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Title: Materials Data on KMnH3(CO2)3 by Materials Project

Abstract

KMnH3(CO2)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.88–2.99 Å. Mn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.19–2.24 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two equivalent O2- atoms. The C–H bond length is 1.11 Å. Both C–O bond lengths are 1.27 Å. In the second C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+,more » one Mn2+, and one C2+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mn2+, and one C2+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Mn2+, and one C2+ atom.« less

Publication Date:
Other Number(s):
mp-1192422
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; KMnH3(CO2)3; C-H-K-Mn-O
OSTI Identifier:
1684226
DOI:
https://doi.org/10.17188/1684226

Citation Formats

The Materials Project. Materials Data on KMnH3(CO2)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1684226.
The Materials Project. Materials Data on KMnH3(CO2)3 by Materials Project. United States. doi:https://doi.org/10.17188/1684226
The Materials Project. 2020. "Materials Data on KMnH3(CO2)3 by Materials Project". United States. doi:https://doi.org/10.17188/1684226. https://www.osti.gov/servlets/purl/1684226. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1684226,
title = {Materials Data on KMnH3(CO2)3 by Materials Project},
author = {The Materials Project},
abstractNote = {KMnH3(CO2)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.88–2.99 Å. Mn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.19–2.24 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two equivalent O2- atoms. The C–H bond length is 1.11 Å. Both C–O bond lengths are 1.27 Å. In the second C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Mn2+, and one C2+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mn2+, and one C2+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Mn2+, and one C2+ atom.},
doi = {10.17188/1684226},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}