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

Title: Materials Data on KEr2Cu3Se5 by Materials Project

Abstract

KEr2Cu3Se5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.40–3.51 Å. Er3+ is bonded to six Se2- atoms to form ErSe6 octahedra that share a cornercorner with one ErSe6 octahedra, corners with four equivalent CuSe4 tetrahedra, edges with four equivalent ErSe6 octahedra, and edges with five CuSe4 tetrahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Er–Se bond distances ranging from 2.79–2.92 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with six CuSe4 tetrahedra and edges with four equivalent ErSe6 octahedra. There are two shorter (2.43 Å) and two longer (2.66 Å) Cu–Se bond lengths. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent ErSe6 octahedra, corners with four CuSe4 tetrahedra, edges with three equivalent ErSe6 octahedra, and an edgeedge with one CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–63°. There are a spread of Cu–Se bond distances rangingmore » from 2.47–2.56 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 7-coordinate geometry to two equivalent K1+, two equivalent Er3+, and three Cu1+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent K1+, two equivalent Er3+, and two equivalent Cu1+ atoms. In the third Se2- site, Se2- is bonded to one K1+, three equivalent Er3+, and two equivalent Cu1+ atoms to form a mixture of distorted corner and edge-sharing SeKEr3Cu2 octahedra. The corner-sharing octahedral tilt angles are 52°.« less

Authors:
Publication Date:
Other Number(s):
mp-1192275
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; KEr2Cu3Se5; Cu-Er-K-Se
OSTI Identifier:
1687625
DOI:
https://doi.org/10.17188/1687625

Citation Formats

The Materials Project. Materials Data on KEr2Cu3Se5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1687625.
The Materials Project. Materials Data on KEr2Cu3Se5 by Materials Project. United States. doi:https://doi.org/10.17188/1687625
The Materials Project. 2020. "Materials Data on KEr2Cu3Se5 by Materials Project". United States. doi:https://doi.org/10.17188/1687625. https://www.osti.gov/servlets/purl/1687625. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1687625,
title = {Materials Data on KEr2Cu3Se5 by Materials Project},
author = {The Materials Project},
abstractNote = {KEr2Cu3Se5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.40–3.51 Å. Er3+ is bonded to six Se2- atoms to form ErSe6 octahedra that share a cornercorner with one ErSe6 octahedra, corners with four equivalent CuSe4 tetrahedra, edges with four equivalent ErSe6 octahedra, and edges with five CuSe4 tetrahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Er–Se bond distances ranging from 2.79–2.92 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with six CuSe4 tetrahedra and edges with four equivalent ErSe6 octahedra. There are two shorter (2.43 Å) and two longer (2.66 Å) Cu–Se bond lengths. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent ErSe6 octahedra, corners with four CuSe4 tetrahedra, edges with three equivalent ErSe6 octahedra, and an edgeedge with one CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–63°. There are a spread of Cu–Se bond distances ranging from 2.47–2.56 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 7-coordinate geometry to two equivalent K1+, two equivalent Er3+, and three Cu1+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent K1+, two equivalent Er3+, and two equivalent Cu1+ atoms. In the third Se2- site, Se2- is bonded to one K1+, three equivalent Er3+, and two equivalent Cu1+ atoms to form a mixture of distorted corner and edge-sharing SeKEr3Cu2 octahedra. The corner-sharing octahedral tilt angles are 52°.},
doi = {10.17188/1687625},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}