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Title: Materials Data on KMoCl4O by Materials Project

Abstract

KMoOCl4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted body-centered cubic geometry to two O2- and six Cl1- atoms. There are one shorter (3.05 Å) and one longer (3.21 Å) K–O bond lengths. There are a spread of K–Cl bond distances ranging from 3.26–3.42 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.30–3.94 Å. There are two inequivalent Mo5+ sites. In the first Mo5+ site, Mo5+ is bonded in a 1-coordinate geometry to one O2- and four Cl1- atoms. The Mo–O bond length is 1.70 Å. There are three shorter (2.39 Å) and one longer (2.41 Å) Mo–Cl bond lengths. In the second Mo5+ site, Mo5+ is bonded in a 1-coordinate geometry to one O2- and four Cl1- atoms. The Mo–O bond length is 1.70 Å. There are a spread of Mo–Cl bond distances ranging from 2.38–2.42 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ andmore » one Mo5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Mo5+ atom. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one K1+ and one Mo5+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two K1+ and one Mo5+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Mo5+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Mo5+ atom. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent K1+ and one Mo5+ atom. In the sixth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two K1+ and one Mo5+ atom. In the seventh Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent K1+ and one Mo5+ atom. In the eighth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two equivalent K1+ and one Mo5+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-699552
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; KMoCl4O; Cl-K-Mo-O
OSTI Identifier:
1285531
DOI:
10.17188/1285531

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on KMoCl4O by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1285531.
Persson, Kristin, & Project, Materials. Materials Data on KMoCl4O by Materials Project. United States. doi:10.17188/1285531.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on KMoCl4O by Materials Project". United States. doi:10.17188/1285531. https://www.osti.gov/servlets/purl/1285531. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1285531,
title = {Materials Data on KMoCl4O by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {KMoOCl4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted body-centered cubic geometry to two O2- and six Cl1- atoms. There are one shorter (3.05 Å) and one longer (3.21 Å) K–O bond lengths. There are a spread of K–Cl bond distances ranging from 3.26–3.42 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.30–3.94 Å. There are two inequivalent Mo5+ sites. In the first Mo5+ site, Mo5+ is bonded in a 1-coordinate geometry to one O2- and four Cl1- atoms. The Mo–O bond length is 1.70 Å. There are three shorter (2.39 Å) and one longer (2.41 Å) Mo–Cl bond lengths. In the second Mo5+ site, Mo5+ is bonded in a 1-coordinate geometry to one O2- and four Cl1- atoms. The Mo–O bond length is 1.70 Å. There are a spread of Mo–Cl bond distances ranging from 2.38–2.42 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Mo5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Mo5+ atom. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one K1+ and one Mo5+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two K1+ and one Mo5+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Mo5+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Mo5+ atom. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent K1+ and one Mo5+ atom. In the sixth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two K1+ and one Mo5+ atom. In the seventh Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent K1+ and one Mo5+ atom. In the eighth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two equivalent K1+ and one Mo5+ atom.},
doi = {10.17188/1285531},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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