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Title: Materials Data on Li6Cr2O7 by Materials Project

Abstract

Li6Cr2O7 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.05 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with three equivalent CrO4 tetrahedra, edges with two equivalent LiO5 square pyramids, and an edgeedge with one CrO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.05–2.36 Å. In the third Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.07 Å. Cr4+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with three equivalent LiO5 square pyramids, a cornercorner with one CrO4 tetrahedra, and an edgeedge with one LiO5 square pyramid. There are a spread of Cr–O bond distances ranging from 1.76–1.87 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and one Cr4+ atom to form distorted OLi4Cr squaremore » pyramids that share a cornercorner with one OLi4Cr square pyramid, corners with two equivalent OLi2Cr2 tetrahedra, and edges with four OLi4Cr square pyramids. In the second O2- site, O2- is bonded to four Li1+ and one Cr4+ atom to form distorted OLi4Cr square pyramids that share a cornercorner with one OLi4Cr square pyramid, a cornercorner with one OLi2Cr2 tetrahedra, and edges with five OLi4Cr square pyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Cr4+ atom. In the fourth O2- site, O2- is bonded to two equivalent Li1+ and two equivalent Cr4+ atoms to form distorted corner-sharing OLi2Cr2 tetrahedra.« less

Publication Date:
Other Number(s):
mp-770871
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; Li6Cr2O7; Cr-Li-O
OSTI Identifier:
1300147
DOI:
10.17188/1300147

Citation Formats

The Materials Project. Materials Data on Li6Cr2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1300147.
The Materials Project. Materials Data on Li6Cr2O7 by Materials Project. United States. doi:10.17188/1300147.
The Materials Project. 2020. "Materials Data on Li6Cr2O7 by Materials Project". United States. doi:10.17188/1300147. https://www.osti.gov/servlets/purl/1300147. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1300147,
title = {Materials Data on Li6Cr2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {Li6Cr2O7 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.05 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with three equivalent CrO4 tetrahedra, edges with two equivalent LiO5 square pyramids, and an edgeedge with one CrO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.05–2.36 Å. In the third Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.07 Å. Cr4+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with three equivalent LiO5 square pyramids, a cornercorner with one CrO4 tetrahedra, and an edgeedge with one LiO5 square pyramid. There are a spread of Cr–O bond distances ranging from 1.76–1.87 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and one Cr4+ atom to form distorted OLi4Cr square pyramids that share a cornercorner with one OLi4Cr square pyramid, corners with two equivalent OLi2Cr2 tetrahedra, and edges with four OLi4Cr square pyramids. In the second O2- site, O2- is bonded to four Li1+ and one Cr4+ atom to form distorted OLi4Cr square pyramids that share a cornercorner with one OLi4Cr square pyramid, a cornercorner with one OLi2Cr2 tetrahedra, and edges with five OLi4Cr square pyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Cr4+ atom. In the fourth O2- site, O2- is bonded to two equivalent Li1+ and two equivalent Cr4+ atoms to form distorted corner-sharing OLi2Cr2 tetrahedra.},
doi = {10.17188/1300147},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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