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Title: Materials Data on Lu11(Ni10C)6 by Materials Project

Abstract

Lu11Ni60C6 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 6-coordinate geometry to fifteen Ni atoms. There are a spread of Lu–Ni bond distances ranging from 2.78–2.95 Å. In the second Lu site, Lu is bonded in a distorted linear geometry to twelve Ni and two equivalent C atoms. There are four shorter (3.08 Å) and eight longer (3.25 Å) Lu–Ni bond lengths. Both Lu–C bond lengths are 2.54 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a single-bond geometry to four equivalent Lu and one C atom. The Ni–C bond length is 1.84 Å. In the second Ni site, Ni is bonded in a 2-coordinate geometry to two equivalent Lu and twelve Ni atoms. There are four shorter (2.58 Å) and eight longer (2.61 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded in a single-bond geometry to two equivalent Lu, five Ni, and one C atom. There are two shorter (2.43 Å) and two longer (2.48 Å) Ni–Ni bond lengths. The Ni–C bond length is 1.86 Å. In themore » fourth Ni site, Ni is bonded to three Lu and nine Ni atoms to form distorted NiLu3Ni9 cuboctahedra that share corners with four equivalent NiLu3Ni9 cuboctahedra, corners with three equivalent CLuNi5 octahedra, edges with three equivalent NiLu3Ni9 cuboctahedra, faces with eleven equivalent NiLu3Ni9 cuboctahedra, and a faceface with one CLuNi5 octahedra. The corner-sharing octahedra tilt angles range from 28–69°. There are one shorter (2.30 Å) and two longer (2.34 Å) Ni–Ni bond lengths. C is bonded to one Lu and five Ni atoms to form distorted CLuNi5 octahedra that share corners with twelve equivalent NiLu3Ni9 cuboctahedra, a cornercorner with one CLuNi5 octahedra, and faces with four equivalent NiLu3Ni9 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.« less

Publication Date:
Other Number(s):
mp-1203980
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; Lu11(Ni10C)6; C-Lu-Ni
OSTI Identifier:
1746887
DOI:
https://doi.org/10.17188/1746887

Citation Formats

The Materials Project. Materials Data on Lu11(Ni10C)6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1746887.
The Materials Project. Materials Data on Lu11(Ni10C)6 by Materials Project. United States. doi:https://doi.org/10.17188/1746887
The Materials Project. 2020. "Materials Data on Lu11(Ni10C)6 by Materials Project". United States. doi:https://doi.org/10.17188/1746887. https://www.osti.gov/servlets/purl/1746887. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1746887,
title = {Materials Data on Lu11(Ni10C)6 by Materials Project},
author = {The Materials Project},
abstractNote = {Lu11Ni60C6 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 6-coordinate geometry to fifteen Ni atoms. There are a spread of Lu–Ni bond distances ranging from 2.78–2.95 Å. In the second Lu site, Lu is bonded in a distorted linear geometry to twelve Ni and two equivalent C atoms. There are four shorter (3.08 Å) and eight longer (3.25 Å) Lu–Ni bond lengths. Both Lu–C bond lengths are 2.54 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a single-bond geometry to four equivalent Lu and one C atom. The Ni–C bond length is 1.84 Å. In the second Ni site, Ni is bonded in a 2-coordinate geometry to two equivalent Lu and twelve Ni atoms. There are four shorter (2.58 Å) and eight longer (2.61 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded in a single-bond geometry to two equivalent Lu, five Ni, and one C atom. There are two shorter (2.43 Å) and two longer (2.48 Å) Ni–Ni bond lengths. The Ni–C bond length is 1.86 Å. In the fourth Ni site, Ni is bonded to three Lu and nine Ni atoms to form distorted NiLu3Ni9 cuboctahedra that share corners with four equivalent NiLu3Ni9 cuboctahedra, corners with three equivalent CLuNi5 octahedra, edges with three equivalent NiLu3Ni9 cuboctahedra, faces with eleven equivalent NiLu3Ni9 cuboctahedra, and a faceface with one CLuNi5 octahedra. The corner-sharing octahedra tilt angles range from 28–69°. There are one shorter (2.30 Å) and two longer (2.34 Å) Ni–Ni bond lengths. C is bonded to one Lu and five Ni atoms to form distorted CLuNi5 octahedra that share corners with twelve equivalent NiLu3Ni9 cuboctahedra, a cornercorner with one CLuNi5 octahedra, and faces with four equivalent NiLu3Ni9 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1746887},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}