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Title: Materials Data on LiCuHSO5 by Materials Project

Abstract

LiCuHSO5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are three shorter (2.02 Å) and one longer (2.65 Å) Li–O bond lengths. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent SO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.92–2.52 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 52–63°. There are a spread of S–O bond distances ranging from 1.45–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one S6+ atom. In the second O2- site, O2- is bonded to one Li1+, two equivalent Cu2+, and one H1+ atom to form distorted corner-sharing OLiCu2H tetrahedra. In the third O2- site, O2- is bonded in a 2-coordinate geometry to onemore » Li1+, one Cu2+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+ and one S6+ atom.« less

Publication Date:
Other Number(s):
mp-1176743
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; LiCuHSO5; Cu-H-Li-O-S
OSTI Identifier:
1685783
DOI:
https://doi.org/10.17188/1685783

Citation Formats

The Materials Project. Materials Data on LiCuHSO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1685783.
The Materials Project. Materials Data on LiCuHSO5 by Materials Project. United States. doi:https://doi.org/10.17188/1685783
The Materials Project. 2020. "Materials Data on LiCuHSO5 by Materials Project". United States. doi:https://doi.org/10.17188/1685783. https://www.osti.gov/servlets/purl/1685783. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1685783,
title = {Materials Data on LiCuHSO5 by Materials Project},
author = {The Materials Project},
abstractNote = {LiCuHSO5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are three shorter (2.02 Å) and one longer (2.65 Å) Li–O bond lengths. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent SO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.92–2.52 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 52–63°. There are a spread of S–O bond distances ranging from 1.45–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one S6+ atom. In the second O2- site, O2- is bonded to one Li1+, two equivalent Cu2+, and one H1+ atom to form distorted corner-sharing OLiCu2H tetrahedra. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cu2+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+ and one S6+ atom.},
doi = {10.17188/1685783},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}