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Title: Materials Data on LuCu(MoO4)2 by Materials Project

Abstract

LuCu(MoO4)2 is zeta iron carbide-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Lu3+ is bonded to six O2- atoms to form distorted LuO6 octahedra that share corners with eight equivalent MoO6 octahedra and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. There are a spread of Lu–O bond distances ranging from 2.16–2.30 Å. Mo6+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with four equivalent LuO6 octahedra, corners with four equivalent CuO6 octahedra, and edges with two equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of Mo–O bond distances ranging from 1.83–2.21 Å. Cu1+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with eight equivalent MoO6 octahedra and edges with two equivalent LuO6 octahedra. The corner-sharing octahedra tilt angles range from 43–55°. There are a spread of Cu–O bond distances ranging from 2.10–2.34 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Lu3+, one Mo6+, and one Cu1+ atom. In the second O2- site, O2- is bondedmore » in a distorted trigonal planar geometry to one Lu3+ and two equivalent Mo6+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Lu3+, one Mo6+, and one Cu1+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Mo6+ and one Cu1+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1211083
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; LuCu(MoO4)2; Cu-Lu-Mo-O
OSTI Identifier:
1731967
DOI:
https://doi.org/10.17188/1731967

Citation Formats

The Materials Project. Materials Data on LuCu(MoO4)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1731967.
The Materials Project. Materials Data on LuCu(MoO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1731967
The Materials Project. 2019. "Materials Data on LuCu(MoO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1731967. https://www.osti.gov/servlets/purl/1731967. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1731967,
title = {Materials Data on LuCu(MoO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {LuCu(MoO4)2 is zeta iron carbide-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Lu3+ is bonded to six O2- atoms to form distorted LuO6 octahedra that share corners with eight equivalent MoO6 octahedra and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. There are a spread of Lu–O bond distances ranging from 2.16–2.30 Å. Mo6+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with four equivalent LuO6 octahedra, corners with four equivalent CuO6 octahedra, and edges with two equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of Mo–O bond distances ranging from 1.83–2.21 Å. Cu1+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with eight equivalent MoO6 octahedra and edges with two equivalent LuO6 octahedra. The corner-sharing octahedra tilt angles range from 43–55°. There are a spread of Cu–O bond distances ranging from 2.10–2.34 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Lu3+, one Mo6+, and one Cu1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Lu3+ and two equivalent Mo6+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Lu3+, one Mo6+, and one Cu1+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Mo6+ and one Cu1+ atom.},
doi = {10.17188/1731967},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}