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Title: Materials Data on K5Mo3H2S4O2F11 by Materials Project

Abstract

K5Mo3H2S4O2F11 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to two equivalent O2- and four F1- atoms. Both K–O bond lengths are 3.07 Å. There are two shorter (2.60 Å) and two longer (2.77 Å) K–F bond lengths. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to one O2- and six F1- atoms. The K–O bond length is 3.25 Å. There are a spread of K–F bond distances ranging from 2.62–2.98 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of K–F bond distances ranging from 2.60–2.90 Å. There are two inequivalent Mo+5.33+ sites. In the first Mo+5.33+ site, Mo+5.33+ is bonded in a distorted octahedral geometry to three S2- and three F1- atoms. There are two shorter (2.36 Å) and one longer (2.43 Å) Mo–S bond lengths. There are one shorter (2.08 Å) and two longer (2.09 Å) Mo–F bond lengths. In the second Mo+5.33+ site, Mo+5.33+ is bonded in a 6-coordinate geometry to three S2- and three F1- atoms. There aremore » a spread of Mo–S bond distances ranging from 2.32–2.40 Å. There are a spread of Mo–F bond distances ranging from 2.09–2.21 Å. H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.04 Å) and one longer (1.31 Å) H–F bond length. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 11-coordinate geometry to three Mo+5.33+ and two equivalent O2- atoms. Both S–O bond lengths are 3.19 Å. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Mo+5.33+ and two equivalent O2- atoms. Both S–O bond lengths are 3.32 Å. In the third S2- site, S2- is bonded in a 2-coordinate geometry to two Mo+5.33+ atoms. O2- is bonded in a 1-coordinate geometry to two K1+, two S2-, one O2-, and one F1- atom. The O–O bond length is 1.24 Å. The O–F bond length is 2.85 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent K1+, one Mo+5.33+, and two equivalent O2- atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Mo+5.33+ atom. In the third F1- site, F1- is bonded to three K1+ and one Mo+5.33+ atom to form distorted corner-sharing FK3Mo tetrahedra. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Mo+5.33+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent K1+, one Mo+5.33+, and one H1+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one H1+ atom.« less

Publication Date:
Other Number(s):
mp-1196293
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; K5Mo3H2S4O2F11; F-H-K-Mo-O-S
OSTI Identifier:
1727084
DOI:
https://doi.org/10.17188/1727084

Citation Formats

The Materials Project. Materials Data on K5Mo3H2S4O2F11 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1727084.
The Materials Project. Materials Data on K5Mo3H2S4O2F11 by Materials Project. United States. doi:https://doi.org/10.17188/1727084
The Materials Project. 2020. "Materials Data on K5Mo3H2S4O2F11 by Materials Project". United States. doi:https://doi.org/10.17188/1727084. https://www.osti.gov/servlets/purl/1727084. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1727084,
title = {Materials Data on K5Mo3H2S4O2F11 by Materials Project},
author = {The Materials Project},
abstractNote = {K5Mo3H2S4O2F11 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to two equivalent O2- and four F1- atoms. Both K–O bond lengths are 3.07 Å. There are two shorter (2.60 Å) and two longer (2.77 Å) K–F bond lengths. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to one O2- and six F1- atoms. The K–O bond length is 3.25 Å. There are a spread of K–F bond distances ranging from 2.62–2.98 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of K–F bond distances ranging from 2.60–2.90 Å. There are two inequivalent Mo+5.33+ sites. In the first Mo+5.33+ site, Mo+5.33+ is bonded in a distorted octahedral geometry to three S2- and three F1- atoms. There are two shorter (2.36 Å) and one longer (2.43 Å) Mo–S bond lengths. There are one shorter (2.08 Å) and two longer (2.09 Å) Mo–F bond lengths. In the second Mo+5.33+ site, Mo+5.33+ is bonded in a 6-coordinate geometry to three S2- and three F1- atoms. There are a spread of Mo–S bond distances ranging from 2.32–2.40 Å. There are a spread of Mo–F bond distances ranging from 2.09–2.21 Å. H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.04 Å) and one longer (1.31 Å) H–F bond length. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 11-coordinate geometry to three Mo+5.33+ and two equivalent O2- atoms. Both S–O bond lengths are 3.19 Å. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Mo+5.33+ and two equivalent O2- atoms. Both S–O bond lengths are 3.32 Å. In the third S2- site, S2- is bonded in a 2-coordinate geometry to two Mo+5.33+ atoms. O2- is bonded in a 1-coordinate geometry to two K1+, two S2-, one O2-, and one F1- atom. The O–O bond length is 1.24 Å. The O–F bond length is 2.85 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent K1+, one Mo+5.33+, and two equivalent O2- atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Mo+5.33+ atom. In the third F1- site, F1- is bonded to three K1+ and one Mo+5.33+ atom to form distorted corner-sharing FK3Mo tetrahedra. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Mo+5.33+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent K1+, one Mo+5.33+, and one H1+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one H1+ atom.},
doi = {10.17188/1727084},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}