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Title: Materials Data on La12Cu10O31 by Materials Project

Abstract

La12Cu10O31 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are six inequivalent La3+ sites. In the first 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 2.48–2.67 Å. In the second La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.73 Å. In the third La3+ site, La3+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.49 Å. In the fourth La3+ site, La3+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.27–2.55 Å. In the fifth 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 2.47–2.67 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 2.32–2.62 Å. There are six inequivalent Cu+2.60+ sites. In themore » first Cu+2.60+ site, Cu+2.60+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.87–1.94 Å. In the second Cu+2.60+ site, Cu+2.60+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.87–1.94 Å. In the third Cu+2.60+ site, Cu+2.60+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.93 Å) and two longer (1.94 Å) Cu–O bond length. In the fourth Cu+2.60+ site, Cu+2.60+ is bonded in a T-shaped geometry to three O2- atoms. All Cu–O bond lengths are 1.79 Å. In the fifth Cu+2.60+ site, Cu+2.60+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.93 Å. In the sixth Cu+2.60+ site, Cu+2.60+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–1.94 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent La3+ and one Cu+2.60+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent La3+ and three Cu+2.60+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Cu+2.60+ atom. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three La3+ atoms. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to three La3+ and one Cu+2.60+ atom. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to three La3+ and one Cu+2.60+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and three Cu+2.60+ atoms. In the eighth O2- site, O2- is bonded to three La3+ and one Cu+2.60+ atom to form distorted edge-sharing OLa3Cu trigonal pyramids. In the ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to three La3+ and one Cu+2.60+ atom. In the tenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three La3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted see-saw-like geometry to three La3+ and one Cu+2.60+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Cu+2.60+ atom. In the thirteenth O2- site, O2- is bonded to two equivalent La3+ and three Cu+2.60+ atoms to form distorted corner-sharing OLa2Cu3 trigonal bipyramids. In the fourteenth O2- site, O2- is bonded to two La3+ and three Cu+2.60+ atoms to form distorted OLa2Cu3 trigonal bipyramids that share a cornercorner with one OLa2Cu3 trigonal bipyramid and an edgeedge with one OLa3Cu trigonal pyramid. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Cu+2.60+ atom. In the sixteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to three La3+ and one Cu+2.60+ atom. In the seventeenth O2- site, O2- is bonded in a distorted see-saw-like geometry to three La3+ and one Cu+2.60+ atom.« less

Publication Date:
Other Number(s):
mp-675164
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; La12Cu10O31; Cu-La-O
OSTI Identifier:
1282611
DOI:
https://doi.org/10.17188/1282611

Citation Formats

The Materials Project. Materials Data on La12Cu10O31 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1282611.
The Materials Project. Materials Data on La12Cu10O31 by Materials Project. United States. doi:https://doi.org/10.17188/1282611
The Materials Project. 2020. "Materials Data on La12Cu10O31 by Materials Project". United States. doi:https://doi.org/10.17188/1282611. https://www.osti.gov/servlets/purl/1282611. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1282611,
title = {Materials Data on La12Cu10O31 by Materials Project},
author = {The Materials Project},
abstractNote = {La12Cu10O31 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are six inequivalent La3+ sites. In the first 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 2.48–2.67 Å. In the second La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.73 Å. In the third La3+ site, La3+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.49 Å. In the fourth La3+ site, La3+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.27–2.55 Å. In the fifth 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 2.47–2.67 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 2.32–2.62 Å. There are six inequivalent Cu+2.60+ sites. In the first Cu+2.60+ site, Cu+2.60+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.87–1.94 Å. In the second Cu+2.60+ site, Cu+2.60+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.87–1.94 Å. In the third Cu+2.60+ site, Cu+2.60+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.93 Å) and two longer (1.94 Å) Cu–O bond length. In the fourth Cu+2.60+ site, Cu+2.60+ is bonded in a T-shaped geometry to three O2- atoms. All Cu–O bond lengths are 1.79 Å. In the fifth Cu+2.60+ site, Cu+2.60+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.93 Å. In the sixth Cu+2.60+ site, Cu+2.60+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–1.94 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent La3+ and one Cu+2.60+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent La3+ and three Cu+2.60+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Cu+2.60+ atom. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three La3+ atoms. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to three La3+ and one Cu+2.60+ atom. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to three La3+ and one Cu+2.60+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and three Cu+2.60+ atoms. In the eighth O2- site, O2- is bonded to three La3+ and one Cu+2.60+ atom to form distorted edge-sharing OLa3Cu trigonal pyramids. In the ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to three La3+ and one Cu+2.60+ atom. In the tenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three La3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted see-saw-like geometry to three La3+ and one Cu+2.60+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Cu+2.60+ atom. In the thirteenth O2- site, O2- is bonded to two equivalent La3+ and three Cu+2.60+ atoms to form distorted corner-sharing OLa2Cu3 trigonal bipyramids. In the fourteenth O2- site, O2- is bonded to two La3+ and three Cu+2.60+ atoms to form distorted OLa2Cu3 trigonal bipyramids that share a cornercorner with one OLa2Cu3 trigonal bipyramid and an edgeedge with one OLa3Cu trigonal pyramid. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Cu+2.60+ atom. In the sixteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to three La3+ and one Cu+2.60+ atom. In the seventeenth O2- site, O2- is bonded in a distorted see-saw-like geometry to three La3+ and one Cu+2.60+ atom.},
doi = {10.17188/1282611},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}