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

Title: Materials Data on Li2Cr2(SO4)3 by Materials Project

Abstract

Li2Cr2(SO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent CrO6 octahedra, corners with three SO4 tetrahedra, an edgeedge with one CrO6 octahedra, an edgeedge with one SO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 57–78°. There are a spread of Li–O bond distances ranging from 2.05–2.34 Å. Cr6+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share corners with six SO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, an edgeedge with one CrO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Cr–O bond distances ranging from 2.08–2.64 Å. There are two inequivalent S+3.33+ sites. In the first S+3.33+ site, S+3.33+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent CrO6 octahedra, corners with two equivalent LiO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 29–59°. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the second S+3.33+ site,more » S+3.33+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent CrO6 octahedra and corners with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 16–35°. There is two shorter (1.46 Å) and two longer (1.51 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Cr6+, and one S+3.33+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Cr6+ and one S+3.33+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr6+ and one S+3.33+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Cr6+, and one S+3.33+ atom. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one S+3.33+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr6+, and one S+3.33+ atom.« less

Publication Date:
Other Number(s):
mp-770383
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; Li2Cr2(SO4)3; Cr-Li-O-S
OSTI Identifier:
1299741
DOI:
10.17188/1299741

Citation Formats

The Materials Project. Materials Data on Li2Cr2(SO4)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1299741.
The Materials Project. Materials Data on Li2Cr2(SO4)3 by Materials Project. United States. doi:10.17188/1299741.
The Materials Project. 2020. "Materials Data on Li2Cr2(SO4)3 by Materials Project". United States. doi:10.17188/1299741. https://www.osti.gov/servlets/purl/1299741. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1299741,
title = {Materials Data on Li2Cr2(SO4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2Cr2(SO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent CrO6 octahedra, corners with three SO4 tetrahedra, an edgeedge with one CrO6 octahedra, an edgeedge with one SO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 57–78°. There are a spread of Li–O bond distances ranging from 2.05–2.34 Å. Cr6+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share corners with six SO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, an edgeedge with one CrO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Cr–O bond distances ranging from 2.08–2.64 Å. There are two inequivalent S+3.33+ sites. In the first S+3.33+ site, S+3.33+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent CrO6 octahedra, corners with two equivalent LiO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 29–59°. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the second S+3.33+ site, S+3.33+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent CrO6 octahedra and corners with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 16–35°. There is two shorter (1.46 Å) and two longer (1.51 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Cr6+, and one S+3.33+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Cr6+ and one S+3.33+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr6+ and one S+3.33+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Cr6+, and one S+3.33+ atom. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one S+3.33+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr6+, and one S+3.33+ atom.},
doi = {10.17188/1299741},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}

Dataset:

Save / Share: