skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on CuMoO4 by Materials Project

Abstract

CuMoO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.13 Å. In the second Mo6+ site, Mo6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.11 Å. In the third Mo6+ site, Mo6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.18 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Cu–O bond distances ranging from 1.93–2.63 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Cu–O bond distances ranging from 1.92–2.62 Å. In the third Cu2+ site, Cu2+ is bondedmore » to six O2- atoms to form distorted edge-sharing CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.92–2.55 Å. There are twelve 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 trigonal non-coplanar geometry to two Mo6+ and one Cu2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two Cu2+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Mo6+ and two equivalent Cu2+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Mo6+ and one Cu2+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Cu2+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and two Cu2+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Mo6+ and one Cu2+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mo6+ and three Cu2+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one Mo6+ and one Cu2+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cu2+ atom. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to one Mo6+ and two Cu2+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-619545
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; CuMoO4; Cu-Mo-O
OSTI Identifier:
1277986
DOI:
10.17188/1277986

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on CuMoO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1277986.
Persson, Kristin, & Project, Materials. Materials Data on CuMoO4 by Materials Project. United States. doi:10.17188/1277986.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on CuMoO4 by Materials Project". United States. doi:10.17188/1277986. https://www.osti.gov/servlets/purl/1277986. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1277986,
title = {Materials Data on CuMoO4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CuMoO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.13 Å. In the second Mo6+ site, Mo6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.11 Å. In the third Mo6+ site, Mo6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.18 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Cu–O bond distances ranging from 1.93–2.63 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Cu–O bond distances ranging from 1.92–2.62 Å. In the third Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted edge-sharing CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.92–2.55 Å. There are twelve 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 trigonal non-coplanar geometry to two Mo6+ and one Cu2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two Cu2+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Mo6+ and two equivalent Cu2+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Mo6+ and one Cu2+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Cu2+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and two Cu2+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Mo6+ and one Cu2+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mo6+ and three Cu2+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one Mo6+ and one Cu2+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cu2+ atom. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to one Mo6+ and two Cu2+ atoms.},
doi = {10.17188/1277986},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

Dataset:

Save / Share: