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Title: Materials Data on Li3AlCrO5 by Materials Project

Abstract

Li3CrAlO5 is Stannite-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent CrO4 tetrahedra, corners with three equivalent AlO4 tetrahedra, and corners with six LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.08 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra, corners with four equivalent CrO4 tetrahedra, and corners with seven LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.05 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent CrO4 tetrahedra, corners with four equivalent AlO4 tetrahedra, and corners with five LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.03 Å. Cr4+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra and corners with ten LiO4 tetrahedra. There is two shorter (1.75 Å) and two longermore » (1.87 Å) Cr–O bond length. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent CrO4 tetrahedra, corners with two equivalent AlO4 tetrahedra, and corners with eight LiO4 tetrahedra. There is three shorter (1.78 Å) and one longer (1.80 Å) Al–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and two equivalent Al3+ atoms to form corner-sharing OLi2Al2 tetrahedra. In the second O2- site, O2- is bonded to three Li1+ and one Cr4+ atom to form corner-sharing OLi3Cr tetrahedra. In the third O2- site, O2- is bonded to three Li1+ and one Cr4+ atom to form corner-sharing OLi3Cr tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Li1+, one Cr4+, and one Al3+ atom to form corner-sharing OLi2AlCr tetrahedra. In the fifth O2- site, O2- is bonded to two Li1+, one Cr4+, and one Al3+ atom to form corner-sharing OLi2AlCr tetrahedra.« less

Publication Date:
Other Number(s):
mp-770586
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; Li3AlCrO5; Al-Cr-Li-O
OSTI Identifier:
1299901
DOI:
10.17188/1299901

Citation Formats

The Materials Project. Materials Data on Li3AlCrO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1299901.
The Materials Project. Materials Data on Li3AlCrO5 by Materials Project. United States. doi:10.17188/1299901.
The Materials Project. 2020. "Materials Data on Li3AlCrO5 by Materials Project". United States. doi:10.17188/1299901. https://www.osti.gov/servlets/purl/1299901. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1299901,
title = {Materials Data on Li3AlCrO5 by Materials Project},
author = {The Materials Project},
abstractNote = {Li3CrAlO5 is Stannite-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent CrO4 tetrahedra, corners with three equivalent AlO4 tetrahedra, and corners with six LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.08 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra, corners with four equivalent CrO4 tetrahedra, and corners with seven LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.05 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent CrO4 tetrahedra, corners with four equivalent AlO4 tetrahedra, and corners with five LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.03 Å. Cr4+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra and corners with ten LiO4 tetrahedra. There is two shorter (1.75 Å) and two longer (1.87 Å) Cr–O bond length. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent CrO4 tetrahedra, corners with two equivalent AlO4 tetrahedra, and corners with eight LiO4 tetrahedra. There is three shorter (1.78 Å) and one longer (1.80 Å) Al–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and two equivalent Al3+ atoms to form corner-sharing OLi2Al2 tetrahedra. In the second O2- site, O2- is bonded to three Li1+ and one Cr4+ atom to form corner-sharing OLi3Cr tetrahedra. In the third O2- site, O2- is bonded to three Li1+ and one Cr4+ atom to form corner-sharing OLi3Cr tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Li1+, one Cr4+, and one Al3+ atom to form corner-sharing OLi2AlCr tetrahedra. In the fifth O2- site, O2- is bonded to two Li1+, one Cr4+, and one Al3+ atom to form corner-sharing OLi2AlCr tetrahedra.},
doi = {10.17188/1299901},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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