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Title: Materials Data on La6Cu6O17 by Materials Project

Abstract

La6Cu6O17 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.82 Å. In the second La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.65 Å. In the third La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.65 Å. In the fourth La3+ site, La3+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.82 Å. In the fifth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.20–2.65 Å. In the sixth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.19–2.65 Å. There are six inequivalent Cu+2.67+ sites. In the first Cu+2.67+ site, Cu+2.67+more » is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–1.98 Å. In the second Cu+2.67+ site, Cu+2.67+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.87–1.97 Å. In the third Cu+2.67+ site, Cu+2.67+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–2.00 Å. In the fourth Cu+2.67+ site, Cu+2.67+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–1.98 Å. In the fifth Cu+2.67+ site, Cu+2.67+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–2.00 Å. In the sixth Cu+2.67+ site, Cu+2.67+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–2.00 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded to three La3+ and one Cu+2.67+ atom to form distorted OLa3Cu tetrahedra that share corners with seven OLa3Cu tetrahedra, a cornercorner with one OLa2Cu3 trigonal bipyramid, and an edgeedge with one OLa2Cu3 trigonal bipyramid. In the second O2- site, O2- is bonded to three La3+ and one Cu+2.67+ atom to form distorted OLa3Cu tetrahedra that share corners with seven OLa3Cu tetrahedra, a cornercorner with one OLa2Cu3 trigonal bipyramid, and an edgeedge with one OLa2Cu3 trigonal bipyramid. In the third O2- site, O2- is bonded to three La3+ and one Cu+2.67+ atom to form distorted OLa3Cu tetrahedra that share corners with seven OLa3Cu tetrahedra, a cornercorner with one OLa2Cu3 trigonal bipyramid, and an edgeedge with one OLa2Cu3 trigonal bipyramid. In the fourth O2- site, O2- is bonded to two La3+ and three Cu+2.67+ atoms to form distorted OLa2Cu3 trigonal bipyramids that share corners with six OLa3Cu tetrahedra and corners with two equivalent OLa2Cu3 trigonal bipyramids. In the fifth O2- site, O2- is bonded to two La3+ and three Cu+2.67+ atoms to form distorted OLa2Cu3 trigonal bipyramids that share corners with two equivalent OLa2Cu3 trigonal bipyramids and edges with six OLa3Cu tetrahedra. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two La3+ and three Cu+2.67+ atoms. In the seventh O2- site, O2- is bonded to three La3+ and one Cu+2.67+ atom to form distorted OLa3Cu tetrahedra that share corners with seven OLa3Cu tetrahedra, a cornercorner with one OLa2Cu3 trigonal bipyramid, and an edgeedge with one OLa2Cu3 trigonal bipyramid. In the eighth O2- site, O2- is bonded to three La3+ and one Cu+2.67+ atom to form distorted OLa3Cu tetrahedra that share corners with seven OLa3Cu tetrahedra, a cornercorner with one OLa2Cu3 trigonal bipyramid, and an edgeedge with one OLa2Cu3 trigonal bipyramid. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Cu+2.67+ atom. In the tenth O2- site, O2- is bonded to three La3+ and one Cu+2.67+ atom to form distorted OLa3Cu tetrahedra that share corners with seven OLa3Cu tetrahedra, a cornercorner with one OLa2Cu3 trigonal bipyramid, and an edgeedge with one OLa2Cu3 trigonal bipyramid. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Cu+2.67+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Cu+2.67+ atom. In the thirteenth O2- site, O2- is bonded in a linear geometry to two La3+ atoms. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to three Cu+2.67+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Cu+2.67+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Cu+2.67+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Cu+2.67+ atom.« less

Publication Date:
Other Number(s):
mp-766360
DOE Contract Number:  
AC02-05CH11231
Research Org.:
LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Collaborations:
The Materials Project; MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE; Cu-La-O; La6Cu6O17; crystal structure
OSTI Identifier:
1296854
DOI:
https://doi.org/10.17188/1296854

Citation Formats

Materials Data on La6Cu6O17 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1296854.
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Materials Data on La6Cu6O17 by Materials Project. United States. doi:https://doi.org/10.17188/1296854
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2020. "Materials Data on La6Cu6O17 by Materials Project". United States. doi:https://doi.org/10.17188/1296854. https://www.osti.gov/servlets/purl/1296854. Pub date:Sat May 02 00:00:00 EDT 2020
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@article{osti_1296854,
title = {Materials Data on La6Cu6O17 by Materials Project},
abstractNote = {La6Cu6O17 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.82 Å. In the second La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.65 Å. In the third La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.65 Å. In the fourth La3+ site, La3+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.82 Å. In the fifth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.20–2.65 Å. In the sixth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.19–2.65 Å. There are six inequivalent Cu+2.67+ sites. In the first Cu+2.67+ site, Cu+2.67+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–1.98 Å. In the second Cu+2.67+ site, Cu+2.67+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.87–1.97 Å. In the third Cu+2.67+ site, Cu+2.67+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–2.00 Å. In the fourth Cu+2.67+ site, Cu+2.67+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–1.98 Å. In the fifth Cu+2.67+ site, Cu+2.67+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–2.00 Å. In the sixth Cu+2.67+ site, Cu+2.67+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–2.00 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded to three La3+ and one Cu+2.67+ atom to form distorted OLa3Cu tetrahedra that share corners with seven OLa3Cu tetrahedra, a cornercorner with one OLa2Cu3 trigonal bipyramid, and an edgeedge with one OLa2Cu3 trigonal bipyramid. In the second O2- site, O2- is bonded to three La3+ and one Cu+2.67+ atom to form distorted OLa3Cu tetrahedra that share corners with seven OLa3Cu tetrahedra, a cornercorner with one OLa2Cu3 trigonal bipyramid, and an edgeedge with one OLa2Cu3 trigonal bipyramid. In the third O2- site, O2- is bonded to three La3+ and one Cu+2.67+ atom to form distorted OLa3Cu tetrahedra that share corners with seven OLa3Cu tetrahedra, a cornercorner with one OLa2Cu3 trigonal bipyramid, and an edgeedge with one OLa2Cu3 trigonal bipyramid. In the fourth O2- site, O2- is bonded to two La3+ and three Cu+2.67+ atoms to form distorted OLa2Cu3 trigonal bipyramids that share corners with six OLa3Cu tetrahedra and corners with two equivalent OLa2Cu3 trigonal bipyramids. In the fifth O2- site, O2- is bonded to two La3+ and three Cu+2.67+ atoms to form distorted OLa2Cu3 trigonal bipyramids that share corners with two equivalent OLa2Cu3 trigonal bipyramids and edges with six OLa3Cu tetrahedra. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two La3+ and three Cu+2.67+ atoms. In the seventh O2- site, O2- is bonded to three La3+ and one Cu+2.67+ atom to form distorted OLa3Cu tetrahedra that share corners with seven OLa3Cu tetrahedra, a cornercorner with one OLa2Cu3 trigonal bipyramid, and an edgeedge with one OLa2Cu3 trigonal bipyramid. In the eighth O2- site, O2- is bonded to three La3+ and one Cu+2.67+ atom to form distorted OLa3Cu tetrahedra that share corners with seven OLa3Cu tetrahedra, a cornercorner with one OLa2Cu3 trigonal bipyramid, and an edgeedge with one OLa2Cu3 trigonal bipyramid. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Cu+2.67+ atom. In the tenth O2- site, O2- is bonded to three La3+ and one Cu+2.67+ atom to form distorted OLa3Cu tetrahedra that share corners with seven OLa3Cu tetrahedra, a cornercorner with one OLa2Cu3 trigonal bipyramid, and an edgeedge with one OLa2Cu3 trigonal bipyramid. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Cu+2.67+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Cu+2.67+ atom. In the thirteenth O2- site, O2- is bonded in a linear geometry to two La3+ atoms. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to three Cu+2.67+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Cu+2.67+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Cu+2.67+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Cu+2.67+ atom.},
doi = {10.17188/1296854},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}
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DOI: https://doi.org/10.17188/1296854
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