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Title: Materials Data on Sc2H10S3O17 by Materials Project

Abstract

(Sc2H8S3O16)2H2H2O2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two hydrogen molecules, two water molecules, and one Sc2H8S3O16 framework. In the Sc2H8S3O16 framework, there are three inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to five O2- atoms to form distorted ScO5 trigonal bipyramids that share corners with three SO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 1.87–2.36 Å. In the second Sc3+ site, Sc3+ is bonded in a distorted square co-planar geometry to four H1+ and four O2- atoms. There are two shorter (2.38 Å) and two longer (2.42 Å) Sc–H bond lengths. There are two shorter (1.97 Å) and two longer (2.07 Å) Sc–O bond lengths. In the third Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with four SO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.04–2.19 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.65 Å) H–O bond length. In the second H1+ site, H1+ ismore » bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.56 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 distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.52 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.54 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 0.97 Å. In the seventh H1+ site, H1+ is bonded in a distorted single-bond geometry to one Sc3+ and one H1+ atom. The H–H bond length is 0.76 Å. In the eighth H1+ site, H1+ is bonded in a distorted L-shaped geometry to one Sc3+ and one H1+ atom. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one ScO5 trigonal bipyramid. There are a spread of S–O bond distances ranging from 1.44–1.54 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one ScO6 octahedra and a cornercorner with one ScO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 42°. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one ScO6 octahedra and a cornercorner with one ScO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 40°. There are a spread of S–O bond distances ranging from 1.46–1.54 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one H1+ and one S6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sc3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Sc3+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sc3+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sc3+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sc3+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to one Sc3+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sc3+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Sc3+ and one H1+ atom. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S6+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-656207
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; Sc2H10S3O17; H-O-S-Sc
OSTI Identifier:
1281337
DOI:
https://doi.org/10.17188/1281337

Citation Formats

The Materials Project. Materials Data on Sc2H10S3O17 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1281337.
The Materials Project. Materials Data on Sc2H10S3O17 by Materials Project. United States. doi:https://doi.org/10.17188/1281337
The Materials Project. 2020. "Materials Data on Sc2H10S3O17 by Materials Project". United States. doi:https://doi.org/10.17188/1281337. https://www.osti.gov/servlets/purl/1281337. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1281337,
title = {Materials Data on Sc2H10S3O17 by Materials Project},
author = {The Materials Project},
abstractNote = {(Sc2H8S3O16)2H2H2O2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two hydrogen molecules, two water molecules, and one Sc2H8S3O16 framework. In the Sc2H8S3O16 framework, there are three inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to five O2- atoms to form distorted ScO5 trigonal bipyramids that share corners with three SO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 1.87–2.36 Å. In the second Sc3+ site, Sc3+ is bonded in a distorted square co-planar geometry to four H1+ and four O2- atoms. There are two shorter (2.38 Å) and two longer (2.42 Å) Sc–H bond lengths. There are two shorter (1.97 Å) and two longer (2.07 Å) Sc–O bond lengths. In the third Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with four SO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.04–2.19 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.65 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.56 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 distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.52 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.54 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 0.97 Å. In the seventh H1+ site, H1+ is bonded in a distorted single-bond geometry to one Sc3+ and one H1+ atom. The H–H bond length is 0.76 Å. In the eighth H1+ site, H1+ is bonded in a distorted L-shaped geometry to one Sc3+ and one H1+ atom. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one ScO5 trigonal bipyramid. There are a spread of S–O bond distances ranging from 1.44–1.54 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one ScO6 octahedra and a cornercorner with one ScO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 42°. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one ScO6 octahedra and a cornercorner with one ScO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 40°. There are a spread of S–O bond distances ranging from 1.46–1.54 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one H1+ and one S6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sc3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Sc3+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sc3+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sc3+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sc3+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to one Sc3+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sc3+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Sc3+ and one H1+ atom. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S6+ atom.},
doi = {10.17188/1281337},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}