U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on KGd2CuSe4 by Materials Project
Abstract
KGd2CuSe4 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 3.26–3.96 Å. Gd3+ is bonded to six Se2- atoms to form GdSe6 octahedra that share corners with three equivalent GdSe6 octahedra, a cornercorner with one CuSe4 tetrahedra, edges with five equivalent GdSe6 octahedra, and edges with two equivalent CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–41°. There are a spread of Gd–Se bond distances ranging from 2.87–2.98 Å. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent GdSe6 octahedra, corners with two equivalent CuSe4 tetrahedra, and edges with four equivalent GdSe6 octahedra. The corner-sharing octahedral tilt angles are 8°. All Cu–Se bond lengths are 2.49 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted square co-planar geometry to two equivalent K1+ and four equivalent Gd3+ atoms. In the second Se2- site, Se2- is bonded to two equivalent K1+, three equivalent Gd3+, and one Cu1+ atom to form a mixture of distorted corner, edge, and face-sharing SeK2Gd3Cu octahedra. Themore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-861926
- 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; KGd2CuSe4; Cu-Gd-K-Se
- OSTI Identifier:
- 1309316
- DOI:
- https://doi.org/10.17188/1309316
Citation Formats
The Materials Project. Materials Data on KGd2CuSe4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1309316.
The Materials Project. Materials Data on KGd2CuSe4 by Materials Project. United States. doi:https://doi.org/10.17188/1309316
The Materials Project. 2020.
"Materials Data on KGd2CuSe4 by Materials Project". United States. doi:https://doi.org/10.17188/1309316. https://www.osti.gov/servlets/purl/1309316. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1309316,
title = {Materials Data on KGd2CuSe4 by Materials Project},
author = {The Materials Project},
abstractNote = {KGd2CuSe4 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 3.26–3.96 Å. Gd3+ is bonded to six Se2- atoms to form GdSe6 octahedra that share corners with three equivalent GdSe6 octahedra, a cornercorner with one CuSe4 tetrahedra, edges with five equivalent GdSe6 octahedra, and edges with two equivalent CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–41°. There are a spread of Gd–Se bond distances ranging from 2.87–2.98 Å. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent GdSe6 octahedra, corners with two equivalent CuSe4 tetrahedra, and edges with four equivalent GdSe6 octahedra. The corner-sharing octahedral tilt angles are 8°. All Cu–Se bond lengths are 2.49 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted square co-planar geometry to two equivalent K1+ and four equivalent Gd3+ atoms. In the second Se2- site, Se2- is bonded to two equivalent K1+, three equivalent Gd3+, and one Cu1+ atom to form a mixture of distorted corner, edge, and face-sharing SeK2Gd3Cu octahedra. The corner-sharing octahedral tilt angles are 63°. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent K1+, two equivalent Gd3+, and two equivalent Cu1+ atoms.},
doi = {10.17188/1309316},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}