third Ni site, Ni is bonded in a 2-coordinate geometry to four La and two B atoms. There are one shorter (2.01 Å) and one longer (2.02 Å) Ni–B bond lengths. In the fourth Ni site, Ni is bonded in a 2-coordinate geometry to four La and two B atoms. There are one shorter (2.00 Å) and one longer (2.01 Å) Ni–B bond lengths. There are three inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to two La and six Ni atoms. In the second B site, B is bonded in a 6-coordinate geometry to two equivalent La and six Ni atoms. In the third B site, B is bonded in a 8-coordinate geometry to two equivalent La and six Ni atoms.},
doi = {10.17188/1708117},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}