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Title: Materials Data on K2Mo3SO17 by Materials Project

Abstract

K2Mo3SO17 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 4-coordinate geometry to five O atoms. There are a spread of K–O bond distances ranging from 2.84–3.28 Å. In the second K site, K is bonded in a 4-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.72–3.16 Å. There are three inequivalent Mo sites. In the first Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.40 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.39 Å. In the third Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.39 Å. S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. There are seventeen inequivalent O sites. In the first O site, O ismore » bonded in a distorted bent 150 degrees geometry to one K and one Mo atom. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to three Mo atoms. In the third O site, O is bonded in a 3-coordinate geometry to three Mo atoms. In the fourth O site, O is bonded in a single-bond geometry to one Mo atom. In the fifth O site, O is bonded in a single-bond geometry to one Mo atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one K and one S atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.28 Å) and one longer (1.29 Å) O–O bond length. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one K and one Mo atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one K and one Mo atom. In the tenth O site, O is bonded in a distorted single-bond geometry to two equivalent K and one O atom. The O–O bond length is 1.23 Å. In the eleventh O site, O is bonded in a 3-coordinate geometry to three Mo atoms. In the twelfth O site, O is bonded in a distorted single-bond geometry to one K, one Mo, and one S atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to one K, one Mo, and one S atom. In the fourteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Mo and one S atom. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to one K and one O atom. In the sixteenth O site, O is bonded in a single-bond geometry to one O atom. In the seventeenth O site, O is bonded in a distorted trigonal planar geometry to two equivalent K and one Mo atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1227933
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; K2Mo3SO17; K-Mo-O-S
OSTI Identifier:
1722116
DOI:
https://doi.org/10.17188/1722116

Citation Formats

The Materials Project. Materials Data on K2Mo3SO17 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1722116.
The Materials Project. Materials Data on K2Mo3SO17 by Materials Project. United States. doi:https://doi.org/10.17188/1722116
The Materials Project. 2020. "Materials Data on K2Mo3SO17 by Materials Project". United States. doi:https://doi.org/10.17188/1722116. https://www.osti.gov/servlets/purl/1722116. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1722116,
title = {Materials Data on K2Mo3SO17 by Materials Project},
author = {The Materials Project},
abstractNote = {K2Mo3SO17 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 4-coordinate geometry to five O atoms. There are a spread of K–O bond distances ranging from 2.84–3.28 Å. In the second K site, K is bonded in a 4-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.72–3.16 Å. There are three inequivalent Mo sites. In the first Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.40 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.39 Å. In the third Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.39 Å. S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. There are seventeen inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one K and one Mo atom. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to three Mo atoms. In the third O site, O is bonded in a 3-coordinate geometry to three Mo atoms. In the fourth O site, O is bonded in a single-bond geometry to one Mo atom. In the fifth O site, O is bonded in a single-bond geometry to one Mo atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one K and one S atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.28 Å) and one longer (1.29 Å) O–O bond length. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one K and one Mo atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one K and one Mo atom. In the tenth O site, O is bonded in a distorted single-bond geometry to two equivalent K and one O atom. The O–O bond length is 1.23 Å. In the eleventh O site, O is bonded in a 3-coordinate geometry to three Mo atoms. In the twelfth O site, O is bonded in a distorted single-bond geometry to one K, one Mo, and one S atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to one K, one Mo, and one S atom. In the fourteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Mo and one S atom. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to one K and one O atom. In the sixteenth O site, O is bonded in a single-bond geometry to one O atom. In the seventeenth O site, O is bonded in a distorted trigonal planar geometry to two equivalent K and one Mo atom.},
doi = {10.17188/1722116},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}