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Title: Materials Data on KLaSiS4 by Materials Project

Abstract

KLaSiS4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.34–3.62 Å. La3+ is bonded to seven S2- atoms to form distorted LaS7 pentagonal bipyramids that share corners with two equivalent LaS7 pentagonal bipyramids, a cornercorner with one SiS4 tetrahedra, edges with two equivalent LaS7 pentagonal bipyramids, and edges with three equivalent SiS4 tetrahedra. There are a spread of La–S bond distances ranging from 2.90–3.12 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share a cornercorner with one LaS7 pentagonal bipyramid and edges with three equivalent LaS7 pentagonal bipyramids. There are a spread of Si–S bond distances ranging from 2.10–2.14 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent K1+, one La3+, and one Si4+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+, two equivalent La3+, and one Si4+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent K1+, two equivalent La3+, andmore » one Si4+ atom. In the fourth S2- site, S2- is bonded in a distorted see-saw-like geometry to one K1+, two equivalent La3+, and one Si4+ atom.« less

Publication Date:
Other Number(s):
mp-861938
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; KLaSiS4; K-La-S-Si
OSTI Identifier:
1309327
DOI:
https://doi.org/10.17188/1309327

Citation Formats

The Materials Project. Materials Data on KLaSiS4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1309327.
The Materials Project. Materials Data on KLaSiS4 by Materials Project. United States. doi:https://doi.org/10.17188/1309327
The Materials Project. 2020. "Materials Data on KLaSiS4 by Materials Project". United States. doi:https://doi.org/10.17188/1309327. https://www.osti.gov/servlets/purl/1309327. Pub date:Sat May 09 00:00:00 EDT 2020
@article{osti_1309327,
title = {Materials Data on KLaSiS4 by Materials Project},
author = {The Materials Project},
abstractNote = {KLaSiS4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.34–3.62 Å. La3+ is bonded to seven S2- atoms to form distorted LaS7 pentagonal bipyramids that share corners with two equivalent LaS7 pentagonal bipyramids, a cornercorner with one SiS4 tetrahedra, edges with two equivalent LaS7 pentagonal bipyramids, and edges with three equivalent SiS4 tetrahedra. There are a spread of La–S bond distances ranging from 2.90–3.12 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share a cornercorner with one LaS7 pentagonal bipyramid and edges with three equivalent LaS7 pentagonal bipyramids. There are a spread of Si–S bond distances ranging from 2.10–2.14 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent K1+, one La3+, and one Si4+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+, two equivalent La3+, and one Si4+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent K1+, two equivalent La3+, and one Si4+ atom. In the fourth S2- site, S2- is bonded in a distorted see-saw-like geometry to one K1+, two equivalent La3+, and one Si4+ atom.},
doi = {10.17188/1309327},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}