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Title: Materials Data on KEr2CuSe4 by Materials Project

Abstract

KEr2CuSe4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.21–3.91 Å. Er3+ is bonded to six Se2- atoms to form ErSe6 octahedra that share corners with three equivalent ErSe6 octahedra, a cornercorner with one CuSe4 tetrahedra, edges with five equivalent ErSe6 octahedra, and edges with two equivalent CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–41°. There are a spread of Er–Se bond distances ranging from 2.82–2.93 Å. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent ErSe6 octahedra, corners with two equivalent CuSe4 tetrahedra, and edges with four equivalent ErSe6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are two shorter (2.45 Å) and two longer (2.47 Å) Cu–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent K1+, two equivalent Er3+, and two equivalent Cu1+ atoms. In the second Se2- site, Se2- is bonded to two equivalent K1+, three equivalent Er3+, and one Cu1+ atom to form a mixture ofmore » distorted corner, edge, and face-sharing SeK2Er3Cu octahedra. The corner-sharing octahedral tilt angles are 62°. In the third Se2- site, Se2- is bonded in a distorted square co-planar geometry to two equivalent K1+ and four equivalent Er3+ atoms.« less

Publication Date:
Other Number(s):
mp-16560
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; KEr2CuSe4; Cu-Er-K-Se
OSTI Identifier:
1192032
DOI:
https://doi.org/10.17188/1192032

Citation Formats

The Materials Project. Materials Data on KEr2CuSe4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1192032.
The Materials Project. Materials Data on KEr2CuSe4 by Materials Project. United States. doi:https://doi.org/10.17188/1192032
The Materials Project. 2020. "Materials Data on KEr2CuSe4 by Materials Project". United States. doi:https://doi.org/10.17188/1192032. https://www.osti.gov/servlets/purl/1192032. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1192032,
title = {Materials Data on KEr2CuSe4 by Materials Project},
author = {The Materials Project},
abstractNote = {KEr2CuSe4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.21–3.91 Å. Er3+ is bonded to six Se2- atoms to form ErSe6 octahedra that share corners with three equivalent ErSe6 octahedra, a cornercorner with one CuSe4 tetrahedra, edges with five equivalent ErSe6 octahedra, and edges with two equivalent CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–41°. There are a spread of Er–Se bond distances ranging from 2.82–2.93 Å. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent ErSe6 octahedra, corners with two equivalent CuSe4 tetrahedra, and edges with four equivalent ErSe6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are two shorter (2.45 Å) and two longer (2.47 Å) Cu–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent K1+, two equivalent Er3+, and two equivalent Cu1+ atoms. In the second Se2- site, Se2- is bonded to two equivalent K1+, three equivalent Er3+, and one Cu1+ atom to form a mixture of distorted corner, edge, and face-sharing SeK2Er3Cu octahedra. The corner-sharing octahedral tilt angles are 62°. In the third Se2- site, Se2- is bonded in a distorted square co-planar geometry to two equivalent K1+ and four equivalent Er3+ atoms.},
doi = {10.17188/1192032},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}