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Title: Materials Data on Li2CuAsO4 by Materials Project

Abstract

Li2CuAsO4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.47 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with four equivalent AsO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.03 Å. Cu1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–2.67 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.72–1.75 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+, two equivalent Cu1+, and one As5+ atom. In the second O2- site, O2- is bonded to three Li1+ and one As5+ atom to form distorted OLi3As tetrahedra that share corners with two equivalent OLi3As tetrahedra,more » corners with two equivalent OLi2CuAs trigonal pyramids, and an edgeedge with one OLi2CuAs trigonal pyramid. In the third O2- site, O2- is bonded to two Li1+, one Cu1+, and one As5+ atom to form a mixture of distorted edge and corner-sharing OLi2CuAs trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu1+, and one As5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-756323
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; Li2CuAsO4; As-Cu-Li-O
OSTI Identifier:
1290478
DOI:
https://doi.org/10.17188/1290478

Citation Formats

The Materials Project. Materials Data on Li2CuAsO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1290478.
The Materials Project. Materials Data on Li2CuAsO4 by Materials Project. United States. doi:https://doi.org/10.17188/1290478
The Materials Project. 2020. "Materials Data on Li2CuAsO4 by Materials Project". United States. doi:https://doi.org/10.17188/1290478. https://www.osti.gov/servlets/purl/1290478. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1290478,
title = {Materials Data on Li2CuAsO4 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2CuAsO4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.47 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with four equivalent AsO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.03 Å. Cu1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–2.67 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.72–1.75 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+, two equivalent Cu1+, and one As5+ atom. In the second O2- site, O2- is bonded to three Li1+ and one As5+ atom to form distorted OLi3As tetrahedra that share corners with two equivalent OLi3As tetrahedra, corners with two equivalent OLi2CuAs trigonal pyramids, and an edgeedge with one OLi2CuAs trigonal pyramid. In the third O2- site, O2- is bonded to two Li1+, one Cu1+, and one As5+ atom to form a mixture of distorted edge and corner-sharing OLi2CuAs trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu1+, and one As5+ atom.},
doi = {10.17188/1290478},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}