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Title: Materials Data on KNiPS4 by Materials Project

Abstract

KNiPS4 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (3.39 Å) and four longer (3.49 Å) K–S bond lengths. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Ni–S bond lengths are 2.21 Å. In the second Ni2+ site, Ni2+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Ni–S bond lengths are 2.22 Å. P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.05 Å) and two longer (2.06 Å) P–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent K1+, one Ni2+, and one P5+ atom to form a mixture of distorted corner and edge-sharing SK2NiP trigonal pyramids. In the second S2- site, S2- is bonded to two equivalent K1+, one Ni2+, and one P5+ atom to form a mixture of distorted corner and edge-sharing SK2NiP trigonal pyramids.

Publication Date:
Other Number(s):
mp-662530
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; KNiPS4; K-Ni-P-S
OSTI Identifier:
1281405
DOI:
https://doi.org/10.17188/1281405

Citation Formats

The Materials Project. Materials Data on KNiPS4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1281405.
The Materials Project. Materials Data on KNiPS4 by Materials Project. United States. doi:https://doi.org/10.17188/1281405
The Materials Project. 2020. "Materials Data on KNiPS4 by Materials Project". United States. doi:https://doi.org/10.17188/1281405. https://www.osti.gov/servlets/purl/1281405. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1281405,
title = {Materials Data on KNiPS4 by Materials Project},
author = {The Materials Project},
abstractNote = {KNiPS4 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (3.39 Å) and four longer (3.49 Å) K–S bond lengths. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Ni–S bond lengths are 2.21 Å. In the second Ni2+ site, Ni2+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Ni–S bond lengths are 2.22 Å. P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.05 Å) and two longer (2.06 Å) P–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent K1+, one Ni2+, and one P5+ atom to form a mixture of distorted corner and edge-sharing SK2NiP trigonal pyramids. In the second S2- site, S2- is bonded to two equivalent K1+, one Ni2+, and one P5+ atom to form a mixture of distorted corner and edge-sharing SK2NiP trigonal pyramids.},
doi = {10.17188/1281405},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}