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Title: Materials Data on K2Mo4O13 by Materials Project

Abstract

K2Mo4O13 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.23 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.06 Å. There are four inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–2.43 Å. In the second Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.33 Å. In the third Mo6+ site, Mo6+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.34 Å. In the fourth Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.30 Å. There are thirteen inequivalent O2- sites. In themore » first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and two equivalent Mo6+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Mo6+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo6+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two Mo6+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and two Mo6+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and three Mo6+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and two equivalent Mo6+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo6+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-637680
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; K2Mo4O13; K-Mo-O
OSTI Identifier:
1279714
DOI:
10.17188/1279714

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on K2Mo4O13 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1279714.
Persson, Kristin, & Project, Materials. Materials Data on K2Mo4O13 by Materials Project. United States. doi:10.17188/1279714.
Persson, Kristin, and Project, Materials. 2017. "Materials Data on K2Mo4O13 by Materials Project". United States. doi:10.17188/1279714. https://www.osti.gov/servlets/purl/1279714. Pub date:Fri Jul 21 00:00:00 EDT 2017
@article{osti_1279714,
title = {Materials Data on K2Mo4O13 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {K2Mo4O13 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.23 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.06 Å. There are four inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–2.43 Å. In the second Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.33 Å. In the third Mo6+ site, Mo6+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.34 Å. In the fourth Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.30 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and two equivalent Mo6+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Mo6+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo6+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two Mo6+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and two Mo6+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and three Mo6+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and two equivalent Mo6+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo6+ atoms.},
doi = {10.17188/1279714},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}

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