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Title: Materials Data on Lu2Mo2C3 by Materials Project

Abstract

Lu2Mo2C3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Lu3+ is bonded to five C4- atoms to form distorted LuC5 square pyramids that share corners with two equivalent LuC5 square pyramids, corners with seven equivalent MoC4 trigonal pyramids, edges with five equivalent LuC5 square pyramids, and edges with three equivalent MoC4 trigonal pyramids. There are a spread of Lu–C bond distances ranging from 2.35–2.52 Å. Mo3+ is bonded to four C4- atoms to form MoC4 trigonal pyramids that share corners with seven equivalent LuC5 square pyramids, corners with three equivalent MoC4 trigonal pyramids, edges with three equivalent LuC5 square pyramids, and edges with two equivalent MoC4 trigonal pyramids. There are one shorter (2.04 Å) and three longer (2.12 Å) Mo–C bond lengths. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to three equivalent Lu3+ and three equivalent Mo3+ atoms to form CLu3Mo3 octahedra that share corners with six equivalent CLu4Mo2 octahedra, edges with six equivalent CLu3Mo3 octahedra, and a faceface with one CLu4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. In the second C4- site, C4- is bonded to four equivalent Lu3+ and two equivalent Mo3+ atoms to formmore » CLu4Mo2 octahedra that share corners with twelve equivalent CLu3Mo3 octahedra, edges with two equivalent CLu4Mo2 octahedra, and faces with two equivalent CLu3Mo3 octahedra. The corner-sharing octahedra tilt angles range from 44–56°.« less

Authors:
Publication Date:
Other Number(s):
mp-973756
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; Lu2Mo2C3; C-Lu-Mo
OSTI Identifier:
1314201
DOI:
https://doi.org/10.17188/1314201

Citation Formats

The Materials Project. Materials Data on Lu2Mo2C3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1314201.
The Materials Project. Materials Data on Lu2Mo2C3 by Materials Project. United States. doi:https://doi.org/10.17188/1314201
The Materials Project. 2020. "Materials Data on Lu2Mo2C3 by Materials Project". United States. doi:https://doi.org/10.17188/1314201. https://www.osti.gov/servlets/purl/1314201. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1314201,
title = {Materials Data on Lu2Mo2C3 by Materials Project},
author = {The Materials Project},
abstractNote = {Lu2Mo2C3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Lu3+ is bonded to five C4- atoms to form distorted LuC5 square pyramids that share corners with two equivalent LuC5 square pyramids, corners with seven equivalent MoC4 trigonal pyramids, edges with five equivalent LuC5 square pyramids, and edges with three equivalent MoC4 trigonal pyramids. There are a spread of Lu–C bond distances ranging from 2.35–2.52 Å. Mo3+ is bonded to four C4- atoms to form MoC4 trigonal pyramids that share corners with seven equivalent LuC5 square pyramids, corners with three equivalent MoC4 trigonal pyramids, edges with three equivalent LuC5 square pyramids, and edges with two equivalent MoC4 trigonal pyramids. There are one shorter (2.04 Å) and three longer (2.12 Å) Mo–C bond lengths. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to three equivalent Lu3+ and three equivalent Mo3+ atoms to form CLu3Mo3 octahedra that share corners with six equivalent CLu4Mo2 octahedra, edges with six equivalent CLu3Mo3 octahedra, and a faceface with one CLu4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. In the second C4- site, C4- is bonded to four equivalent Lu3+ and two equivalent Mo3+ atoms to form CLu4Mo2 octahedra that share corners with twelve equivalent CLu3Mo3 octahedra, edges with two equivalent CLu4Mo2 octahedra, and faces with two equivalent CLu3Mo3 octahedra. The corner-sharing octahedra tilt angles range from 44–56°.},
doi = {10.17188/1314201},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}