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

Title: Materials Data on RbCu2H3(SO5)2 by Materials Project

Abstract

RbCu2H3(SO5)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Rb1+ is bonded to eight O2- atoms to form distorted RbO8 hexagonal bipyramids that share corners with four SO4 tetrahedra, edges with four equivalent CuO6 octahedra, and edges with two SO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.86–2.98 Å. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four SO4 tetrahedra, edges with two equivalent RbO8 hexagonal bipyramids, and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.96–2.54 Å. There are three 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.51 Å) H–O bond length. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2-more » atoms to form SO4 tetrahedra that share corners with two equivalent RbO8 hexagonal bipyramids, corners with four equivalent CuO6 octahedra, and an edgeedge with one RbO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 43–48°. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent RbO8 hexagonal bipyramids, corners with four equivalent CuO6 octahedra, and an edgeedge with one RbO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Cu2+, and one S6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Cu2+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Cu2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted tetrahedral geometry to two equivalent Cu2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, two equivalent Cu2+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, two equivalent Cu2+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one S6+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1219621
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; RbCu2H3(SO5)2; Cu-H-O-Rb-S
OSTI Identifier:
1681026
DOI:
https://doi.org/10.17188/1681026

Citation Formats

The Materials Project. Materials Data on RbCu2H3(SO5)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1681026.
The Materials Project. Materials Data on RbCu2H3(SO5)2 by Materials Project. United States. doi:https://doi.org/10.17188/1681026
The Materials Project. 2020. "Materials Data on RbCu2H3(SO5)2 by Materials Project". United States. doi:https://doi.org/10.17188/1681026. https://www.osti.gov/servlets/purl/1681026. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1681026,
title = {Materials Data on RbCu2H3(SO5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {RbCu2H3(SO5)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Rb1+ is bonded to eight O2- atoms to form distorted RbO8 hexagonal bipyramids that share corners with four SO4 tetrahedra, edges with four equivalent CuO6 octahedra, and edges with two SO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.86–2.98 Å. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four SO4 tetrahedra, edges with two equivalent RbO8 hexagonal bipyramids, and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.96–2.54 Å. There are three 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.51 Å) H–O bond length. 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 RbO8 hexagonal bipyramids, corners with four equivalent CuO6 octahedra, and an edgeedge with one RbO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 43–48°. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent RbO8 hexagonal bipyramids, corners with four equivalent CuO6 octahedra, and an edgeedge with one RbO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Cu2+, and one S6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Cu2+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Cu2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted tetrahedral geometry to two equivalent Cu2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, two equivalent Cu2+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, two equivalent Cu2+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one S6+ atom.},
doi = {10.17188/1681026},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}