U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on InMoHSeO7 by Materials Project
Abstract
MoInHSeO7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mo6+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.52 Å. In3+ is bonded to six O2- atoms to form edge-sharing InO6 octahedra. There are a spread of In–O bond distances ranging from 2.12–2.24 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.77 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+, one In3+, and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two equivalent In3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Mo6+ atoms. In the fifth O2- site, O2- is bonded inmore »
- Publication Date:
- Other Number(s):
- mp-1205217
- 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; H-In-Mo-O-Se; InMoHSeO7; crystal structure
- OSTI Identifier:
- 1682173
- DOI:
- https://doi.org/10.17188/1682173
Citation Formats
Materials Data on InMoHSeO7 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1682173.
Materials Data on InMoHSeO7 by Materials Project. United States. doi:https://doi.org/10.17188/1682173
2020.
"Materials Data on InMoHSeO7 by Materials Project". United States. doi:https://doi.org/10.17188/1682173. https://www.osti.gov/servlets/purl/1682173. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1682173,
title = {Materials Data on InMoHSeO7 by Materials Project},
abstractNote = {MoInHSeO7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mo6+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.52 Å. In3+ is bonded to six O2- atoms to form edge-sharing InO6 octahedra. There are a spread of In–O bond distances ranging from 2.12–2.24 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.77 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+, one In3+, and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two equivalent In3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Mo6+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to two equivalent Mo6+ and two equivalent H1+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one Se4+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one Mo6+ and one In3+ atom.},
doi = {10.17188/1682173},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}