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Title: Materials Data on KMnH4Cl3O2 by Materials Project

Abstract

KMnH4O2Cl3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one KMnH4O2Cl3 sheet oriented in the (0, 0, 1) direction. K1+ is bonded in a 6-coordinate geometry to one H1+, one O2-, and four Cl1- atoms. The K–H bond length is 2.90 Å. The K–O bond length is 3.31 Å. There are a spread of K–Cl bond distances ranging from 2.78–3.28 Å. Mn2+ is bonded in a distorted linear geometry to two O2- and two Cl1- atoms. There is one shorter (1.63 Å) and one longer (1.68 Å) Mn–O bond length. There are one shorter (2.77 Å) and one longer (2.96 Å) Mn–Cl bond lengths. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.95 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.42 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometrymore » to one O2- atom. The H–O bond length is 1.06 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mn2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one K1+, one Mn2+, and two H1+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one K1+ and one Mn2+ atom. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent K1+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted water-like geometry to one K1+ and one Mn2+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-743617
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; KMnH4Cl3O2; Cl-H-K-Mn-O
OSTI Identifier:
1288032
DOI:
https://doi.org/10.17188/1288032

Citation Formats

The Materials Project. Materials Data on KMnH4Cl3O2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1288032.
The Materials Project. Materials Data on KMnH4Cl3O2 by Materials Project. United States. doi:https://doi.org/10.17188/1288032
The Materials Project. 2020. "Materials Data on KMnH4Cl3O2 by Materials Project". United States. doi:https://doi.org/10.17188/1288032. https://www.osti.gov/servlets/purl/1288032. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1288032,
title = {Materials Data on KMnH4Cl3O2 by Materials Project},
author = {The Materials Project},
abstractNote = {KMnH4O2Cl3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one KMnH4O2Cl3 sheet oriented in the (0, 0, 1) direction. K1+ is bonded in a 6-coordinate geometry to one H1+, one O2-, and four Cl1- atoms. The K–H bond length is 2.90 Å. The K–O bond length is 3.31 Å. There are a spread of K–Cl bond distances ranging from 2.78–3.28 Å. Mn2+ is bonded in a distorted linear geometry to two O2- and two Cl1- atoms. There is one shorter (1.63 Å) and one longer (1.68 Å) Mn–O bond length. There are one shorter (2.77 Å) and one longer (2.96 Å) Mn–Cl bond lengths. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.95 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.42 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.06 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mn2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one K1+, one Mn2+, and two H1+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one K1+ and one Mn2+ atom. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent K1+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted water-like geometry to one K1+ and one Mn2+ atom.},
doi = {10.17188/1288032},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}