skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on YNiH3SO7 by Materials Project

Abstract

YNiH3SO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Y–O bond distances ranging from 2.29–2.78 Å. In the second Y3+ site, Y3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Y–O bond distances ranging from 2.28–2.78 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra and corners with two equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are two shorter (2.04 Å) and four longer (2.08 Å) Ni–O bond lengths. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra and corners with two equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are two shorter (2.04 Å) and four longer (2.08 Å) Ni–O bond lengths. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in amore » 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 O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 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. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+, one Ni2+, and one S6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+, one Ni2+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Y3+, two equivalent Ni2+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Y3+, two equivalent Ni2+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Y3+, one Ni2+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Y3+, one Ni2+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Y3+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Y3+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom.« less

Publication Date:
Other Number(s):
mp-744434
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; YNiH3SO7; H-Ni-O-S-Y
OSTI Identifier:
1288241
DOI:
https://doi.org/10.17188/1288241

Citation Formats

The Materials Project. Materials Data on YNiH3SO7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1288241.
The Materials Project. Materials Data on YNiH3SO7 by Materials Project. United States. doi:https://doi.org/10.17188/1288241
The Materials Project. 2020. "Materials Data on YNiH3SO7 by Materials Project". United States. doi:https://doi.org/10.17188/1288241. https://www.osti.gov/servlets/purl/1288241. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1288241,
title = {Materials Data on YNiH3SO7 by Materials Project},
author = {The Materials Project},
abstractNote = {YNiH3SO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Y–O bond distances ranging from 2.29–2.78 Å. In the second Y3+ site, Y3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Y–O bond distances ranging from 2.28–2.78 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra and corners with two equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are two shorter (2.04 Å) and four longer (2.08 Å) Ni–O bond lengths. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra and corners with two equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are two shorter (2.04 Å) and four longer (2.08 Å) Ni–O bond lengths. There are four 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 O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 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. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+, one Ni2+, and one S6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+, one Ni2+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Y3+, two equivalent Ni2+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Y3+, two equivalent Ni2+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Y3+, one Ni2+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Y3+, one Ni2+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Y3+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Y3+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom.},
doi = {10.17188/1288241},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}