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Title: 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 » 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.« less

Authors:
Publication Date:
Other Number(s):
mp-1205217
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; InMoHSeO7; H-In-Mo-O-Se
OSTI Identifier:
1682173
DOI:
https://doi.org/10.17188/1682173

Citation Formats

The Materials Project. Materials Data on InMoHSeO7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1682173.
The Materials Project. Materials Data on InMoHSeO7 by Materials Project. United States. doi:https://doi.org/10.17188/1682173
The Materials Project. 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},
author = {The 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}
}