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Title: Materials Data on K4Nb2S10O by Materials Project

Abstract

K4Nb2S10O crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to nine S+1.20- atoms. There are a spread of K–S bond distances ranging from 3.15–3.86 Å. In the second K1+ site, K1+ is bonded in a 1-coordinate geometry to eight S+1.20- and one O2- atom. There are a spread of K–S bond distances ranging from 3.31–3.69 Å. The K–O bond length is 2.89 Å. In the third K1+ site, K1+ is bonded in a 10-coordinate geometry to nine S+1.20- and one O2- atom. There are a spread of K–S bond distances ranging from 3.29–3.70 Å. The K–O bond length is 3.31 Å. In the fourth K1+ site, K1+ is bonded in a 1-coordinate geometry to five S+1.20- and one O2- atom. There are a spread of K–S bond distances ranging from 3.34–3.81 Å. The K–O bond length is 2.66 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a distorted single-bond geometry to six S+1.20- and one O2- atom. There are a spread of Nb–S bond distances ranging from 2.49–2.92 Å. The Nb–Omore » bond length is 1.80 Å. In the second Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to seven S+1.20- atoms. There are a spread of Nb–S bond distances ranging from 2.27–2.88 Å. There are ten inequivalent S+1.20- sites. In the first S+1.20- site, S+1.20- is bonded in a 3-coordinate geometry to four K1+ and two Nb5+ atoms. In the second S+1.20- site, S+1.20- is bonded in a 1-coordinate geometry to four K1+ and one Nb5+ atom. In the third S+1.20- site, S+1.20- is bonded in a 4-coordinate geometry to two K1+, one Nb5+, and one S+1.20- atom. The S–S bond length is 2.08 Å. In the fourth S+1.20- site, S+1.20- is bonded in a 5-coordinate geometry to three K1+, one Nb5+, and one S+1.20- atom. The S–S bond length is 2.08 Å. In the fifth S+1.20- site, S+1.20- is bonded in a 1-coordinate geometry to four K1+, one Nb5+, and one S+1.20- atom. The S–S bond length is 2.08 Å. In the sixth S+1.20- site, S+1.20- is bonded in a 1-coordinate geometry to three K1+, two Nb5+, and one S+1.20- atom. In the seventh S+1.20- site, S+1.20- is bonded in a 1-coordinate geometry to three K1+, one Nb5+, and one S+1.20- atom. In the eighth S+1.20- site, S+1.20- is bonded in a 1-coordinate geometry to two K1+, two Nb5+, and one S+1.20- atom. The S–S bond length is 2.08 Å. In the ninth S+1.20- site, S+1.20- is bonded in a 5-coordinate geometry to three K1+, one Nb5+, and one S+1.20- atom. In the tenth S+1.20- site, S+1.20- is bonded in a 5-coordinate geometry to three K1+, one Nb5+, and one S+1.20- atom. O2- is bonded in a 1-coordinate geometry to three K1+ and one Nb5+ atom.« less

Publication Date:
Other Number(s):
mp-558475
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; K4Nb2S10O; K-Nb-O-S
OSTI Identifier:
1270353
DOI:
https://doi.org/10.17188/1270353

Citation Formats

The Materials Project. Materials Data on K4Nb2S10O by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270353.
The Materials Project. Materials Data on K4Nb2S10O by Materials Project. United States. doi:https://doi.org/10.17188/1270353
The Materials Project. 2020. "Materials Data on K4Nb2S10O by Materials Project". United States. doi:https://doi.org/10.17188/1270353. https://www.osti.gov/servlets/purl/1270353. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1270353,
title = {Materials Data on K4Nb2S10O by Materials Project},
author = {The Materials Project},
abstractNote = {K4Nb2S10O crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to nine S+1.20- atoms. There are a spread of K–S bond distances ranging from 3.15–3.86 Å. In the second K1+ site, K1+ is bonded in a 1-coordinate geometry to eight S+1.20- and one O2- atom. There are a spread of K–S bond distances ranging from 3.31–3.69 Å. The K–O bond length is 2.89 Å. In the third K1+ site, K1+ is bonded in a 10-coordinate geometry to nine S+1.20- and one O2- atom. There are a spread of K–S bond distances ranging from 3.29–3.70 Å. The K–O bond length is 3.31 Å. In the fourth K1+ site, K1+ is bonded in a 1-coordinate geometry to five S+1.20- and one O2- atom. There are a spread of K–S bond distances ranging from 3.34–3.81 Å. The K–O bond length is 2.66 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a distorted single-bond geometry to six S+1.20- and one O2- atom. There are a spread of Nb–S bond distances ranging from 2.49–2.92 Å. The Nb–O bond length is 1.80 Å. In the second Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to seven S+1.20- atoms. There are a spread of Nb–S bond distances ranging from 2.27–2.88 Å. There are ten inequivalent S+1.20- sites. In the first S+1.20- site, S+1.20- is bonded in a 3-coordinate geometry to four K1+ and two Nb5+ atoms. In the second S+1.20- site, S+1.20- is bonded in a 1-coordinate geometry to four K1+ and one Nb5+ atom. In the third S+1.20- site, S+1.20- is bonded in a 4-coordinate geometry to two K1+, one Nb5+, and one S+1.20- atom. The S–S bond length is 2.08 Å. In the fourth S+1.20- site, S+1.20- is bonded in a 5-coordinate geometry to three K1+, one Nb5+, and one S+1.20- atom. The S–S bond length is 2.08 Å. In the fifth S+1.20- site, S+1.20- is bonded in a 1-coordinate geometry to four K1+, one Nb5+, and one S+1.20- atom. The S–S bond length is 2.08 Å. In the sixth S+1.20- site, S+1.20- is bonded in a 1-coordinate geometry to three K1+, two Nb5+, and one S+1.20- atom. In the seventh S+1.20- site, S+1.20- is bonded in a 1-coordinate geometry to three K1+, one Nb5+, and one S+1.20- atom. In the eighth S+1.20- site, S+1.20- is bonded in a 1-coordinate geometry to two K1+, two Nb5+, and one S+1.20- atom. The S–S bond length is 2.08 Å. In the ninth S+1.20- site, S+1.20- is bonded in a 5-coordinate geometry to three K1+, one Nb5+, and one S+1.20- atom. In the tenth S+1.20- site, S+1.20- is bonded in a 5-coordinate geometry to three K1+, one Nb5+, and one S+1.20- atom. O2- is bonded in a 1-coordinate geometry to three K1+ and one Nb5+ atom.},
doi = {10.17188/1270353},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}