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Title: Materials Data on K2La2Sb2S9 by Materials Project

Abstract

K2La2Sb2S9 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. K1+ is bonded to seven S2- atoms to form a mixture of distorted face and corner-sharing KS7 pentagonal bipyramids. There are a spread of K–S bond distances ranging from 3.22–3.34 Å. La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.89–3.05 Å. Sb5+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Sb–S bond distances ranging from 2.48–3.17 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent K1+, two equivalent La3+, and one Sb5+ atom to form distorted SK2La2Sb square pyramids that share edges with two equivalent SK2Sb4 octahedra and edges with two equivalent SK2La2Sb square pyramids. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent K1+, two equivalent La3+, one Sb5+, and one S2- atom. The S–S bond length is 2.11 Å. In the third S2- site, S2- is bonded to two equivalent K1+ and four equivalent Sb5+ atoms to form SK2Sb4 octahedra that share edges with two equivalent SK2Sb4 octahedra and edges withmore » four equivalent SK2La2Sb square pyramids. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+, two equivalent La3+, and one S2- atom. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent La3+ and two equivalent Sb5+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1223734
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; K2La2Sb2S9; K-La-S-Sb
OSTI Identifier:
1691392
DOI:
https://doi.org/10.17188/1691392

Citation Formats

The Materials Project. Materials Data on K2La2Sb2S9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1691392.
The Materials Project. Materials Data on K2La2Sb2S9 by Materials Project. United States. doi:https://doi.org/10.17188/1691392
The Materials Project. 2020. "Materials Data on K2La2Sb2S9 by Materials Project". United States. doi:https://doi.org/10.17188/1691392. https://www.osti.gov/servlets/purl/1691392. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1691392,
title = {Materials Data on K2La2Sb2S9 by Materials Project},
author = {The Materials Project},
abstractNote = {K2La2Sb2S9 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. K1+ is bonded to seven S2- atoms to form a mixture of distorted face and corner-sharing KS7 pentagonal bipyramids. There are a spread of K–S bond distances ranging from 3.22–3.34 Å. La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.89–3.05 Å. Sb5+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Sb–S bond distances ranging from 2.48–3.17 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent K1+, two equivalent La3+, and one Sb5+ atom to form distorted SK2La2Sb square pyramids that share edges with two equivalent SK2Sb4 octahedra and edges with two equivalent SK2La2Sb square pyramids. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent K1+, two equivalent La3+, one Sb5+, and one S2- atom. The S–S bond length is 2.11 Å. In the third S2- site, S2- is bonded to two equivalent K1+ and four equivalent Sb5+ atoms to form SK2Sb4 octahedra that share edges with two equivalent SK2Sb4 octahedra and edges with four equivalent SK2La2Sb square pyramids. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+, two equivalent La3+, and one S2- atom. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent La3+ and two equivalent Sb5+ atoms.},
doi = {10.17188/1691392},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}