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Title: Materials Data on LuNi2B2C by Materials Project

Abstract

LuNi2B2C crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Lu3+ is bonded in a square co-planar geometry to four equivalent C2- atoms. All Lu–C bond lengths are 2.45 Å. Ni+2.50+ is bonded to four equivalent B3- atoms to form NiB4 tetrahedra that share corners with four equivalent CLu4B2 octahedra, corners with four equivalent NiB4 tetrahedra, and edges with four equivalent NiB4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. All Ni–B bond lengths are 2.08 Å. B3- is bonded in a distorted single-bond geometry to four equivalent Ni+2.50+ and one C2- atom. The B–C bond length is 1.49 Å. C2- is bonded to four equivalent Lu3+ and two equivalent B3- atoms to form distorted CLu4B2 octahedra that share corners with four equivalent CLu4B2 octahedra, corners with eight equivalent NiB4 tetrahedra, and edges with four equivalent CLu4B2 octahedra. The corner-sharing octahedral tilt angles are 0°.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-6544
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; LuNi2B2C; B-C-Lu-Ni
OSTI Identifier:
1281287
DOI:
10.17188/1281287

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on LuNi2B2C by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1281287.
Persson, Kristin, & Project, Materials. Materials Data on LuNi2B2C by Materials Project. United States. doi:10.17188/1281287.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on LuNi2B2C by Materials Project". United States. doi:10.17188/1281287. https://www.osti.gov/servlets/purl/1281287. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1281287,
title = {Materials Data on LuNi2B2C by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {LuNi2B2C crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Lu3+ is bonded in a square co-planar geometry to four equivalent C2- atoms. All Lu–C bond lengths are 2.45 Å. Ni+2.50+ is bonded to four equivalent B3- atoms to form NiB4 tetrahedra that share corners with four equivalent CLu4B2 octahedra, corners with four equivalent NiB4 tetrahedra, and edges with four equivalent NiB4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. All Ni–B bond lengths are 2.08 Å. B3- is bonded in a distorted single-bond geometry to four equivalent Ni+2.50+ and one C2- atom. The B–C bond length is 1.49 Å. C2- is bonded to four equivalent Lu3+ and two equivalent B3- atoms to form distorted CLu4B2 octahedra that share corners with four equivalent CLu4B2 octahedra, corners with eight equivalent NiB4 tetrahedra, and edges with four equivalent CLu4B2 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1281287},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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