U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CuMo3O11 by Materials Project
Abstract
(Mo3CuO10)2O2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four water molecules and one Mo3CuO10 framework. In the Mo3CuO10 framework, there are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.78–2.23 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.30 Å. Cu is bonded in a distorted trigonal pyramidal geometry to four O atoms. There is two shorter (1.87 Å) and two longer (2.01 Å) Cu–O bond length. There are seven inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Mo and one Cu atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Mo and one Cu atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Mo and one Cu atom. In the fourth O site, O is bonded in a distorted T-shaped geometry to three Momore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1198174
- 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; CuMo3O11; Cu-Mo-O
- OSTI Identifier:
- 1684517
- DOI:
- https://doi.org/10.17188/1684517
Citation Formats
The Materials Project. Materials Data on CuMo3O11 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1684517.
The Materials Project. Materials Data on CuMo3O11 by Materials Project. United States. doi:https://doi.org/10.17188/1684517
The Materials Project. 2020.
"Materials Data on CuMo3O11 by Materials Project". United States. doi:https://doi.org/10.17188/1684517. https://www.osti.gov/servlets/purl/1684517. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1684517,
title = {Materials Data on CuMo3O11 by Materials Project},
author = {The Materials Project},
abstractNote = {(Mo3CuO10)2O2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four water molecules and one Mo3CuO10 framework. In the Mo3CuO10 framework, there are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.78–2.23 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.30 Å. Cu is bonded in a distorted trigonal pyramidal geometry to four O atoms. There is two shorter (1.87 Å) and two longer (2.01 Å) Cu–O bond length. There are seven inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Mo and one Cu atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Mo and one Cu atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Mo and one Cu atom. In the fourth O site, O is bonded in a distorted T-shaped geometry to three Mo atoms. In the fifth O site, O is bonded in a single-bond geometry to one Mo atom. In the sixth O site, O is bonded in a 3-coordinate geometry to three Mo atoms. In the seventh O site, O is bonded in a trigonal non-coplanar geometry to three Mo atoms.},
doi = {10.17188/1684517},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}