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Title: Materials Data on ErCu3Se2ClO8 by Materials Project

Abstract

ErCu3Se2O8Cl crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Er3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.29–2.49 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- and two equivalent Cl1- atoms. There is two shorter (1.91 Å) and two longer (2.04 Å) Cu–O bond length. Both Cu–Cl bond lengths are 3.05 Å. In the second Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- and two equivalent Cl1- atoms. There is two shorter (1.94 Å) and two longer (1.99 Å) Cu–O bond length. Both Cu–Cl bond lengths are 3.20 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.73 Å) and two longer (1.74 Å) Se–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Er3+, one Cu2+, and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Er3+, onemore » Cu2+, and one Se4+ atom. In the third O2- site, O2- is bonded to one Er3+ and three Cu2+ atoms to form a mixture of edge and corner-sharing OErCu3 tetrahedra. Cl1- is bonded in a 6-coordinate geometry to six Cu2+ atoms.« less

Publication Date:
Other Number(s):
mp-555517
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; ErCu3Se2ClO8; Cl-Cu-Er-O-Se
OSTI Identifier:
1268852
DOI:
10.17188/1268852

Citation Formats

The Materials Project. Materials Data on ErCu3Se2ClO8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268852.
The Materials Project. Materials Data on ErCu3Se2ClO8 by Materials Project. United States. doi:10.17188/1268852.
The Materials Project. 2020. "Materials Data on ErCu3Se2ClO8 by Materials Project". United States. doi:10.17188/1268852. https://www.osti.gov/servlets/purl/1268852. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1268852,
title = {Materials Data on ErCu3Se2ClO8 by Materials Project},
author = {The Materials Project},
abstractNote = {ErCu3Se2O8Cl crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Er3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.29–2.49 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- and two equivalent Cl1- atoms. There is two shorter (1.91 Å) and two longer (2.04 Å) Cu–O bond length. Both Cu–Cl bond lengths are 3.05 Å. In the second Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- and two equivalent Cl1- atoms. There is two shorter (1.94 Å) and two longer (1.99 Å) Cu–O bond length. Both Cu–Cl bond lengths are 3.20 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.73 Å) and two longer (1.74 Å) Se–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Er3+, one Cu2+, and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Er3+, one Cu2+, and one Se4+ atom. In the third O2- site, O2- is bonded to one Er3+ and three Cu2+ atoms to form a mixture of edge and corner-sharing OErCu3 tetrahedra. Cl1- is bonded in a 6-coordinate geometry to six Cu2+ atoms.},
doi = {10.17188/1268852},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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