Materials Data on K2PdSe10 by Materials Project
Abstract
K2PdSe10 crystallizes in the orthorhombic I2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se+0.60- atoms. There are a spread of K–Se bond distances ranging from 3.38–4.03 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se+0.60- atoms. There are a spread of K–Se bond distances ranging from 3.39–4.00 Å. There are two inequivalent Pd4+ sites. In the first Pd4+ site, Pd4+ is bonded in a rectangular see-saw-like geometry to four Se+0.60- atoms. All Pd–Se bond lengths are 2.49 Å. In the second Pd4+ site, Pd4+ is bonded in a rectangular see-saw-like geometry to four Se+0.60- atoms. All Pd–Se bond lengths are 2.48 Å. There are ten inequivalent Se+0.60- sites. In the first Se+0.60- site, Se+0.60- is bonded in a 1-coordinate geometry to two K1+, one Pd4+, and one Se+0.60- atom. The Se–Se bond length is 2.38 Å. In the second Se+0.60- site, Se+0.60- is bonded in a 3-coordinate geometry to one K1+ and two Se+0.60- atoms. There are one shorter (2.38 Å) and one longer (2.41 Å) Se–Se bond lengths. In the third Se+0.60- site,more »
- Authors:
- Contributors:
-
Researcher:
- Publication Date:
- 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)
- Contributing Org.:
- MIT; UC Berkeley; Duke; U Louvain
- OSTI Identifier:
- 1262294
- Report Number(s):
- mp-505138
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Resource Type:
- Data
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; crystal structure; K2PdSe10; K-Pd-Se
Citation Formats
Persson, Kristin, and Project, Materials. Materials Data on K2PdSe10 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1262294.
Persson, Kristin, & Project, Materials. Materials Data on K2PdSe10 by Materials Project. United States. https://doi.org/10.17188/1262294
Persson, Kristin, and Project, Materials. Fri .
"Materials Data on K2PdSe10 by Materials Project". United States. https://doi.org/10.17188/1262294. https://www.osti.gov/servlets/purl/1262294.
@article{osti_1262294,
title = {Materials Data on K2PdSe10 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {K2PdSe10 crystallizes in the orthorhombic I2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se+0.60- atoms. There are a spread of K–Se bond distances ranging from 3.38–4.03 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se+0.60- atoms. There are a spread of K–Se bond distances ranging from 3.39–4.00 Å. There are two inequivalent Pd4+ sites. In the first Pd4+ site, Pd4+ is bonded in a rectangular see-saw-like geometry to four Se+0.60- atoms. All Pd–Se bond lengths are 2.49 Å. In the second Pd4+ site, Pd4+ is bonded in a rectangular see-saw-like geometry to four Se+0.60- atoms. All Pd–Se bond lengths are 2.48 Å. There are ten inequivalent Se+0.60- sites. In the first Se+0.60- site, Se+0.60- is bonded in a 1-coordinate geometry to two K1+, one Pd4+, and one Se+0.60- atom. The Se–Se bond length is 2.38 Å. In the second Se+0.60- site, Se+0.60- is bonded in a 3-coordinate geometry to one K1+ and two Se+0.60- atoms. There are one shorter (2.38 Å) and one longer (2.41 Å) Se–Se bond lengths. In the third Se+0.60- site, Se+0.60- is bonded in a 3-coordinate geometry to two K1+, one Pd4+, and one Se+0.60- atom. The Se–Se bond length is 2.38 Å. In the fourth Se+0.60- site, Se+0.60- is bonded in a 3-coordinate geometry to two K1+, one Pd4+, and one Se+0.60- atom. The Se–Se bond length is 2.38 Å. In the fifth Se+0.60- site, Se+0.60- is bonded in a 3-coordinate geometry to one K1+ and two Se+0.60- atoms. The Se–Se bond length is 2.41 Å. In the sixth Se+0.60- site, Se+0.60- is bonded in a 1-coordinate geometry to two K1+, one Pd4+, and one Se+0.60- atom. In the seventh Se+0.60- site, Se+0.60- is bonded in a 3-coordinate geometry to one K1+ and two Se+0.60- atoms. The Se–Se bond length is 2.39 Å. In the eighth Se+0.60- site, Se+0.60- is bonded in a 3-coordinate geometry to one K1+ and two Se+0.60- atoms. The Se–Se bond length is 2.42 Å. In the ninth Se+0.60- site, Se+0.60- is bonded in a 3-coordinate geometry to one K1+ and two Se+0.60- atoms. The Se–Se bond length is 2.39 Å. In the tenth Se+0.60- site, Se+0.60- is bonded in a 3-coordinate geometry to one K1+ and two Se+0.60- atoms. The Se–Se bond length is 2.42 Å.},
doi = {10.17188/1262294},
url = {https://www.osti.gov/biblio/1262294},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}