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Title: Materials Data on K(SbSe2)2 by Materials Project

Abstract

K(SbSe2)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Se+1.75- atoms. There are a spread of K–Se bond distances ranging from 3.41–3.88 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted see-saw-like geometry to four Se+1.75- atoms. There are a spread of Sb–Se bond distances ranging from 2.62–3.21 Å. In the second Sb3+ site, Sb3+ is bonded to five Se+1.75- atoms to form distorted edge-sharing SbSe5 square pyramids. There are a spread of Sb–Se bond distances ranging from 2.59–3.40 Å. There are four inequivalent Se+1.75- sites. In the first Se+1.75- site, Se+1.75- is bonded in a 4-coordinate geometry to one K1+ and three Sb3+ atoms. In the second Se+1.75- site, Se+1.75- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Sb3+ atoms. In the third Se+1.75- site, Se+1.75- is bonded in a 1-coordinate geometry to two equivalent K1+, one Sb3+, and one Se+1.75- atom. The Se–Se bond length is 2.43 Å. In the fourth Se+1.75- site, Se+1.75- is bonded in a 5-coordinate geometry to three equivalent K1+ and two Sb3+ atoms.

Authors:
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:
1316151
Report Number(s):
mp-9797
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; K(SbSe2)2; K-Sb-Se

Citation Formats

The Materials Project. Materials Data on K(SbSe2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1316151.
The Materials Project. Materials Data on K(SbSe2)2 by Materials Project. United States. https://doi.org/10.17188/1316151
The Materials Project. 2020. "Materials Data on K(SbSe2)2 by Materials Project". United States. https://doi.org/10.17188/1316151. https://www.osti.gov/servlets/purl/1316151.
@article{osti_1316151,
title = {Materials Data on K(SbSe2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {K(SbSe2)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Se+1.75- atoms. There are a spread of K–Se bond distances ranging from 3.41–3.88 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted see-saw-like geometry to four Se+1.75- atoms. There are a spread of Sb–Se bond distances ranging from 2.62–3.21 Å. In the second Sb3+ site, Sb3+ is bonded to five Se+1.75- atoms to form distorted edge-sharing SbSe5 square pyramids. There are a spread of Sb–Se bond distances ranging from 2.59–3.40 Å. There are four inequivalent Se+1.75- sites. In the first Se+1.75- site, Se+1.75- is bonded in a 4-coordinate geometry to one K1+ and three Sb3+ atoms. In the second Se+1.75- site, Se+1.75- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Sb3+ atoms. In the third Se+1.75- site, Se+1.75- is bonded in a 1-coordinate geometry to two equivalent K1+, one Sb3+, and one Se+1.75- atom. The Se–Se bond length is 2.43 Å. In the fourth Se+1.75- site, Se+1.75- is bonded in a 5-coordinate geometry to three equivalent K1+ and two Sb3+ atoms.},
doi = {10.17188/1316151},
url = {https://www.osti.gov/biblio/1316151}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Tue Jul 14 00:00:00 EDT 2020},
month = {Tue Jul 14 00:00:00 EDT 2020}
}