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Title: Materials Data on MnC5ClO5 by Materials Project

Abstract

Mn(CO)5Cl crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four Mn(CO)5Cl clusters. Mn3+ is bonded in a 6-coordinate geometry to five C+1.60+ and one Cl1- atom. There are a spread of Mn–C bond distances ranging from 1.83–1.90 Å. The Mn–Cl bond length is 2.41 Å. There are three inequivalent C+1.60+ sites. In the first C+1.60+ site, C+1.60+ is bonded in a single-bond geometry to one Mn3+ and one O2- atom. The C–O bond length is 1.15 Å. In the second C+1.60+ site, C+1.60+ is bonded in a single-bond geometry to one Mn3+ and one O2- atom. The C–O bond length is 1.15 Å. In the third C+1.60+ site, C+1.60+ is bonded in a distorted linear geometry to one Mn3+ and one O2- atom. The C–O bond length is 1.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. Cl1- is bonded in a single-bond geometry to one Mn3+more » atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-623924
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; MnC5ClO5; C-Cl-Mn-O
OSTI Identifier:
1278225
DOI:
10.17188/1278225

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on MnC5ClO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1278225.
Persson, Kristin, & Project, Materials. Materials Data on MnC5ClO5 by Materials Project. United States. doi:10.17188/1278225.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on MnC5ClO5 by Materials Project". United States. doi:10.17188/1278225. https://www.osti.gov/servlets/purl/1278225. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1278225,
title = {Materials Data on MnC5ClO5 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Mn(CO)5Cl crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four Mn(CO)5Cl clusters. Mn3+ is bonded in a 6-coordinate geometry to five C+1.60+ and one Cl1- atom. There are a spread of Mn–C bond distances ranging from 1.83–1.90 Å. The Mn–Cl bond length is 2.41 Å. There are three inequivalent C+1.60+ sites. In the first C+1.60+ site, C+1.60+ is bonded in a single-bond geometry to one Mn3+ and one O2- atom. The C–O bond length is 1.15 Å. In the second C+1.60+ site, C+1.60+ is bonded in a single-bond geometry to one Mn3+ and one O2- atom. The C–O bond length is 1.15 Å. In the third C+1.60+ site, C+1.60+ is bonded in a distorted linear geometry to one Mn3+ and one O2- atom. The C–O bond length is 1.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. Cl1- is bonded in a single-bond geometry to one Mn3+ atom.},
doi = {10.17188/1278225},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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