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Title: Materials Data on KSiBiS4 by Materials Project

Abstract

KBiSiS4 crystallizes in the monoclinic P2_1/c 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 3.32–3.56 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share a cornercorner with one BiS7 pentagonal bipyramid and edges with three equivalent BiS7 pentagonal bipyramids. There are a spread of Si–S bond distances ranging from 2.12–2.16 Å. Bi3+ is bonded to seven S2- atoms to form distorted BiS7 pentagonal bipyramids that share corners with two equivalent BiS7 pentagonal bipyramids, a cornercorner with one SiS4 tetrahedra, edges with two equivalent BiS7 pentagonal bipyramids, and edges with three equivalent SiS4 tetrahedra. There are a spread of Bi–S bond distances ranging from 2.78–3.19 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Si4+, and two equivalent Bi3+ atoms. In the second S2- site, S2- is bonded to three equivalent K1+, one Si4+, and one Bi3+ atom to form a mixture of distorted edge and corner-sharing SK3SiBi trigonal bipyramids. In the third S2- site, S2- is bonded in a 1-coordinatemore » geometry to two equivalent K1+, one Si4+, and two equivalent Bi3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one K1+, one Si4+, and two equivalent Bi3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-866651
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; KSiBiS4; Bi-K-S-Si
OSTI Identifier:
1311646
DOI:
https://doi.org/10.17188/1311646

Citation Formats

The Materials Project. Materials Data on KSiBiS4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1311646.
The Materials Project. Materials Data on KSiBiS4 by Materials Project. United States. doi:https://doi.org/10.17188/1311646
The Materials Project. 2020. "Materials Data on KSiBiS4 by Materials Project". United States. doi:https://doi.org/10.17188/1311646. https://www.osti.gov/servlets/purl/1311646. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1311646,
title = {Materials Data on KSiBiS4 by Materials Project},
author = {The Materials Project},
abstractNote = {KBiSiS4 crystallizes in the monoclinic P2_1/c 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 3.32–3.56 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share a cornercorner with one BiS7 pentagonal bipyramid and edges with three equivalent BiS7 pentagonal bipyramids. There are a spread of Si–S bond distances ranging from 2.12–2.16 Å. Bi3+ is bonded to seven S2- atoms to form distorted BiS7 pentagonal bipyramids that share corners with two equivalent BiS7 pentagonal bipyramids, a cornercorner with one SiS4 tetrahedra, edges with two equivalent BiS7 pentagonal bipyramids, and edges with three equivalent SiS4 tetrahedra. There are a spread of Bi–S bond distances ranging from 2.78–3.19 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Si4+, and two equivalent Bi3+ atoms. In the second S2- site, S2- is bonded to three equivalent K1+, one Si4+, and one Bi3+ atom to form a mixture of distorted edge and corner-sharing SK3SiBi trigonal bipyramids. In the third S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Si4+, and two equivalent Bi3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one K1+, one Si4+, and two equivalent Bi3+ atoms.},
doi = {10.17188/1311646},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}