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Title: Materials Data on KNb2PS10 by Materials Project

Abstract

KNb2PS10 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. K1+ is bonded in a 5-coordinate geometry to five S+1.60- atoms. There are a spread of K–S bond distances ranging from 3.34–3.81 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to eight S+1.60- atoms to form NbS8 hexagonal bipyramids that share an edgeedge with one PS4 tetrahedra and faces with two equivalent NbS8 hexagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.50–2.66 Å. In the second Nb5+ site, Nb5+ is bonded to eight S+1.60- atoms to form NbS8 hexagonal bipyramids that share an edgeedge with one PS4 tetrahedra and faces with two equivalent NbS8 hexagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.50–2.66 Å. P5+ is bonded to four S+1.60- atoms to form PS4 tetrahedra that share edges with two NbS8 hexagonal bipyramids. There are a spread of P–S bond distances ranging from 1.99–2.10 Å. There are ten inequivalent S+1.60- sites. In the first S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to two Nb5+ and one S+1.60- atom. The S–S bond length is 2.05 Å. In the second S+1.60- site, S+1.60-more » is bonded in a 4-coordinate geometry to one K1+, two Nb5+, and one S+1.60- atom. The S–S bond length is 2.05 Å. In the third S+1.60- site, S+1.60- is bonded in a 1-coordinate geometry to two equivalent K1+ and one P5+ atom. In the fourth S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to two Nb5+ and one S+1.60- atom. In the fifth S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to two Nb5+ and one P5+ atom. In the sixth S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to one K1+, one Nb5+, and one P5+ atom. In the seventh S+1.60- site, S+1.60- is bonded in an L-shaped geometry to one Nb5+ and one P5+ atom. In the eighth S+1.60- site, S+1.60- is bonded in a 2-coordinate geometry to two Nb5+ and one S+1.60- atom. The S–S bond length is 2.03 Å. In the ninth S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to two Nb5+ and one S+1.60- atom. In the tenth S+1.60- site, S+1.60- is bonded in a 4-coordinate geometry to one K1+, two Nb5+, and one S+1.60- atom.« less

Publication Date:
Other Number(s):
mp-542972
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; KNb2PS10; K-Nb-P-S
OSTI Identifier:
1266809
DOI:
https://doi.org/10.17188/1266809

Citation Formats

The Materials Project. Materials Data on KNb2PS10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1266809.
The Materials Project. Materials Data on KNb2PS10 by Materials Project. United States. doi:https://doi.org/10.17188/1266809
The Materials Project. 2020. "Materials Data on KNb2PS10 by Materials Project". United States. doi:https://doi.org/10.17188/1266809. https://www.osti.gov/servlets/purl/1266809. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1266809,
title = {Materials Data on KNb2PS10 by Materials Project},
author = {The Materials Project},
abstractNote = {KNb2PS10 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. K1+ is bonded in a 5-coordinate geometry to five S+1.60- atoms. There are a spread of K–S bond distances ranging from 3.34–3.81 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to eight S+1.60- atoms to form NbS8 hexagonal bipyramids that share an edgeedge with one PS4 tetrahedra and faces with two equivalent NbS8 hexagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.50–2.66 Å. In the second Nb5+ site, Nb5+ is bonded to eight S+1.60- atoms to form NbS8 hexagonal bipyramids that share an edgeedge with one PS4 tetrahedra and faces with two equivalent NbS8 hexagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.50–2.66 Å. P5+ is bonded to four S+1.60- atoms to form PS4 tetrahedra that share edges with two NbS8 hexagonal bipyramids. There are a spread of P–S bond distances ranging from 1.99–2.10 Å. There are ten inequivalent S+1.60- sites. In the first S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to two Nb5+ and one S+1.60- atom. The S–S bond length is 2.05 Å. In the second S+1.60- site, S+1.60- is bonded in a 4-coordinate geometry to one K1+, two Nb5+, and one S+1.60- atom. The S–S bond length is 2.05 Å. In the third S+1.60- site, S+1.60- is bonded in a 1-coordinate geometry to two equivalent K1+ and one P5+ atom. In the fourth S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to two Nb5+ and one S+1.60- atom. In the fifth S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to two Nb5+ and one P5+ atom. In the sixth S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to one K1+, one Nb5+, and one P5+ atom. In the seventh S+1.60- site, S+1.60- is bonded in an L-shaped geometry to one Nb5+ and one P5+ atom. In the eighth S+1.60- site, S+1.60- is bonded in a 2-coordinate geometry to two Nb5+ and one S+1.60- atom. The S–S bond length is 2.03 Å. In the ninth S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to two Nb5+ and one S+1.60- atom. In the tenth S+1.60- site, S+1.60- is bonded in a 4-coordinate geometry to one K1+, two Nb5+, and one S+1.60- atom.},
doi = {10.17188/1266809},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}