U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Rb2Cu4H5(SO5)4 by Materials Project
Abstract
Rb2Cu4H5(SO5)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to eight O2- atoms to form distorted RbO8 hexagonal bipyramids that share corners with four equivalent SO4 tetrahedra, edges with four CuO6 octahedra, and edges with two equivalent SO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.83–2.97 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.82–2.99 Å. There are two inequivalent Cu+2.25+ sites. In the first Cu+2.25+ site, Cu+2.25+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four SO4 tetrahedra, an edgeedge with one RbO8 hexagonal bipyramid, and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.90–2.59 Å. In the second Cu+2.25+ site, Cu+2.25+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four SO4 tetrahedra, an edgeedge with one RbO8 hexagonal bipyramid, and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging frommore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1173455
- 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; Rb2Cu4H5(SO5)4; Cu-H-O-Rb-S
- OSTI Identifier:
- 1717407
- DOI:
- https://doi.org/10.17188/1717407
Citation Formats
The Materials Project. Materials Data on Rb2Cu4H5(SO5)4 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1717407.
The Materials Project. Materials Data on Rb2Cu4H5(SO5)4 by Materials Project. United States. doi:https://doi.org/10.17188/1717407
The Materials Project. 2019.
"Materials Data on Rb2Cu4H5(SO5)4 by Materials Project". United States. doi:https://doi.org/10.17188/1717407. https://www.osti.gov/servlets/purl/1717407. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1717407,
title = {Materials Data on Rb2Cu4H5(SO5)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Rb2Cu4H5(SO5)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to eight O2- atoms to form distorted RbO8 hexagonal bipyramids that share corners with four equivalent SO4 tetrahedra, edges with four CuO6 octahedra, and edges with two equivalent SO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.83–2.97 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.82–2.99 Å. There are two inequivalent Cu+2.25+ sites. In the first Cu+2.25+ site, Cu+2.25+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four SO4 tetrahedra, an edgeedge with one RbO8 hexagonal bipyramid, and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.90–2.59 Å. In the second Cu+2.25+ site, Cu+2.25+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four SO4 tetrahedra, an edgeedge with one RbO8 hexagonal bipyramid, and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.93–2.50 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 equivalent O2- atoms. Both H–O bond lengths are 1.24 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 four CuO6 octahedra and an edgeedge with one RbO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 41–50°. There are a spread of S–O bond distances ranging from 1.46–1.53 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 and corners with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 41–48°. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Cu+2.25+, and one S6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Cu+2.25+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, two Cu+2.25+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cu+2.25+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Cu+2.25+ and two H1+ atoms. 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 3-coordinate geometry to one Rb1+, one Cu+2.25+, and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, two Cu+2.25+, and one S6+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Cu+2.25+, and one S6+ atom.},
doi = {10.17188/1717407},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri Jan 11 00:00:00 EST 2019},
month = {Fri Jan 11 00:00:00 EST 2019}
}