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

Title: Materials Data on LaNb2CuBrO7 by Materials Project

Abstract

LaNb2CuO7Br is Pb(Zr_(1-x)Ti_x)O3-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. La3+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.51–2.77 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.81–2.27 Å. In the second Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.80–2.27 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted linear geometry to two equivalent O2- and four equivalent Br1- atoms. Both Cu–O bond lengths are 1.85 Å. There are two shorter (2.72 Å) and two longer (2.86 Å) Cu–Br bond lengths. In the second Cu2+ site, Cu2+ is bonded in a distorted linear geometry to two equivalent O2- and four equivalent Br1- atoms. Both Cu–O bond lengths are 1.85 Å. There are two shorter (2.60 Å) and two longer (3.02 Å) Cu–Br bond lengths. There are eight inequivalent O2- sites. Inmore » the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+ and two Nb5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+ and two Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two equivalent La3+ and two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent La3+ and two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent La3+ and two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two Nb5+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to one Nb5+ and one Cu2+ atom. In the eighth O2- site, O2- is bonded in a linear geometry to one Nb5+ and one Cu2+ atom. Br1- is bonded in a 4-coordinate geometry to four Cu2+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1223070
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; LaNb2CuBrO7; Br-Cu-La-Nb-O
OSTI Identifier:
1716940
DOI:
https://doi.org/10.17188/1716940

Citation Formats

The Materials Project. Materials Data on LaNb2CuBrO7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1716940.
The Materials Project. Materials Data on LaNb2CuBrO7 by Materials Project. United States. doi:https://doi.org/10.17188/1716940
The Materials Project. 2020. "Materials Data on LaNb2CuBrO7 by Materials Project". United States. doi:https://doi.org/10.17188/1716940. https://www.osti.gov/servlets/purl/1716940. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1716940,
title = {Materials Data on LaNb2CuBrO7 by Materials Project},
author = {The Materials Project},
abstractNote = {LaNb2CuO7Br is Pb(Zr_(1-x)Ti_x)O3-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. La3+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.51–2.77 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.81–2.27 Å. In the second Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.80–2.27 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted linear geometry to two equivalent O2- and four equivalent Br1- atoms. Both Cu–O bond lengths are 1.85 Å. There are two shorter (2.72 Å) and two longer (2.86 Å) Cu–Br bond lengths. In the second Cu2+ site, Cu2+ is bonded in a distorted linear geometry to two equivalent O2- and four equivalent Br1- atoms. Both Cu–O bond lengths are 1.85 Å. There are two shorter (2.60 Å) and two longer (3.02 Å) Cu–Br bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+ and two Nb5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+ and two Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two equivalent La3+ and two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent La3+ and two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent La3+ and two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two Nb5+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to one Nb5+ and one Cu2+ atom. In the eighth O2- site, O2- is bonded in a linear geometry to one Nb5+ and one Cu2+ atom. Br1- is bonded in a 4-coordinate geometry to four Cu2+ atoms.},
doi = {10.17188/1716940},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}