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Title: Materials Data on UCu4(MoO8)2 by Materials Project

Abstract

UCu4(MoO8)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. U is bonded to six O atoms to form UO6 octahedra that share corners with four equivalent MoO4 tetrahedra. There are two shorter (1.82 Å) and four longer (2.23 Å) U–O bond lengths. Mo is bonded to four O atoms to form MoO4 tetrahedra that share corners with two equivalent UO6 octahedra and corners with three CuO6 octahedra. The corner-sharing octahedra tilt angles range from 21–51°. There are a spread of Mo–O bond distances ranging from 1.75–1.82 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form distorted CuO6 octahedra that share a cornercorner with one MoO4 tetrahedra and edges with six CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.90–2.34 Å. In the second Cu site, Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with two equivalent MoO4 tetrahedra and edges with six CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.82–2.45 Å. There are six inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanarmore » geometry to three Cu atoms. In the second O site, O is bonded in a single-bond geometry to one Mo atom. In the third O site, O is bonded in a 2-coordinate geometry to three Cu atoms. In the fourth O site, O is bonded in a single-bond geometry to one U atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one U and one Mo atom. In the sixth O site, O is bonded in a 1-coordinate geometry to one Mo and three Cu atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1191505
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; UCu4(MoO8)2; Cu-Mo-O-U
OSTI Identifier:
1732999
DOI:
https://doi.org/10.17188/1732999

Citation Formats

The Materials Project. Materials Data on UCu4(MoO8)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1732999.
The Materials Project. Materials Data on UCu4(MoO8)2 by Materials Project. United States. doi:https://doi.org/10.17188/1732999
The Materials Project. 2019. "Materials Data on UCu4(MoO8)2 by Materials Project". United States. doi:https://doi.org/10.17188/1732999. https://www.osti.gov/servlets/purl/1732999. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1732999,
title = {Materials Data on UCu4(MoO8)2 by Materials Project},
author = {The Materials Project},
abstractNote = {UCu4(MoO8)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. U is bonded to six O atoms to form UO6 octahedra that share corners with four equivalent MoO4 tetrahedra. There are two shorter (1.82 Å) and four longer (2.23 Å) U–O bond lengths. Mo is bonded to four O atoms to form MoO4 tetrahedra that share corners with two equivalent UO6 octahedra and corners with three CuO6 octahedra. The corner-sharing octahedra tilt angles range from 21–51°. There are a spread of Mo–O bond distances ranging from 1.75–1.82 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form distorted CuO6 octahedra that share a cornercorner with one MoO4 tetrahedra and edges with six CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.90–2.34 Å. In the second Cu site, Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with two equivalent MoO4 tetrahedra and edges with six CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.82–2.45 Å. There are six inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three Cu atoms. In the second O site, O is bonded in a single-bond geometry to one Mo atom. In the third O site, O is bonded in a 2-coordinate geometry to three Cu atoms. In the fourth O site, O is bonded in a single-bond geometry to one U atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one U and one Mo atom. In the sixth O site, O is bonded in a 1-coordinate geometry to one Mo and three Cu atoms.},
doi = {10.17188/1732999},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}