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Title: Materials Data on InH4CSeO7 by Materials Project

Abstract

InCH4SeO7 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one InCH4SeO7 sheet oriented in the (0, 1, 0) direction. In2+ is bonded to seven O2- atoms to form edge-sharing InO7 pentagonal bipyramids. There are a spread of In–O bond distances ranging from 2.14–2.35 Å. C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. Se4+ is bonded in a trigonal non-coplanar geometry tomore » three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.76 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one In2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one In2+, one H1+, and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one In2+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In2+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one In2+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent In2+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1192992
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; InH4CSeO7; C-H-In-O-Se
OSTI Identifier:
1717194
DOI:
https://doi.org/10.17188/1717194

Citation Formats

The Materials Project. Materials Data on InH4CSeO7 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1717194.
The Materials Project. Materials Data on InH4CSeO7 by Materials Project. United States. doi:https://doi.org/10.17188/1717194
The Materials Project. 2019. "Materials Data on InH4CSeO7 by Materials Project". United States. doi:https://doi.org/10.17188/1717194. https://www.osti.gov/servlets/purl/1717194. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1717194,
title = {Materials Data on InH4CSeO7 by Materials Project},
author = {The Materials Project},
abstractNote = {InCH4SeO7 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one InCH4SeO7 sheet oriented in the (0, 1, 0) direction. In2+ is bonded to seven O2- atoms to form edge-sharing InO7 pentagonal bipyramids. There are a spread of In–O bond distances ranging from 2.14–2.35 Å. C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 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 1.71–1.76 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one In2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one In2+, one H1+, and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one In2+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In2+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one In2+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent In2+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms.},
doi = {10.17188/1717194},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}