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Title: Materials Data on La3(B3Ru4)2 by Materials Project

Abstract

La3Ru8B6 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to two La, twelve Ru, and six equivalent B atoms. Both La–La bond lengths are 3.21 Å. There are four shorter (3.19 Å) and eight longer (3.21 Å) La–Ru bond lengths. There are four shorter (3.25 Å) and two longer (3.26 Å) La–B bond lengths. In the second La site, La is bonded in a 6-coordinate geometry to one La, ten Ru, and eight equivalent B atoms. There are a spread of La–Ru bond distances ranging from 3.07–3.30 Å. There are a spread of La–B bond distances ranging from 3.05–3.31 Å. In the third La site, La is bonded in a 6-coordinate geometry to one La, ten Ru, and eight equivalent B atoms. There are a spread of La–Ru bond distances ranging from 3.07–3.30 Å. There are a spread of La–B bond distances ranging from 3.05–3.31 Å. There are three inequivalent Ru sites. In the first Ru site, Ru is bonded in a distorted square co-planar geometry to four La and four B atoms. There are two shorter (2.21 Å)more » and two longer (2.22 Å) Ru–B bond lengths. In the second Ru site, Ru is bonded in a distorted square co-planar geometry to four La and four B atoms. There are two shorter (2.19 Å) and two longer (2.26 Å) Ru–B bond lengths. In the third Ru site, Ru is bonded in a 4-coordinate geometry to four equivalent La and four equivalent B atoms. All Ru–B bond lengths are 2.15 Å. There are three inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three equivalent La and six Ru atoms. In the second B site, B is bonded in a 6-coordinate geometry to three equivalent La and six Ru atoms. There are two shorter (3.25 Å) and one longer (3.26 Å) B–La bond lengths. There are four shorter (2.21 Å) and two longer (2.26 Å) B–Ru bond lengths. In the third B site, B is bonded in a 5-coordinate geometry to four equivalent La and five Ru atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-4676
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; La3(B3Ru4)2; B-La-Ru
OSTI Identifier:
1208333
DOI:
10.17188/1208333

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on La3(B3Ru4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1208333.
Persson, Kristin, & Project, Materials. Materials Data on La3(B3Ru4)2 by Materials Project. United States. doi:10.17188/1208333.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on La3(B3Ru4)2 by Materials Project". United States. doi:10.17188/1208333. https://www.osti.gov/servlets/purl/1208333. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1208333,
title = {Materials Data on La3(B3Ru4)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {La3Ru8B6 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to two La, twelve Ru, and six equivalent B atoms. Both La–La bond lengths are 3.21 Å. There are four shorter (3.19 Å) and eight longer (3.21 Å) La–Ru bond lengths. There are four shorter (3.25 Å) and two longer (3.26 Å) La–B bond lengths. In the second La site, La is bonded in a 6-coordinate geometry to one La, ten Ru, and eight equivalent B atoms. There are a spread of La–Ru bond distances ranging from 3.07–3.30 Å. There are a spread of La–B bond distances ranging from 3.05–3.31 Å. In the third La site, La is bonded in a 6-coordinate geometry to one La, ten Ru, and eight equivalent B atoms. There are a spread of La–Ru bond distances ranging from 3.07–3.30 Å. There are a spread of La–B bond distances ranging from 3.05–3.31 Å. There are three inequivalent Ru sites. In the first Ru site, Ru is bonded in a distorted square co-planar geometry to four La and four B atoms. There are two shorter (2.21 Å) and two longer (2.22 Å) Ru–B bond lengths. In the second Ru site, Ru is bonded in a distorted square co-planar geometry to four La and four B atoms. There are two shorter (2.19 Å) and two longer (2.26 Å) Ru–B bond lengths. In the third Ru site, Ru is bonded in a 4-coordinate geometry to four equivalent La and four equivalent B atoms. All Ru–B bond lengths are 2.15 Å. There are three inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three equivalent La and six Ru atoms. In the second B site, B is bonded in a 6-coordinate geometry to three equivalent La and six Ru atoms. There are two shorter (3.25 Å) and one longer (3.26 Å) B–La bond lengths. There are four shorter (2.21 Å) and two longer (2.26 Å) B–Ru bond lengths. In the third B site, B is bonded in a 5-coordinate geometry to four equivalent La and five Ru atoms.},
doi = {10.17188/1208333},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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