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Title: Materials Data on UMoC2 by Materials Project

Abstract

UMoC2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. U6+ is bonded to seven C4- atoms to form distorted UC7 pentagonal bipyramids that share corners with four equivalent UC7 pentagonal bipyramids, corners with three equivalent MoC5 trigonal bipyramids, edges with four equivalent UC7 pentagonal bipyramids, edges with seven equivalent MoC5 trigonal bipyramids, and faces with two equivalent UC7 pentagonal bipyramids. There are a spread of U–C bond distances ranging from 2.38–2.51 Å. Mo2+ is bonded to five C4- atoms to form MoC5 trigonal bipyramids that share corners with three equivalent UC7 pentagonal bipyramids, corners with four equivalent MoC5 trigonal bipyramids, edges with seven equivalent UC7 pentagonal bipyramids, and edges with two equivalent MoC5 trigonal bipyramids. There are a spread of Mo–C bond distances ranging from 2.15–2.21 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to three equivalent U6+ and three equivalent Mo2+ atoms to form CU3Mo3 octahedra that share corners with nine equivalent CU4Mo2 octahedra, edges with nine CU3Mo3 octahedra, and a faceface with one CU4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 14–58°. In the second C4- site, C4- is bonded to four equivalent U6+ and two equivalentmore » Mo2+ atoms to form a mixture of edge, face, and corner-sharing CU4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 14–58°.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-3991
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; UMoC2; C-Mo-U
OSTI Identifier:
1207708
DOI:
10.17188/1207708

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on UMoC2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1207708.
Persson, Kristin, & Project, Materials. Materials Data on UMoC2 by Materials Project. United States. doi:10.17188/1207708.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on UMoC2 by Materials Project". United States. doi:10.17188/1207708. https://www.osti.gov/servlets/purl/1207708. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1207708,
title = {Materials Data on UMoC2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {UMoC2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. U6+ is bonded to seven C4- atoms to form distorted UC7 pentagonal bipyramids that share corners with four equivalent UC7 pentagonal bipyramids, corners with three equivalent MoC5 trigonal bipyramids, edges with four equivalent UC7 pentagonal bipyramids, edges with seven equivalent MoC5 trigonal bipyramids, and faces with two equivalent UC7 pentagonal bipyramids. There are a spread of U–C bond distances ranging from 2.38–2.51 Å. Mo2+ is bonded to five C4- atoms to form MoC5 trigonal bipyramids that share corners with three equivalent UC7 pentagonal bipyramids, corners with four equivalent MoC5 trigonal bipyramids, edges with seven equivalent UC7 pentagonal bipyramids, and edges with two equivalent MoC5 trigonal bipyramids. There are a spread of Mo–C bond distances ranging from 2.15–2.21 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to three equivalent U6+ and three equivalent Mo2+ atoms to form CU3Mo3 octahedra that share corners with nine equivalent CU4Mo2 octahedra, edges with nine CU3Mo3 octahedra, and a faceface with one CU4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 14–58°. In the second C4- site, C4- is bonded to four equivalent U6+ and two equivalent Mo2+ atoms to form a mixture of edge, face, and corner-sharing CU4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 14–58°.},
doi = {10.17188/1207708},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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