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Title: Materials Data on InH12S2NO12 by Materials Project

Abstract

InH6S2O11NH4H2O crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of four ammonium molecules; four water molecules; and one InH6S2O11 sheet oriented in the (0, 0, 1) direction. In the InH6S2O11 sheet, there are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with four SO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.16–2.22 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with four SO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.16–2.21 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.55 Å) H–O bond length. In the second 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 third 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 fourth H1+ site, H1+more » 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 distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the sixth 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 seventh H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.68 Å) H–O bond length. In the eighth 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 ninth 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 tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the eleventh 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 twelfth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.58 Å) H–O bond length. There are four inequivalent S2+ sites. In the first S2+ site, S2+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two InO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. In the second S2+ site, S2+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two InO6 octahedra. The corner-sharing octahedra tilt angles range from 44–50°. There are a spread of S–O bond distances ranging from 1.47–1.53 Å. In the third S2+ site, S2+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two InO6 octahedra. The corner-sharing octahedra tilt angles range from 44–49°. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. In the fourth S2+ site, S2+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two InO6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. There are twenty-two 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 120 degrees geometry to one In3+ and one S2+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one S2+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S2+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one In3+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one S2+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one S2+ atom. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to one In3+ and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to one In3+ and two H1+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to three H1+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ and one S2+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one S2+ atom. In the sixteenth O2- site, O2- is bonded in a distorted water-like geometry to one In3+ and two H1+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S2+ atom. In the eighteenth O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one S2+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one S2+ atom. In the twenty-first O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the twenty-second O2- site, O2- is bonded in a single-bond geometry to one S2+ atom.« less

Publication Date:
Other Number(s):
mp-774224
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; InH12S2NO12; H-In-N-O-S
OSTI Identifier:
1302416
DOI:
10.17188/1302416

Citation Formats

The Materials Project. Materials Data on InH12S2NO12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1302416.
The Materials Project. Materials Data on InH12S2NO12 by Materials Project. United States. doi:10.17188/1302416.
The Materials Project. 2020. "Materials Data on InH12S2NO12 by Materials Project". United States. doi:10.17188/1302416. https://www.osti.gov/servlets/purl/1302416. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1302416,
title = {Materials Data on InH12S2NO12 by Materials Project},
author = {The Materials Project},
abstractNote = {InH6S2O11NH4H2O crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of four ammonium molecules; four water molecules; and one InH6S2O11 sheet oriented in the (0, 0, 1) direction. In the InH6S2O11 sheet, there are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with four SO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.16–2.22 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with four SO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.16–2.21 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.55 Å) H–O bond length. In the second 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 third 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 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 distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the sixth 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 seventh H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.68 Å) H–O bond length. In the eighth 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 ninth 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 tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the eleventh 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 twelfth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.58 Å) H–O bond length. There are four inequivalent S2+ sites. In the first S2+ site, S2+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two InO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. In the second S2+ site, S2+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two InO6 octahedra. The corner-sharing octahedra tilt angles range from 44–50°. There are a spread of S–O bond distances ranging from 1.47–1.53 Å. In the third S2+ site, S2+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two InO6 octahedra. The corner-sharing octahedra tilt angles range from 44–49°. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. In the fourth S2+ site, S2+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two InO6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. There are twenty-two 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 120 degrees geometry to one In3+ and one S2+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one S2+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S2+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one In3+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one S2+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one S2+ atom. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to one In3+ and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to one In3+ and two H1+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to three H1+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ and one S2+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one S2+ atom. In the sixteenth O2- site, O2- is bonded in a distorted water-like geometry to one In3+ and two H1+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S2+ atom. In the eighteenth O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one S2+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one S2+ atom. In the twenty-first O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the twenty-second O2- site, O2- is bonded in a single-bond geometry to one S2+ atom.},
doi = {10.17188/1302416},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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