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Title: Materials Data on Cu2MoSeO7 by Materials Project

Abstract

MoCu2SeO7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent CuO5 square pyramids. There are a spread of Mo–O bond distances ranging from 1.77–1.87 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.74 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with two equivalent MoO4 tetrahedra and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.94–2.31 Å. Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.74 Å) and one longer (1.78 Å) Se–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cu2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and one Cu2+ atom. In the thirdmore » O2- site, O2- is bonded in a distorted linear geometry to one Mo6+ and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu2+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu2+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Cu2+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1200069
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; Cu2MoSeO7; Cu-Mo-O-Se
OSTI Identifier:
1681504
DOI:
https://doi.org/10.17188/1681504

Citation Formats

The Materials Project. Materials Data on Cu2MoSeO7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1681504.
The Materials Project. Materials Data on Cu2MoSeO7 by Materials Project. United States. doi:https://doi.org/10.17188/1681504
The Materials Project. 2020. "Materials Data on Cu2MoSeO7 by Materials Project". United States. doi:https://doi.org/10.17188/1681504. https://www.osti.gov/servlets/purl/1681504. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1681504,
title = {Materials Data on Cu2MoSeO7 by Materials Project},
author = {The Materials Project},
abstractNote = {MoCu2SeO7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent CuO5 square pyramids. There are a spread of Mo–O bond distances ranging from 1.77–1.87 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.74 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with two equivalent MoO4 tetrahedra and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.94–2.31 Å. Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.74 Å) and one longer (1.78 Å) Se–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cu2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and one Cu2+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Mo6+ and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu2+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu2+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Cu2+ atoms.},
doi = {10.17188/1681504},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}