U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Mg(Mo3O8)2 by Materials Project
Abstract
Mg(Mo3O8)2 crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one Mg(Mo3O8)2 sheet oriented in the (0, 0, 1) direction. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent MoO6 octahedra and edges with three equivalent MoO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are three shorter (2.16 Å) and three longer (2.17 Å) Mg–O bond lengths. There are two inequivalent Mo5+ sites. In the first Mo5+ site, Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MgO6 octahedra and edges with four equivalent MoO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Mo–O bond distances ranging from 1.95–2.09 Å. In the second Mo5+ site, Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share an edgeedge with one MgO6 octahedra and edges with four equivalent MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 1.95–2.09 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+ and two equivalent Mo5+ atoms. In themore »
- Authors:
- Publication Date:
- Other Number(s):
- mvc-12777
- 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; Mg(Mo3O8)2; Mg-Mo-O
- OSTI Identifier:
- 1318645
- DOI:
- https://doi.org/10.17188/1318645
Citation Formats
The Materials Project. Materials Data on Mg(Mo3O8)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1318645.
The Materials Project. Materials Data on Mg(Mo3O8)2 by Materials Project. United States. doi:https://doi.org/10.17188/1318645
The Materials Project. 2020.
"Materials Data on Mg(Mo3O8)2 by Materials Project". United States. doi:https://doi.org/10.17188/1318645. https://www.osti.gov/servlets/purl/1318645. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1318645,
title = {Materials Data on Mg(Mo3O8)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Mg(Mo3O8)2 crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one Mg(Mo3O8)2 sheet oriented in the (0, 0, 1) direction. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent MoO6 octahedra and edges with three equivalent MoO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are three shorter (2.16 Å) and three longer (2.17 Å) Mg–O bond lengths. There are two inequivalent Mo5+ sites. In the first Mo5+ site, Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MgO6 octahedra and edges with four equivalent MoO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Mo–O bond distances ranging from 1.95–2.09 Å. In the second Mo5+ site, Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share an edgeedge with one MgO6 octahedra and edges with four equivalent MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 1.95–2.09 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+ and two equivalent Mo5+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Mo5+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two equivalent Mo5+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to two equivalent Mo5+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Mo5+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Mo5+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Mo5+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Mo5+ atoms.},
doi = {10.17188/1318645},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}