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Title: Materials Data on K3(MoO3)10 by Materials Project

Abstract

K3(MoO3)10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 1.54–2.75 Å. In the second K1+ site, K1+ is bonded in a linear geometry to two equivalent Mo+5.70+ and two equivalent O2- atoms. Both K–Mo bond lengths are 2.38 Å. Both K–O bond lengths are 1.46 Å. There are five inequivalent Mo+5.70+ sites. In the first Mo+5.70+ site, Mo+5.70+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.87–2.42 Å. In the second Mo+5.70+ site, Mo+5.70+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.96–2.51 Å. In the third Mo+5.70+ site, Mo+5.70+ is bonded in a 2-coordinate geometry to one K1+ and three O2- atoms. There are a spread of Mo–O bond distances ranging from 1.26–2.03 Å. In the fourth Mo+5.70+ site, Mo+5.70+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging frommore » 1.62–2.65 Å. In the fifth Mo+5.70+ site, Mo+5.70+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Mo–O bond distances ranging from 1.23–2.38 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Mo+5.70+ and two O2- atoms. There is one shorter (1.30 Å) and one longer (2.00 Å) O–O bond length. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and one Mo+5.70+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two O2- atoms. There are one shorter (2.81 Å) and one longer (2.93 Å) O–O bond lengths. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Mo+5.70+ and one O2- atom. The O–O bond length is 2.49 Å. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two Mo+5.70+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo+5.70+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Mo+5.70+ and one O2- atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Mo+5.70+ and two O2- atoms. The O–O bond length is 1.70 Å. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Mo+5.70+ and two O2- atoms. The O–O bond length is 2.03 Å. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mo+5.70+, and one O2- atom. The O–O bond length is 1.68 Å. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and one O2- atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and two Mo+5.70+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo+5.70+ and one O2- atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+ and one Mo+5.70+ atom. In the fifteenth O2- site, O2- is bonded in an octahedral geometry to two equivalent Mo+5.70+ and four O2- atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mo+5.70+ and two equivalent O2- atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-698648
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; K3(MoO3)10; K-Mo-O
OSTI Identifier:
1285412
DOI:
10.17188/1285412

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on K3(MoO3)10 by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1285412.
Persson, Kristin, & Project, Materials. Materials Data on K3(MoO3)10 by Materials Project. United States. doi:10.17188/1285412.
Persson, Kristin, and Project, Materials. 2014. "Materials Data on K3(MoO3)10 by Materials Project". United States. doi:10.17188/1285412. https://www.osti.gov/servlets/purl/1285412. Pub date:Sat May 17 00:00:00 EDT 2014
@article{osti_1285412,
title = {Materials Data on K3(MoO3)10 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {K3(MoO3)10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 1.54–2.75 Å. In the second K1+ site, K1+ is bonded in a linear geometry to two equivalent Mo+5.70+ and two equivalent O2- atoms. Both K–Mo bond lengths are 2.38 Å. Both K–O bond lengths are 1.46 Å. There are five inequivalent Mo+5.70+ sites. In the first Mo+5.70+ site, Mo+5.70+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.87–2.42 Å. In the second Mo+5.70+ site, Mo+5.70+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.96–2.51 Å. In the third Mo+5.70+ site, Mo+5.70+ is bonded in a 2-coordinate geometry to one K1+ and three O2- atoms. There are a spread of Mo–O bond distances ranging from 1.26–2.03 Å. In the fourth Mo+5.70+ site, Mo+5.70+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.62–2.65 Å. In the fifth Mo+5.70+ site, Mo+5.70+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Mo–O bond distances ranging from 1.23–2.38 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Mo+5.70+ and two O2- atoms. There is one shorter (1.30 Å) and one longer (2.00 Å) O–O bond length. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and one Mo+5.70+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two O2- atoms. There are one shorter (2.81 Å) and one longer (2.93 Å) O–O bond lengths. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Mo+5.70+ and one O2- atom. The O–O bond length is 2.49 Å. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two Mo+5.70+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo+5.70+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Mo+5.70+ and one O2- atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Mo+5.70+ and two O2- atoms. The O–O bond length is 1.70 Å. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Mo+5.70+ and two O2- atoms. The O–O bond length is 2.03 Å. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mo+5.70+, and one O2- atom. The O–O bond length is 1.68 Å. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and one O2- atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and two Mo+5.70+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo+5.70+ and one O2- atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+ and one Mo+5.70+ atom. In the fifteenth O2- site, O2- is bonded in an octahedral geometry to two equivalent Mo+5.70+ and four O2- atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mo+5.70+ and two equivalent O2- atoms.},
doi = {10.17188/1285412},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {5}
}

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