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Title: Materials Data on Li2ZrCuO4 by Materials Project

Abstract

Li2CuZrO4 is Caswellsilverite-derived structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, edges with four equivalent ZrO6 octahedra, and edges with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are four shorter (2.12 Å) and two longer (2.22 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent ZrO6 octahedra, corners with four equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, edges with four equivalent ZrO6 octahedra, and edges with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.12 Å) and two longer (2.37 Å) Li–O bond lengths. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent ZrO6 octahedra, edges with four equivalent CuO6 octahedra, and edges with eight LiO6more » octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.12 Å) and two longer (2.14 Å) Zr–O bond lengths. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent CuO6 octahedra, edges with four equivalent ZrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are four shorter (2.12 Å) and two longer (2.28 Å) Cu–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Zr4+, and two equivalent Cu2+ atoms to form a mixture of edge and corner-sharing OLi3ZrCu2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second O2- site, O2- is bonded to three Li1+, two equivalent Zr4+, and one Cu2+ atom to form OLi3Zr2Cu octahedra that share corners with six OLi3Zr2Cu octahedra and edges with twelve OLi3ZrCu2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third O2- site, O2- is bonded to three Li1+, two equivalent Zr4+, and one Cu2+ atom to form OLi3Zr2Cu octahedra that share corners with six OLi3Zr2Cu octahedra and edges with twelve OLi3ZrCu2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.12 Å) and one longer (2.22 Å) O–Li bond lengths. Both O–Zr bond lengths are 2.12 Å. The O–Cu bond length is 2.28 Å. In the fourth O2- site, O2- is bonded to three Li1+, two equivalent Zr4+, and one Cu2+ atom to form OLi3Zr2Cu octahedra that share corners with six OLi3Zr2Cu octahedra and edges with twelve OLi3ZrCu2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. Both O–Li bond lengths are 2.12 Å. Both O–Zr bond lengths are 2.12 Å.« less

Authors:
Publication Date:
Other Number(s):
mp-754213
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; Li2ZrCuO4; Cu-Li-O-Zr
OSTI Identifier:
1289301
DOI:
https://doi.org/10.17188/1289301

Citation Formats

The Materials Project. Materials Data on Li2ZrCuO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1289301.
The Materials Project. Materials Data on Li2ZrCuO4 by Materials Project. United States. doi:https://doi.org/10.17188/1289301
The Materials Project. 2020. "Materials Data on Li2ZrCuO4 by Materials Project". United States. doi:https://doi.org/10.17188/1289301. https://www.osti.gov/servlets/purl/1289301. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1289301,
title = {Materials Data on Li2ZrCuO4 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2CuZrO4 is Caswellsilverite-derived structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, edges with four equivalent ZrO6 octahedra, and edges with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are four shorter (2.12 Å) and two longer (2.22 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent ZrO6 octahedra, corners with four equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, edges with four equivalent ZrO6 octahedra, and edges with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.12 Å) and two longer (2.37 Å) Li–O bond lengths. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent ZrO6 octahedra, edges with four equivalent CuO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.12 Å) and two longer (2.14 Å) Zr–O bond lengths. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent CuO6 octahedra, edges with four equivalent ZrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are four shorter (2.12 Å) and two longer (2.28 Å) Cu–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Zr4+, and two equivalent Cu2+ atoms to form a mixture of edge and corner-sharing OLi3ZrCu2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second O2- site, O2- is bonded to three Li1+, two equivalent Zr4+, and one Cu2+ atom to form OLi3Zr2Cu octahedra that share corners with six OLi3Zr2Cu octahedra and edges with twelve OLi3ZrCu2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third O2- site, O2- is bonded to three Li1+, two equivalent Zr4+, and one Cu2+ atom to form OLi3Zr2Cu octahedra that share corners with six OLi3Zr2Cu octahedra and edges with twelve OLi3ZrCu2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.12 Å) and one longer (2.22 Å) O–Li bond lengths. Both O–Zr bond lengths are 2.12 Å. The O–Cu bond length is 2.28 Å. In the fourth O2- site, O2- is bonded to three Li1+, two equivalent Zr4+, and one Cu2+ atom to form OLi3Zr2Cu octahedra that share corners with six OLi3Zr2Cu octahedra and edges with twelve OLi3ZrCu2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. Both O–Li bond lengths are 2.12 Å. Both O–Zr bond lengths are 2.12 Å.},
doi = {10.17188/1289301},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}