Search Navigation Menu
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information
Search Scientific Data

Title: Materials Data on LiCuBO3 by Materials Project

Abstract

LiCuBO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with four CuO4 tetrahedra and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.03–2.37 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent CuO4 tetrahedra and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.00–2.17 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent CuO4 tetrahedra and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.00–2.13 Å. In the fourth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with four CuO4 tetrahedra and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.04–2.40 Å.more » In the fifth Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with two equivalent CuO4 tetrahedra and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.01–2.15 Å. In the sixth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with six CuO4 tetrahedra and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.03–2.31 Å. In the seventh Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with four CuO4 tetrahedra and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.05–2.41 Å. In the eighth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with six CuO4 tetrahedra and edges with two equivalent LiO5 square pyramids. There are a spread of Li–O bond distances ranging from 2.03–2.28 Å. In the ninth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with six CuO4 tetrahedra and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.03–2.31 Å. There are nine inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–2.51 Å. In the second Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–2.59 Å. In the third Cu2+ site, Cu2+ is bonded to four O2- atoms to form distorted CuO4 tetrahedra that share corners with two equivalent CuO4 tetrahedra and corners with six LiO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.05 Å. In the fourth Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–2.11 Å. In the fifth Cu2+ site, Cu2+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with two equivalent LiO5 square pyramids, corners with two equivalent CuO4 tetrahedra, and corners with four LiO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.97–2.04 Å. In the sixth Cu2+ site, Cu2+ is bonded to four O2- atoms to form distorted CuO4 tetrahedra that share corners with two equivalent CuO4 tetrahedra and corners with six LiO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.99–2.05 Å. In the seventh Cu2+ site, Cu2+ is bonded to four O2- atoms to form distorted CuO4 tetrahedra that share corners with two equivalent LiO5 square pyramids, corners with two equivalent CuO4 tetrahedra, and corners with four LiO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.93–2.03 Å. In the eighth Cu2+ site, Cu2+ is bonded to four O2- atoms to form distorted CuO4 tetrahedra that share corners with two equivalent LiO5 square pyramids, corners with two equivalent CuO4 tetrahedra, and corners with four LiO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.09 Å. In the ninth Cu2+ site, Cu2+ is bonded to four O2- atoms to form distorted CuO4 tetrahedra that share corners with two equivalent CuO4 tetrahedra and corners with six LiO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.93–2.03 Å. There are nine inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the ninth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cu2+, and one B3+ atom. In the second O2- site, O2- is bonded to two equivalent Li1+, one Cu2+, and one B3+ atom to form distorted corner-sharing OLi2CuB tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cu2+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Cu2+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Cu2+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, two Cu2+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cu2+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cu2+, and one B3+ atom. In the ninth O2- site, O2- is bonded to two equivalent Li1+, one Cu2+, and one B3+ atom to form distorted corner-sharing OLi2CuB tetrahedra. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cu2+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, two Cu2+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cu2+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cu2+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded to two equivalent Li1+, one Cu2+, and one B3+ atom to form distorted corner-sharing OLi2CuB tetrahedra. In the fifteenth O2- site, O2- is bonded to one Li1+, two equivalent Cu2+, and one B3+ atom to form distorted corner-sharing OLiCu2B tetrahedra. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Cu2+, and one B3+ atom. In the seventeenth O2- site, O2- is bonded to one Li1+, two equivalent Cu2+, and one B3+ atom to form distorted corner-sharing OLiCu2B tetrahedra. In the eighteenth O2- site, O2- is bonded to one Li1+, two equivalent Cu2+, and one B3+ atom to form distorted corner-sharing OLiCu2B tetrahedra. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cu2+, and one B3+ atom. In the twentieth O2- site, O2- is bonded to one Li1+, two equivalent Cu2+, and one B3+ atom to form distorted corner-sharing OLiCu2B tetrahedra. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cu2+, and one B3+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cu2+, and one B3+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cu2+, and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cu2+, and one B3+ atom. In the twenty-fifth O2- site, O2- is bonded to two equivalent Li1+, one Cu2+, and one B3+ atom to form distorted corner-sharing OLi2CuB trigonal pyramids. In the twenty-sixth O2- site, O2- is bonded to one Li1+, two equivalent Cu2+, and one B3+ atom to form distorted OLiCu2B tetrahedra that share corners with five OLiCu2B tetrahedra and corners with two equivalent OLi2CuB trigonal pyramids. In the twenty-seventh O2- site, O2- is bonded to one Li1+, two equivalent Cu2+, and one B3+ atom to form distorted OLiCu2B tetrahedra that share corners with three OLiCu2B tetrahedra and corners with two equivalent OLi2CuB trigonal pyramids.« less

Authors:
Publication Date:
Other Number(s):
mp-776378
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; LiCuBO3; B-Cu-Li-O
OSTI Identifier:
1304252
DOI:
https://doi.org/10.17188/1304252

Citation Formats

The Materials Project. Materials Data on LiCuBO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1304252.
Copy to clipboard
The Materials Project. Materials Data on LiCuBO3 by Materials Project. United States. doi:https://doi.org/10.17188/1304252
Copy to clipboard
The Materials Project. 2020. "Materials Data on LiCuBO3 by Materials Project". United States. doi:https://doi.org/10.17188/1304252. https://www.osti.gov/servlets/purl/1304252. Pub date:Thu Jun 04 00:00:00 EDT 2020
Copy to clipboard
@article{osti_1304252,
title = {Materials Data on LiCuBO3 by Materials Project},
author = {The Materials Project},
abstractNote = {LiCuBO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with four CuO4 tetrahedra and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.03–2.37 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent CuO4 tetrahedra and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.00–2.17 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent CuO4 tetrahedra and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.00–2.13 Å. In the fourth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with four CuO4 tetrahedra and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.04–2.40 Å. In the fifth Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with two equivalent CuO4 tetrahedra and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.01–2.15 Å. In the sixth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with six CuO4 tetrahedra and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.03–2.31 Å. In the seventh Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with four CuO4 tetrahedra and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.05–2.41 Å. In the eighth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with six CuO4 tetrahedra and edges with two equivalent LiO5 square pyramids. There are a spread of Li–O bond distances ranging from 2.03–2.28 Å. In the ninth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with six CuO4 tetrahedra and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.03–2.31 Å. There are nine inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–2.51 Å. In the second Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–2.59 Å. In the third Cu2+ site, Cu2+ is bonded to four O2- atoms to form distorted CuO4 tetrahedra that share corners with two equivalent CuO4 tetrahedra and corners with six LiO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.05 Å. In the fourth Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–2.11 Å. In the fifth Cu2+ site, Cu2+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with two equivalent LiO5 square pyramids, corners with two equivalent CuO4 tetrahedra, and corners with four LiO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.97–2.04 Å. In the sixth Cu2+ site, Cu2+ is bonded to four O2- atoms to form distorted CuO4 tetrahedra that share corners with two equivalent CuO4 tetrahedra and corners with six LiO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.99–2.05 Å. In the seventh Cu2+ site, Cu2+ is bonded to four O2- atoms to form distorted CuO4 tetrahedra that share corners with two equivalent LiO5 square pyramids, corners with two equivalent CuO4 tetrahedra, and corners with four LiO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.93–2.03 Å. In the eighth Cu2+ site, Cu2+ is bonded to four O2- atoms to form distorted CuO4 tetrahedra that share corners with two equivalent LiO5 square pyramids, corners with two equivalent CuO4 tetrahedra, and corners with four LiO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.09 Å. In the ninth Cu2+ site, Cu2+ is bonded to four O2- atoms to form distorted CuO4 tetrahedra that share corners with two equivalent CuO4 tetrahedra and corners with six LiO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.93–2.03 Å. There are nine inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the ninth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cu2+, and one B3+ atom. In the second O2- site, O2- is bonded to two equivalent Li1+, one Cu2+, and one B3+ atom to form distorted corner-sharing OLi2CuB tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cu2+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Cu2+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Cu2+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, two Cu2+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cu2+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cu2+, and one B3+ atom. In the ninth O2- site, O2- is bonded to two equivalent Li1+, one Cu2+, and one B3+ atom to form distorted corner-sharing OLi2CuB tetrahedra. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cu2+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, two Cu2+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cu2+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cu2+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded to two equivalent Li1+, one Cu2+, and one B3+ atom to form distorted corner-sharing OLi2CuB tetrahedra. In the fifteenth O2- site, O2- is bonded to one Li1+, two equivalent Cu2+, and one B3+ atom to form distorted corner-sharing OLiCu2B tetrahedra. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Cu2+, and one B3+ atom. In the seventeenth O2- site, O2- is bonded to one Li1+, two equivalent Cu2+, and one B3+ atom to form distorted corner-sharing OLiCu2B tetrahedra. In the eighteenth O2- site, O2- is bonded to one Li1+, two equivalent Cu2+, and one B3+ atom to form distorted corner-sharing OLiCu2B tetrahedra. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cu2+, and one B3+ atom. In the twentieth O2- site, O2- is bonded to one Li1+, two equivalent Cu2+, and one B3+ atom to form distorted corner-sharing OLiCu2B tetrahedra. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cu2+, and one B3+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cu2+, and one B3+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cu2+, and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cu2+, and one B3+ atom. In the twenty-fifth O2- site, O2- is bonded to two equivalent Li1+, one Cu2+, and one B3+ atom to form distorted corner-sharing OLi2CuB trigonal pyramids. In the twenty-sixth O2- site, O2- is bonded to one Li1+, two equivalent Cu2+, and one B3+ atom to form distorted OLiCu2B tetrahedra that share corners with five OLiCu2B tetrahedra and corners with two equivalent OLi2CuB trigonal pyramids. In the twenty-seventh O2- site, O2- is bonded to one Li1+, two equivalent Cu2+, and one B3+ atom to form distorted OLiCu2B tetrahedra that share corners with three OLiCu2B tetrahedra and corners with two equivalent OLi2CuB trigonal pyramids.},
doi = {10.17188/1304252},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Jun 04 00:00:00 EDT 2020},
month = {Thu Jun 04 00:00:00 EDT 2020}
}
Copy to clipboard
Dataset:
View Dataset
DOI: https://doi.org/10.17188/1304252
Save / Share:
Export Metadata
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.

Similar records in DOE Data Explorer and OSTI.GOV collections: