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Title: Materials Data on KInS2 by Materials Project

Abstract

KInS2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.23–3.36 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.25–3.43 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four S2- atoms to form corner-sharing InS4 tetrahedra. There are one shorter (2.48 Å) and three longer (2.49 Å) In–S bond lengths. In the second In3+ site, In3+ is bonded to four S2- atoms to form corner-sharing InS4 tetrahedra. There are one shorter (2.48 Å) and three longer (2.49 Å) In–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four K1+ and two equivalent In3+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four K1+ and two equivalent In3+ atoms. In the third S2- site, S2- is bonded in a distorted rectangularmore » see-saw-like geometry to two K1+ and two In3+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to four K1+ and two In3+ atoms. In the fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to two K1+ and two In3+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-505412
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; KInS2; In-K-S
OSTI Identifier:
1262528
DOI:
10.17188/1262528

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on KInS2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1262528.
Persson, Kristin, & Project, Materials. Materials Data on KInS2 by Materials Project. United States. doi:10.17188/1262528.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on KInS2 by Materials Project". United States. doi:10.17188/1262528. https://www.osti.gov/servlets/purl/1262528. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1262528,
title = {Materials Data on KInS2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {KInS2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.23–3.36 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.25–3.43 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four S2- atoms to form corner-sharing InS4 tetrahedra. There are one shorter (2.48 Å) and three longer (2.49 Å) In–S bond lengths. In the second In3+ site, In3+ is bonded to four S2- atoms to form corner-sharing InS4 tetrahedra. There are one shorter (2.48 Å) and three longer (2.49 Å) In–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four K1+ and two equivalent In3+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four K1+ and two equivalent In3+ atoms. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two K1+ and two In3+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to four K1+ and two In3+ atoms. In the fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to two K1+ and two In3+ atoms.},
doi = {10.17188/1262528},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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