U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Mg2Mo3O8 by Materials Project
Abstract
Mg2Mo3O8 is beta indium sulfide-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.11–2.34 Å. There are two inequivalent Mo4+ sites. In the first Mo4+ site, Mo4+ is bonded to six O2- atoms to form edge-sharing MoO6 octahedra. There are four shorter (2.06 Å) and two longer (2.15 Å) Mo–O bond lengths. In the second Mo4+ site, Mo4+ is bonded to six O2- atoms to form edge-sharing MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.02–2.11 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Mg2+ and two equivalent Mo4+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Mo4+ atoms. In the third O2- site, O2- is bonded to two equivalent Mg2+ and two Mo4+ atoms to form a mixture of distorted edge and corner-sharing OMg2Mo2 tetrahedra.
- Publication Date:
- Other Number(s):
- mvc-14313
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Mg-Mo-O; Mg2Mo3O8; crystal structure
- OSTI Identifier:
- 1319103
- DOI:
- https://doi.org/10.17188/1319103
Citation Formats
Materials Data on Mg2Mo3O8 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1319103.
Materials Data on Mg2Mo3O8 by Materials Project. United States. doi:https://doi.org/10.17188/1319103
2020.
"Materials Data on Mg2Mo3O8 by Materials Project". United States. doi:https://doi.org/10.17188/1319103. https://www.osti.gov/servlets/purl/1319103. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1319103,
title = {Materials Data on Mg2Mo3O8 by Materials Project},
abstractNote = {Mg2Mo3O8 is beta indium sulfide-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.11–2.34 Å. There are two inequivalent Mo4+ sites. In the first Mo4+ site, Mo4+ is bonded to six O2- atoms to form edge-sharing MoO6 octahedra. There are four shorter (2.06 Å) and two longer (2.15 Å) Mo–O bond lengths. In the second Mo4+ site, Mo4+ is bonded to six O2- atoms to form edge-sharing MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.02–2.11 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Mg2+ and two equivalent Mo4+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Mo4+ atoms. In the third O2- site, O2- is bonded to two equivalent Mg2+ and two Mo4+ atoms to form a mixture of distorted edge and corner-sharing OMg2Mo2 tetrahedra.},
doi = {10.17188/1319103},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}