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Title: Materials Data on K3Mo2Cl9 by Materials Project

Abstract

K3Mo2Cl9 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six equivalent Cl1- atoms. There are three shorter (3.31 Å) and three longer (3.40 Å) K–Cl bond lengths. In the second K1+ site, K1+ is bonded in a 12-coordinate geometry to nine Cl1- atoms. There are three shorter (3.28 Å) and six longer (3.53 Å) K–Cl bond lengths. Mo3+ is bonded to six Cl1- atoms to form face-sharing MoCl6 octahedra. There are three shorter (2.41 Å) and three longer (2.50 Å) Mo–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one K1+ and two equivalent Mo3+ atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three K1+ and one Mo3+ atom.

Publication Date:
Other Number(s):
mp-620069
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; K3Mo2Cl9; Cl-K-Mo
OSTI Identifier:
1278015
DOI:
10.17188/1278015

Citation Formats

The Materials Project. Materials Data on K3Mo2Cl9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1278015.
The Materials Project. Materials Data on K3Mo2Cl9 by Materials Project. United States. doi:10.17188/1278015.
The Materials Project. 2020. "Materials Data on K3Mo2Cl9 by Materials Project". United States. doi:10.17188/1278015. https://www.osti.gov/servlets/purl/1278015. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1278015,
title = {Materials Data on K3Mo2Cl9 by Materials Project},
author = {The Materials Project},
abstractNote = {K3Mo2Cl9 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six equivalent Cl1- atoms. There are three shorter (3.31 Å) and three longer (3.40 Å) K–Cl bond lengths. In the second K1+ site, K1+ is bonded in a 12-coordinate geometry to nine Cl1- atoms. There are three shorter (3.28 Å) and six longer (3.53 Å) K–Cl bond lengths. Mo3+ is bonded to six Cl1- atoms to form face-sharing MoCl6 octahedra. There are three shorter (2.41 Å) and three longer (2.50 Å) Mo–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one K1+ and two equivalent Mo3+ atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three K1+ and one Mo3+ atom.},
doi = {10.17188/1278015},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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