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Title: Materials Data on ErCuTe2BrO6 by Materials Project

Abstract

ErCuTe2O6Br crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.30–2.57 Å. Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- and one Br1- atom. There are a spread of Cu–O bond distances ranging from 1.93–2.01 Å. The Cu–Br bond length is 3.03 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and two equivalent Br1- atoms. There are a spread of Te–O bond distances ranging from 1.90–1.94 Å. There are one shorter (3.37 Å) and one longer (3.38 Å) Te–Br bond lengths. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Br1- atom. There are a spread of Te–O bond distances ranging from 1.91–1.93 Å. The Te–Br bond length is 3.24 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Er3+, one Cu2+, and one Te4+ atom. In the second O2- site, O2- is bonded in a 2-coordinatemore » geometry to one Er3+, one Cu2+, and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Er3+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Er3+, one Cu2+, and one Te4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Er3+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Er3+, one Cu2+, and one Te4+ atom. Br1- is bonded in a 4-coordinate geometry to one Cu2+ and three Te4+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-559895
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; ErCuTe2BrO6; Br-Cu-Er-O-Te
OSTI Identifier:
1271116
DOI:
https://doi.org/10.17188/1271116

Citation Formats

The Materials Project. Materials Data on ErCuTe2BrO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1271116.
The Materials Project. Materials Data on ErCuTe2BrO6 by Materials Project. United States. doi:https://doi.org/10.17188/1271116
The Materials Project. 2020. "Materials Data on ErCuTe2BrO6 by Materials Project". United States. doi:https://doi.org/10.17188/1271116. https://www.osti.gov/servlets/purl/1271116. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1271116,
title = {Materials Data on ErCuTe2BrO6 by Materials Project},
author = {The Materials Project},
abstractNote = {ErCuTe2O6Br crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.30–2.57 Å. Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- and one Br1- atom. There are a spread of Cu–O bond distances ranging from 1.93–2.01 Å. The Cu–Br bond length is 3.03 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and two equivalent Br1- atoms. There are a spread of Te–O bond distances ranging from 1.90–1.94 Å. There are one shorter (3.37 Å) and one longer (3.38 Å) Te–Br bond lengths. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Br1- atom. There are a spread of Te–O bond distances ranging from 1.91–1.93 Å. The Te–Br bond length is 3.24 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Er3+, one Cu2+, and one Te4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Er3+, one Cu2+, and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Er3+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Er3+, one Cu2+, and one Te4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Er3+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Er3+, one Cu2+, and one Te4+ atom. Br1- is bonded in a 4-coordinate geometry to one Cu2+ and three Te4+ atoms.},
doi = {10.17188/1271116},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}