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Title: Materials Data on Ba4LiCu(CO5)2 by Materials Project

Abstract

Ba4LiCuO4(CO3)2 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Li1+ is bonded in an octahedral geometry to six O2- atoms. There are two shorter (2.23 Å) and four longer (2.25 Å) Li–O bond lengths. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.26 Å. Cu3+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.88 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.32 Å) C–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Ba2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four equivalent Ba2+, and one C4+ atom. In the third O2- site, O2- is bonded to one Li1+, four equivalent Ba2+, and one Cu3+ atom to form a mixture of distorted face, edge, and corner-sharing OBa4LiCu octahedra. The corner-sharing octahedral tilt angles are 2°.

Authors:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1191193
Report Number(s):
mp-15472
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; Ba4LiCu(CO5)2; Ba-C-Cu-Li-O

Citation Formats

The Materials Project. Materials Data on Ba4LiCu(CO5)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1191193.
The Materials Project. Materials Data on Ba4LiCu(CO5)2 by Materials Project. United States. https://doi.org/10.17188/1191193
The Materials Project. 2020. "Materials Data on Ba4LiCu(CO5)2 by Materials Project". United States. https://doi.org/10.17188/1191193. https://www.osti.gov/servlets/purl/1191193.
@article{osti_1191193,
title = {Materials Data on Ba4LiCu(CO5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba4LiCuO4(CO3)2 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Li1+ is bonded in an octahedral geometry to six O2- atoms. There are two shorter (2.23 Å) and four longer (2.25 Å) Li–O bond lengths. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.26 Å. Cu3+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.88 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.32 Å) C–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Ba2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four equivalent Ba2+, and one C4+ atom. In the third O2- site, O2- is bonded to one Li1+, four equivalent Ba2+, and one Cu3+ atom to form a mixture of distorted face, edge, and corner-sharing OBa4LiCu octahedra. The corner-sharing octahedral tilt angles are 2°.},
doi = {10.17188/1191193},
url = {https://www.osti.gov/biblio/1191193}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 15 00:00:00 EDT 2020},
month = {Wed Jul 15 00:00:00 EDT 2020}
}