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Title: Materials Data on InH4S2NO8 by Materials Project

Abstract

(InH3(SO4)2)2N2H2 crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of four ammonia molecules; four hydrogen molecules; and one InH3(SO4)2 ribbon oriented in the (0, 1, 0) direction. In the InH3(SO4)2 ribbon, there are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded in a 5-coordinate geometry to one H1+ and four O2- atoms. The In–H bond length is 1.69 Å. There are a spread of In–O bond distances ranging from 2.16–2.43 Å. In the second In3+ site, In3+ is bonded in a distorted rectangular see-saw-like geometry to one H1+ and three O2- atoms. The In–H bond length is 1.68 Å. There are a spread of In–O bond distances ranging from 2.09–2.32 Å. There are six inequivalent H1+ sites. In the first 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 second H1+ site, H1+ is bonded in a single-bond geometry to one In3+ atom. 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 geometrymore » to one O2- atom. The H–O bond length is 0.99 Å. In the fifth 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 sixth H1+ site, H1+ is bonded in a single-bond geometry to one In3+ atom. There are four inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. In the second S2+ site, S2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.60 Å. In the third S2+ site, S2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.43–1.60 Å. In the fourth S2+ site, S2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.43–1.59 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one S2+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one S2+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to one H1+ and one S2+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one In3+ and one S2+ atom. In the eighth O2- site, O2- is bonded in a water-like geometry to one H1+ and one S2+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one S2+ atom. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one S2+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one In3+ and one S2+ atom. In the fourteenth O2- site, O2- is bonded in a water-like geometry to one H1+ and one S2+ atom. In the fifteenth O2- site, O2- is bonded in a water-like geometry to one In3+ and one S2+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one S2+ atom.« less

Publication Date:
Other Number(s):
mp-1213608
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; InH4S2NO8; H-In-N-O-S
OSTI Identifier:
1729136
DOI:
https://doi.org/10.17188/1729136

Citation Formats

The Materials Project. Materials Data on InH4S2NO8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1729136.
The Materials Project. Materials Data on InH4S2NO8 by Materials Project. United States. doi:https://doi.org/10.17188/1729136
The Materials Project. 2020. "Materials Data on InH4S2NO8 by Materials Project". United States. doi:https://doi.org/10.17188/1729136. https://www.osti.gov/servlets/purl/1729136. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1729136,
title = {Materials Data on InH4S2NO8 by Materials Project},
author = {The Materials Project},
abstractNote = {(InH3(SO4)2)2N2H2 crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of four ammonia molecules; four hydrogen molecules; and one InH3(SO4)2 ribbon oriented in the (0, 1, 0) direction. In the InH3(SO4)2 ribbon, there are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded in a 5-coordinate geometry to one H1+ and four O2- atoms. The In–H bond length is 1.69 Å. There are a spread of In–O bond distances ranging from 2.16–2.43 Å. In the second In3+ site, In3+ is bonded in a distorted rectangular see-saw-like geometry to one H1+ and three O2- atoms. The In–H bond length is 1.68 Å. There are a spread of In–O bond distances ranging from 2.09–2.32 Å. There are six inequivalent H1+ sites. In the first 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 second H1+ site, H1+ is bonded in a single-bond geometry to one In3+ atom. 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 0.99 Å. In the fifth 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 sixth H1+ site, H1+ is bonded in a single-bond geometry to one In3+ atom. There are four inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. In the second S2+ site, S2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.60 Å. In the third S2+ site, S2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.43–1.60 Å. In the fourth S2+ site, S2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.43–1.59 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one S2+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one S2+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to one H1+ and one S2+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one In3+ and one S2+ atom. In the eighth O2- site, O2- is bonded in a water-like geometry to one H1+ and one S2+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one S2+ atom. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one S2+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one In3+ and one S2+ atom. In the fourteenth O2- site, O2- is bonded in a water-like geometry to one H1+ and one S2+ atom. In the fifteenth O2- site, O2- is bonded in a water-like geometry to one In3+ and one S2+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one S2+ atom.},
doi = {10.17188/1729136},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}