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Title: Materials Data on K2Mo6H2Cl14O by Materials Project

Abstract

K2Mo6H2OCl14 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six Cl1- atoms to form distorted KCl6 pentagonal pyramids that share corners with two equivalent MoCl5 square pyramids, corners with two equivalent MoCl5 trigonal bipyramids, and edges with two equivalent KCl6 pentagonal pyramids. There are a spread of K–Cl bond distances ranging from 3.19–3.38 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to one O2- and four Cl1- atoms. The K–O bond length is 2.79 Å. There are a spread of K–Cl bond distances ranging from 3.16–3.49 Å. There are six inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded in a distorted T-shaped geometry to three Cl1- atoms. There are a spread of Mo–Cl bond distances ranging from 2.46–2.57 Å. In the second Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form edge-sharing MoCl5 trigonal bipyramids. There are a spread of Mo–Cl bond distances ranging from 2.43–2.60 Å. In the third Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form MoCl5 square pyramids that share corners with two equivalent KCl6 pentagonalmore » pyramids and an edgeedge with one MoCl5 trigonal bipyramid. There are a spread of Mo–Cl bond distances ranging from 2.42–2.61 Å. In the fourth Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form distorted MoCl5 trigonal bipyramids that share corners with two equivalent KCl6 pentagonal pyramids and an edgeedge with one MoCl5 trigonal bipyramid. There are a spread of Mo–Cl bond distances ranging from 2.48–3.01 Å. In the fifth Mo2+ site, Mo2+ is bonded in a 5-coordinate geometry to five Cl1- atoms. There are a spread of Mo–Cl bond distances ranging from 2.46–3.13 Å. In the sixth Mo2+ site, Mo2+ is bonded in a 5-coordinate geometry to five Cl1- atoms. There are a spread of Mo–Cl bond distances ranging from 2.46–3.07 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a distorted water-like geometry to one K1+ and two H1+ atoms. There are fourteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to three Mo2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Mo2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Mo2+ atoms. In the seventh Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Mo2+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three Mo2+ atoms. In the ninth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent K1+ and one Mo2+ atom. In the tenth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent K1+ and one Mo2+ atom. In the eleventh Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent K1+ and one Mo2+ atom. In the twelfth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two equivalent K1+ and one Mo2+ atom. In the thirteenth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one K1+ and one Mo2+ atom. In the fourteenth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one K1+ and one Mo2+ atom.« less

Publication Date:
Other Number(s):
mp-1198246
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; K2Mo6H2Cl14O; Cl-H-K-Mo-O
OSTI Identifier:
1729600
DOI:
https://doi.org/10.17188/1729600

Citation Formats

The Materials Project. Materials Data on K2Mo6H2Cl14O by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1729600.
The Materials Project. Materials Data on K2Mo6H2Cl14O by Materials Project. United States. doi:https://doi.org/10.17188/1729600
The Materials Project. 2020. "Materials Data on K2Mo6H2Cl14O by Materials Project". United States. doi:https://doi.org/10.17188/1729600. https://www.osti.gov/servlets/purl/1729600. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1729600,
title = {Materials Data on K2Mo6H2Cl14O by Materials Project},
author = {The Materials Project},
abstractNote = {K2Mo6H2OCl14 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six Cl1- atoms to form distorted KCl6 pentagonal pyramids that share corners with two equivalent MoCl5 square pyramids, corners with two equivalent MoCl5 trigonal bipyramids, and edges with two equivalent KCl6 pentagonal pyramids. There are a spread of K–Cl bond distances ranging from 3.19–3.38 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to one O2- and four Cl1- atoms. The K–O bond length is 2.79 Å. There are a spread of K–Cl bond distances ranging from 3.16–3.49 Å. There are six inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded in a distorted T-shaped geometry to three Cl1- atoms. There are a spread of Mo–Cl bond distances ranging from 2.46–2.57 Å. In the second Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form edge-sharing MoCl5 trigonal bipyramids. There are a spread of Mo–Cl bond distances ranging from 2.43–2.60 Å. In the third Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form MoCl5 square pyramids that share corners with two equivalent KCl6 pentagonal pyramids and an edgeedge with one MoCl5 trigonal bipyramid. There are a spread of Mo–Cl bond distances ranging from 2.42–2.61 Å. In the fourth Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form distorted MoCl5 trigonal bipyramids that share corners with two equivalent KCl6 pentagonal pyramids and an edgeedge with one MoCl5 trigonal bipyramid. There are a spread of Mo–Cl bond distances ranging from 2.48–3.01 Å. In the fifth Mo2+ site, Mo2+ is bonded in a 5-coordinate geometry to five Cl1- atoms. There are a spread of Mo–Cl bond distances ranging from 2.46–3.13 Å. In the sixth Mo2+ site, Mo2+ is bonded in a 5-coordinate geometry to five Cl1- atoms. There are a spread of Mo–Cl bond distances ranging from 2.46–3.07 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a distorted water-like geometry to one K1+ and two H1+ atoms. There are fourteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to three Mo2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Mo2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Mo2+ atoms. In the seventh Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Mo2+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three Mo2+ atoms. In the ninth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent K1+ and one Mo2+ atom. In the tenth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent K1+ and one Mo2+ atom. In the eleventh Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent K1+ and one Mo2+ atom. In the twelfth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two equivalent K1+ and one Mo2+ atom. In the thirteenth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one K1+ and one Mo2+ atom. In the fourteenth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one K1+ and one Mo2+ atom.},
doi = {10.17188/1729600},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}