Materials Data on MnC5ClO5 by Materials Project

doi:10.17188/1278225

Title: Materials Data on MnC5ClO5 by Materials Project

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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:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-623924

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; MnC5ClO5; C-Cl-Mn-O

OSTI Identifier:: 1278225

DOI:: https://doi.org/10.17188/1278225

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                    The Materials Project. Materials Data on MnC5ClO5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1278225.

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                    The Materials Project. Materials Data on MnC5ClO5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1278225

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                    The Materials Project. 2020.  
"Materials Data on MnC5ClO5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1278225.  https://www.osti.gov/servlets/purl/1278225. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1278225,

  title        = {Materials Data on MnC5ClO5 by Materials Project},

  author       = {The Materials Project},

  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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DOI: https://doi.org/10.17188/1278225

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